vasp.5.4.1 05Feb16 (build Dec 06 2017 11:57:59) gamma-only executed on LinuxIFC date 2018.01.09 20:57:42 running on 144 total cores distrk: each k-point on 144 cores, 1 groups distr: one band on NCORES_PER_BAND= 36 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Cu 22Jun2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE O 08Apr2002 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE= 4 - approx SQRT( number of cores) | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NPAR=number of cores might be grossly inefficient | | on modern multi-core architectures or massively parallel machines. | | Do your own testing !!!! | | Unfortunately you need to use the default for GW and RPA calculations. | | (for HF NCORE is supported but not extensively tested yet) | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Cu 22Jun2005 VRHFIN =Cu: d10 p1 LEXCH = PE EATOM = 1390.9808 eV, 102.2342 Ry TITEL = PAW_PBE Cu 22Jun2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 63.546; ZVAL = 11.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 295.446; ENMIN = 221.585 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 586.980 DEXC = 0.000 RMAX = 2.344 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.302 radius for radial grids RDEPT = 1.771 core radius for aug-charge Atomic configuration 9 entries n l j E occ. 1 0 0.50 -8850.2468 2.0000 2 0 0.50 -1062.3498 2.0000 2 1 1.50 -916.8226 6.0000 3 0 0.50 -114.6929 2.0000 3 1 1.50 -72.1325 6.0000 3 2 2.50 -5.0394 10.0000 4 0 0.50 -4.6097 1.0000 4 1 0.50 -4.0817 0.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -5.0393973 23 2.200 2 10.8846608 23 2.200 0 -4.6097109 23 2.200 0 8.2520465 23 2.200 1 -2.7211652 23 2.200 1 21.7055443 23 2.200 3 2.7211652 23 2.300 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE C 08Apr2002 VRHFIN =C: s2p2 LEXCH = PE EATOM = 147.1560 eV, 10.8157 Ry TITEL = PAW_PBE C 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 12.011; ZVAL = 4.000 mass and valenz RCORE = 1.500 outmost cutoff radius RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 644.873 DEXC = 0.000 RMAX = 1.529 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.501 radius for radial grids RDEPT = 1.300 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -273.3789 2.0000 2 0 0.50 -13.7508 2.0000 2 1 0.50 -5.2854 2.0000 3 2 1.50 -5.4423 0.0000 Description l E TYP RCUT TYP RCUT 0 -13.7508458 23 1.200 0 -8.2022199 23 1.200 1 -5.2854383 23 1.500 1 34.0145650 23 1.500 2 -5.4423304 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: At the moment your POTCAR file does not contain real space | | projectors, and has to be modified, BUT if you | | want to do an extremely accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- PAW_PBE Cu 22Jun2005 : energy of atom 1 EATOM=-1390.9808 kinetic energy error for atom= 0.0037 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0014 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 3 EATOM= -147.1560 kinetic energy error for atom= 0.0071 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 4 EATOM= -432.3788 kinetic energy error for atom= 0.0208 (will be added to EATOM!!) POSCAR: Cu H C O positions in cartesian coordinates No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 VTST: version 3.1, (03/28/14) CHAIN: initializing optimizer OPT: Using Conjugate-Gradient optimizer OPT: CG, Init OPT: CG, FDSTEP 0.005000 OPT: CG, MAXMOVE 0.200000 CHAIN: Read ICHAIN 0 POSCAR: Cu H C O positions in cartesian coordinates No initial velocities read in -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.566 1.000 0.434- 151 1.95 128 1.95 117 1.95 142 1.95 3 2.45 2 0.000 0.566 1.000- 143 1.95 120 1.95 149 1.95 126 1.95 4 2.45 3 0.434 1.000 0.566- 141 1.95 118 1.95 127 1.95 152 1.95 1 2.45 4 0.000 0.434 1.000- 150 1.95 119 1.95 125 1.95 144 1.95 2 2.45 5 0.566 0.434 1.000- 109 1.95 146 1.95 134 1.95 121 1.95 7 2.45 6 0.000 1.000 0.434- 148 1.95 112 1.95 135 1.95 123 1.95 8 2.45 7 0.434 0.566 1.000- 145 1.95 122 1.95 110 1.95 133 1.95 5 2.45 8 0.000 0.000 0.566- 136 1.95 124 1.95 147 1.95 111 1.95 6 2.45 9 0.566 0.000 1.000- 131 1.95 156 1.95 113 1.95 138 1.95 11 2.45 10 0.000 0.434 0.566- 139 1.95 129 1.95 154 1.95 116 1.95 12 2.45 11 0.434 1.000 1.000- 155 1.95 114 1.95 137 1.95 132 1.95 9 2.45 12 0.000 0.566 0.434- 140 1.95 130 1.95 153 1.95 115 1.95 10 2.45 13 0.734 0.734 0.502- 108 1.09 14 0.734 0.734 0.030- 105 1.09 15 0.502 0.030 0.734- 106 1.09 16 0.030 0.502 0.734- 107 1.09 17 0.734 0.502 0.030- 103 1.09 18 0.734 0.030 0.502- 102 1.09 19 0.502 0.734 0.734- 101 1.09 20 0.030 0.734 0.734- 104 1.09 21 0.734 0.030 0.734- 98 1.09 22 0.734 0.502 0.734- 99 1.09 23 0.502 0.734 0.030- 100 1.09 24 0.030 0.734 0.502- 97 1.09 25 0.266 0.266 0.498- 96 1.09 26 0.266 0.266 0.970- 93 1.09 27 0.970 0.498 0.266- 94 1.09 28 0.498 0.970 0.266- 95 1.09 29 0.498 0.266 0.970- 91 1.09 30 0.970 0.266 0.498- 90 1.09 31 0.266 0.498 0.266- 89 1.09 32 0.266 0.970 0.266- 92 1.09 33 0.970 0.266 0.266- 86 1.09 34 0.498 0.266 0.266- 87 1.09 35 0.266 0.498 0.970- 88 1.09 36 0.266 0.970 0.498- 85 1.09 37 0.258 0.968 0.387- 85 1.40 92 1.40 76 1.49 38 0.968 0.258 0.387- 90 1.40 86 1.40 75 1.49 39 0.387 0.387 0.258- 89 1.40 87 1.40 73 1.49 40 0.387 0.387 0.968- 88 1.40 91 1.40 74 1.49 41 0.258 0.387 0.387- 96 1.40 89 1.40 82 1.49 42 0.968 0.387 0.387- 90 1.40 94 1.40 81 1.49 43 0.387 0.258 0.968- 93 1.40 91 1.40 83 1.49 44 0.387 0.968 0.258- 95 1.40 92 1.40 84 1.49 45 0.258 0.387 0.968- 88 1.40 93 1.40 77 1.49 46 0.968 0.387 0.258- 94 1.40 86 1.40 78 1.49 47 0.387 0.968 0.387- 85 1.40 95 1.40 80 1.49 48 0.387 0.258 0.387- 96 1.40 87 1.40 79 1.49 49 0.032 0.742 0.613- 104 1.40 97 1.40 64 1.49 50 0.742 0.032 0.613- 98 1.40 102 1.40 63 1.49 51 0.613 0.613 0.742- 101 1.40 99 1.40 61 1.49 52 0.613 0.613 0.032- 100 1.40 103 1.40 62 1.49 53 0.613 0.742 0.613- 101 1.40 108 1.40 70 1.49 54 0.613 0.032 0.613- 106 1.40 102 1.40 69 1.49 55 0.742 0.613 0.032- 105 1.40 103 1.40 71 1.49 56 0.032 0.613 0.742- 104 1.40 107 1.40 72 1.49 57 0.613 0.742 0.032- 100 1.40 105 1.40 65 1.49 58 0.613 0.032 0.742- 98 1.40 106 1.40 66 1.49 59 0.032 0.613 0.613- 107 1.40 97 1.40 68 1.49 60 0.742 0.613 0.613- 99 1.40 108 1.40 67 1.49 61 0.569 0.569 0.837- 145 1.28 109 1.28 51 1.49 62 0.569 0.569 0.025- 110 1.28 146 1.28 52 1.49 63 0.837 0.025 0.569- 111 1.28 148 1.28 50 1.49 64 0.025 0.837 0.569- 147 1.28 112 1.28 49 1.49 65 0.569 0.837 0.025- 113 1.28 155 1.28 57 1.49 66 0.569 0.025 0.837- 114 1.28 156 1.28 58 1.49 67 0.837 0.569 0.569- 154 1.28 115 1.28 60 1.49 68 0.025 0.569 0.569- 116 1.28 153 1.28 59 1.49 69 0.569 0.025 0.569- 152 1.28 117 1.28 54 1.49 70 0.569 0.837 0.569- 118 1.28 151 1.28 53 1.49 71 0.837 0.569 0.025- 149 1.28 119 1.28 55 1.49 72 0.025 0.569 0.837- 120 1.28 150 1.28 56 1.49 73 0.431 0.431 0.163- 133 1.28 121 1.28 39 1.49 74 0.431 0.431 0.975- 122 1.28 134 1.28 40 1.49 75 0.975 0.163 0.431- 136 1.28 123 1.28 38 1.49 76 0.163 0.975 0.431- 124 1.28 135 1.28 37 1.49 77 0.163 0.431 0.975- 143 1.28 125 1.28 45 1.49 78 0.975 0.431 0.163- 126 1.28 144 1.28 46 1.49 79 0.431 0.163 0.431- 127 1.28 142 1.28 48 1.49 80 0.431 0.975 0.431- 141 1.28 128 1.28 47 1.49 81 0.975 0.431 0.431- 129 1.28 140 1.28 42 1.49 82 0.163 0.431 0.431- 139 1.28 130 1.28 41 1.49 83 0.431 0.163 0.975- 131 1.28 137 1.28 43 1.49 84 0.431 0.975 0.163- 132 1.28 138 1.28 44 1.49 85 0.301 0.968 0.431- 36 1.09 37 1.40 47 1.40 86 0.968 0.301 0.301- 33 1.09 46 1.40 38 1.40 87 0.431 0.301 0.301- 34 1.09 39 1.40 48 1.40 88 0.301 0.431 0.968- 35 1.09 45 1.40 40 1.40 89 0.301 0.431 0.301- 31 1.09 39 1.40 41 1.40 90 0.968 0.301 0.431- 30 1.09 38 1.40 42 1.40 91 0.431 0.301 0.968- 29 1.09 43 1.40 40 1.40 92 0.301 0.968 0.301- 32 1.09 44 1.40 37 1.40 93 0.301 0.301 0.968- 26 1.09 43 1.40 45 1.40 94 0.968 0.431 0.301- 27 1.09 46 1.40 42 1.40 95 0.431 0.968 0.301- 28 1.09 44 1.40 47 1.40 96 0.301 0.301 0.431- 25 1.09 48 1.40 41 1.40 97 0.032 0.699 0.569- 24 1.09 59 1.40 49 1.40 98 0.699 0.032 0.699- 21 1.09 50 1.40 58 1.40 99 0.699 0.569 0.699- 22 1.09 60 1.40 51 1.40 100 0.569 0.699 0.032- 23 1.09 52 1.40 57 1.40 101 0.569 0.699 0.699- 19 1.09 53 1.40 51 1.40 102 0.699 0.032 0.569- 18 1.09 54 1.40 50 1.40 103 0.699 0.569 0.032- 17 1.09 55 1.40 52 1.40 104 0.032 0.699 0.699- 20 1.09 49 1.40 56 1.40 105 0.699 0.699 0.032- 14 1.09 55 1.40 57 1.40 106 0.569 0.032 0.699- 15 1.09 54 1.40 58 1.40 107 0.032 0.569 0.699- 16 1.09 59 1.40 56 1.40 108 0.699 0.699 0.569- 13 1.09 60 1.40 53 1.40 109 0.614 0.491 0.874- 61 1.28 5 1.95 110 0.491 0.614 0.021- 62 1.28 7 1.95 111 0.874 0.021 0.614- 63 1.28 8 1.95 112 0.021 0.874 0.491- 64 1.28 6 1.95 113 0.614 0.874 0.021- 65 1.28 9 1.95 114 0.491 0.021 0.874- 66 1.28 11 1.95 115 0.874 0.614 0.491- 67 1.28 12 1.95 116 0.021 0.491 0.614- 68 1.28 10 1.95 117 0.614 0.021 0.491- 69 1.28 1 1.95 118 0.491 0.874 0.614- 70 1.28 3 1.95 119 0.874 0.491 0.021- 71 1.28 4 1.95 120 0.021 0.614 0.874- 72 1.28 2 1.95 121 0.509 0.386 0.126- 73 1.28 5 1.95 122 0.386 0.509 0.979- 74 1.28 7 1.95 123 0.979 0.126 0.386- 75 1.28 6 1.95 124 0.126 0.979 0.509- 76 1.28 8 1.95 125 0.126 0.386 0.979- 77 1.28 4 1.95 126 0.979 0.509 0.126- 78 1.28 2 1.95 127 0.386 0.126 0.509- 79 1.28 3 1.95 128 0.509 0.979 0.386- 80 1.28 1 1.95 129 0.979 0.386 0.509- 81 1.28 10 1.95 130 0.126 0.509 0.386- 82 1.28 12 1.95 131 0.509 0.126 0.979- 83 1.28 9 1.95 132 0.386 0.979 0.126- 84 1.28 11 1.95 133 0.386 0.509 0.126- 73 1.28 7 1.95 134 0.509 0.386 0.979- 74 1.28 5 1.95 135 0.126 0.979 0.386- 76 1.28 6 1.95 136 0.979 0.126 0.509- 75 1.28 8 1.95 137 0.386 0.126 0.979- 83 1.28 11 1.95 138 0.509 0.979 0.126- 84 1.28 9 1.95 139 0.126 0.386 0.509- 82 1.28 10 1.95 140 0.979 0.509 0.386- 81 1.28 12 1.95 141 0.386 0.979 0.509- 80 1.28 3 1.95 142 0.509 0.126 0.386- 79 1.28 1 1.95 143 0.126 0.509 0.979- 77 1.28 2 1.95 144 0.979 0.386 0.126- 78 1.28 4 1.95 145 0.491 0.614 0.874- 61 1.28 7 1.95 146 0.614 0.491 0.021- 62 1.28 5 1.95 147 0.021 0.874 0.614- 64 1.28 8 1.95 148 0.874 0.021 0.491- 63 1.28 6 1.95 149 0.874 0.614 0.021- 71 1.28 2 1.95 150 0.021 0.491 0.874- 72 1.28 4 1.95 151 0.614 0.874 0.491- 70 1.28 1 1.95 152 0.491 0.021 0.614- 69 1.28 3 1.95 153 0.021 0.614 0.491- 68 1.28 12 1.95 154 0.874 0.491 0.614- 67 1.28 10 1.95 155 0.491 0.874 0.021- 65 1.28 11 1.95 156 0.614 0.021 0.874- 66 1.28 9 1.95 IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. KPOINTS: KPOINTS created by Atomic Simulation Env Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 452 number of dos NEDOS = 301 number of ions NIONS = 156 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = ****** max r-space proj IRMAX = 1 max aug-charges IRDMAX= 17589 dimension x,y,z NGX = 140 NGY = 140 NGZ = 140 dimension x,y,z NGXF= 280 NGYF= 280 NGZF= 280 support grid NGXF= 280 NGYF= 280 NGZF= 280 ions per type = 12 24 72 48 NGX,Y,Z is equivalent to a cutoff of 12.49, 12.49, 12.49 a.u. NGXF,Y,Z is equivalent to a cutoff of 24.99, 24.99, 24.99 a.u. I would recommend the setting: dimension x,y,z NGX = 139 NGY = 139 NGZ = 139 SYSTEM = unknown system POSCAR = Cu H C O Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 34.63 34.63 34.63*2*pi/ulx,y,z ENINI = 520.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 250; NELMIN= 6; NELMDL= -5 # of ELM steps EDIFF = 0.1E-05 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 0 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 500 number of steps for IOM NBLOCK = 1; KBLOCK = 500 inner block; outer block IBRION = 3 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.0000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.00 mass= -0.793E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 63.55 1.00 12.01 16.00 Ionic Valenz ZVAL = 11.00 1.00 4.00 6.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 -1.00 -1.00 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 732.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.01 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 58 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.55E-09 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 29.30 197.70 Fermi-wavevector in a.u.,A,eV,Ry = 0.889065 1.680090 10.754548 0.790437 Thomas-Fermi vector in A = 2.010577 Write flags LWAVE = F write WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 11 0 simple, 1 ext, 2 COOP (PROOUT) Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 0 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = 0.100 relaxation time in fs Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field -------------------------------------------------------------------------------------------------------- quickmin algorithm: (dynamic with friction) charge density and potential will be updated during run spin polarized calculation Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009)) preconditioned conjugated gradient perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 86 reciprocal scheme for non local part use partial core corrections no Harris-corrections to forces use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.01 -------------------------------------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 4570.19 direct lattice vectors reciprocal lattice vectors 18.627300000 0.000000000 0.000000000 0.053684646 -0.030994845 -0.021916665 9.313650000 16.131715004 0.000000000 0.000000000 0.061989689 -0.021916665 9.313650000 5.377238335 15.209126762 0.000000000 0.000000000 0.065749994 length of vectors 18.627300000 18.627300000 18.627300000 0.065749994 0.065749994 0.065749994 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.56573406 0.99999942 0.43426556 0.00000081 0.56573858 0.99999934 0.43425946 0.99999948 0.56573991 0.00000038 0.43426425 0.99999869 0.56573384 0.43426673 0.99999869 0.00000010 0.99999894 0.43426885 0.43425918 0.56574128 0.99999869 0.00000094 0.00000007 0.56574188 0.56573814 0.00000022 0.99999934 0.00000083 0.43426107 0.56573728 0.43426421 0.99999920 0.99999869 0.00000076 0.56573555 0.43426293 0.73367258 0.73367151 0.50239176 0.73367379 0.73367237 0.03026209 0.50239168 0.03026197 0.73367263 0.03026390 0.50239138 0.73367131 0.73367236 0.50239277 0.03026143 0.73367276 0.03026313 0.50239242 0.50239080 0.73367283 0.73367197 0.03026397 0.73367239 0.73367329 0.73367320 0.03026237 0.73367329 0.73367235 0.50239178 0.73367197 0.50239166 0.73367321 0.03026143 0.03026437 0.73367213 0.50239176 0.26632731 0.26632635 0.49760845 0.26632881 0.26632699 0.96973549 0.96973817 0.49760798 0.26632627 0.49760843 0.96973611 0.26632693 0.49760862 0.26632823 0.96973549 0.96973790 0.26632675 0.49760911 0.26632727 0.49760860 0.26632627 0.26632831 0.96973590 0.26632758 0.96973800 0.26632711 0.26632758 0.49760721 0.26632795 0.26632693 0.26632708 0.49760928 0.96973549 0.26632738 0.96973655 0.49760977 0.25754434 0.96808901 0.38718462 0.96809132 0.25754379 0.38718331 0.38718166 0.38718291 0.25754404 0.38718319 0.38718457 0.96808780 0.25754290 0.38718305 0.38718265 0.96809140 0.38718305 0.38718265 0.38718333 0.25754554 0.96808780 0.38718278 0.96808909 0.25754536 0.25754399 0.38718373 0.96808845 0.96809095 0.38718207 0.25754470 0.38718332 0.96808923 0.38718396 0.38718180 0.25754401 0.38718265 0.03191118 0.74245571 0.61281756 0.74245620 0.03190922 0.61281822 0.61281591 0.61281703 0.74245551 0.61281669 0.61281832 0.03190847 0.61281608 0.74245531 0.61281691 0.61281744 0.03190922 0.61281822 0.74245597 0.61281792 0.03190781 0.03191109 0.61281620 0.74245617 0.61281739 0.74245674 0.03190847 0.61281691 0.03190936 0.74245683 0.03191154 0.61281689 0.61281691 0.74245467 0.61281689 0.61281691 0.56908636 0.56909505 0.83664895 0.56908621 0.56909553 0.02516778 0.83664993 0.02516839 0.56909710 0.02516947 0.83664937 0.56909710 0.56909194 0.83665006 0.02516713 0.56909111 0.02516816 0.83664961 0.83664967 0.56908875 0.56909184 0.02517050 0.56908897 0.56909119 0.56908631 0.02516904 0.56909513 0.56908631 0.83664963 0.56909447 0.83665033 0.56909327 0.02516713 0.02516958 0.56909235 0.83664961 0.43090493 0.43091339 0.16334929 0.43090544 0.43091459 0.97482914 0.97483183 0.16334969 0.43091626 0.16335030 0.97483067 0.43091626 0.16335047 0.43091251 0.97482980 0.97483226 0.43091193 0.16334994 0.43090417 0.16335016 0.43091297 0.43090512 0.97483009 0.43091429 0.97483141 0.43090784 0.43091034 0.16334965 0.43090722 0.43091034 0.43091111 0.16335014 0.97482980 0.43091030 0.97483054 0.16334994 0.30066808 0.96792487 0.43074005 0.96792662 0.30066526 0.30066618 0.43074186 0.30066610 0.30066552 0.30066744 0.43074063 0.96792342 0.30066635 0.43074071 0.30066618 0.96792657 0.30066723 0.43074005 0.43074210 0.30066704 0.96792342 0.30066666 0.96792476 0.30066618 0.30066752 0.30066621 0.96792408 0.96792676 0.43074031 0.30066552 0.43074187 0.96792476 0.30066618 0.30066722 0.30066683 0.43073939 0.03207541 0.69933337 0.56925753 0.69933314 0.03207395 0.69933338 0.69933313 0.56925821 0.69933272 0.56925978 0.69933399 0.03207285 0.56925967 0.69933286 0.69933141 0.69933483 0.03207387 0.56925753 0.69933398 0.56925877 0.03207219 0.03207594 0.69933180 0.69933272 0.69933400 0.69933275 0.03207285 0.56926007 0.03207354 0.69933272 0.03207562 0.56925843 0.69933206 0.69933346 0.69933275 0.56925753 0.61378648 0.49128915 0.87351037 0.49128610 0.61378974 0.02141412 0.87350997 0.02141442 0.61379066 0.02141480 0.87350978 0.49128922 0.61378899 0.87350940 0.02141346 0.49128861 0.02141354 0.87350840 0.87351022 0.61378789 0.49128725 0.02141649 0.49128620 0.61378738 0.61378708 0.02141442 0.49128725 0.49128686 0.87350923 0.61378869 0.87351068 0.49128678 0.02141280 0.02141541 0.61378741 0.87350906 0.50871140 0.38621341 0.12648787 0.38621023 0.50871488 0.97858347 0.97858671 0.12648878 0.38621481 0.12649157 0.97858526 0.50871494 0.12649004 0.38621228 0.97858478 0.97858672 0.50871243 0.12648984 0.38621039 0.12649013 0.50871231 0.50871237 0.97858421 0.38621284 0.97858539 0.38621143 0.50871231 0.12649039 0.50871170 0.38621086 0.50871393 0.12649036 0.97858478 0.38621270 0.97858498 0.12648984 0.38620985 0.50871367 0.12648984 0.50871187 0.38621458 0.97858347 0.12648931 0.97858519 0.38621547 0.97858621 0.12649049 0.50871494 0.38621307 0.12648996 0.97858412 0.50871356 0.97858538 0.12649050 0.12649033 0.38621103 0.50871165 0.97858567 0.50871272 0.38621152 0.38621121 0.97858384 0.50871362 0.50871143 0.12648903 0.38621218 0.12649084 0.50871258 0.97858478 0.97858612 0.38621195 0.12648852 0.49128656 0.61379011 0.87350840 0.61378622 0.49128820 0.02141412 0.02141555 0.87350941 0.61379001 0.87351144 0.02141315 0.49128922 0.87351043 0.61378748 0.02141346 0.02141491 0.49128649 0.87350906 0.61378772 0.87351022 0.49128790 0.49128668 0.02141508 0.61378869 0.02141623 0.61378709 0.49128593 0.87351047 0.49128660 0.61378803 0.49128868 0.87350900 0.02141280 0.61378892 0.02141394 0.87350906 position of ions in cartesian coordinates (Angst): 23.89634000 18.46685500 6.60480000 14.58275000 14.50356833 15.20911676 22.67183000 19.17382500 8.60441000 13.35823000 12.38265833 15.20910676 23.89634000 12.38269833 15.20910676 13.35827000 18.46686500 6.60485000 22.67183000 14.50360833 15.20910676 5.26914000 3.04213000 8.60444000 19.85182000 5.37723834 15.20911676 9.31365000 10.04748000 8.60437000 26.71645000 21.50893334 15.20910676 9.31365000 11.46142000 6.60476000 25.17860000 14.53686000 7.64094000 20.78138000 11.99812000 0.46026000 16.47322000 4.43331000 11.15852000 12.07599000 12.04956000 11.15850000 18.62729000 8.26718000 0.46025000 18.62731000 3.18968000 7.64095000 23.02452000 15.78053000 11.15851000 14.23008000 15.78053000 11.15853000 20.78138000 4.43332000 11.15853000 25.17860000 12.04957000 11.15851000 16.47322000 11.99813000 0.46025000 12.07601000 14.53687000 7.64094000 12.07598000 6.97206000 7.56819000 16.47324000 9.51081000 14.74883000 25.17862000 9.45937000 4.05059000 20.78136000 17.07561000 4.05060000 20.78137000 9.51083000 14.74883000 25.17863000 6.97207000 7.56820000 12.07598000 9.45938000 4.05059000 16.47324000 17.07561000 4.05061000 23.02456000 5.72842000 4.05061000 14.23004000 5.72843000 4.05060000 18.62729000 13.24179000 14.74883000 18.62731000 18.31928000 7.56821000 17.41990000 17.69892000 5.88874000 24.03769000 6.23660000 5.88872000 13.21691000 7.63080000 3.91702000 19.83471000 11.45159000 14.72377000 12.00950000 8.32790000 5.88871000 25.24510000 8.32790000 5.88871000 18.62730000 9.36029000 14.72377000 18.62730000 17.00182000 3.91704000 17.41988000 11.45158000 14.72378000 24.03768000 7.63079000 3.91703000 19.83472000 17.69892000 5.88873000 13.21691000 6.23660000 5.88871000 13.21696000 15.27235000 9.32042000 19.83472000 3.81002000 9.32043000 24.03764000 13.87815000 11.29210000 17.41988000 10.05739000 0.48530000 24.03764000 15.27234000 9.32041000 17.41990000 3.81002000 9.32043000 19.83470000 10.05738000 0.48529000 13.21695000 13.87814000 11.29211000 18.62730000 12.14868000 0.48530000 18.62730000 4.50712000 11.29212000 12.00955000 13.18105000 9.32041000 25.24505000 13.18105000 9.32041000 23.69315000 13.67934000 12.72470000 16.13530000 9.31582000 0.38278000 21.11931000 3.46618000 8.65547000 13.56147000 16.55676000 8.65547000 18.62731000 13.63193000 0.38277000 18.62730000 4.90487000 12.72471000 26.18514000 12.24052000 8.65539000 11.06947000 12.24052000 8.65538000 16.13531000 3.46618000 8.65544000 23.69315000 16.55675000 8.65543000 21.11927000 9.31578000 0.38277000 13.56143000 13.67930000 12.72471000 13.56135000 7.82974000 2.48440000 21.11921000 12.19328000 14.82630000 23.69327000 4.95225000 6.55386000 16.13541000 18.04283000 6.55386000 16.13537000 12.19325000 14.82631000 23.69324000 7.82972000 2.48441000 13.56134000 4.95224000 6.55381000 21.11921000 18.04281000 6.55383000 26.18515000 9.26839000 6.55377000 11.06943000 9.26838000 6.55377000 18.62732000 7.87701000 14.82631000 18.62731000 16.60406000 2.48441000 18.62731000 17.93048000 6.55118000 23.63045000 6.46700000 4.57287000 13.62415000 6.46701000 4.57286000 18.62729000 12.15334000 14.72127000 12.41267000 8.56534000 4.57287000 24.84193000 7.16647000 6.55118000 19.83877000 10.05503000 14.72127000 17.41582000 17.23104000 4.57287000 17.41583000 10.05502000 14.72128000 24.84192000 8.56533000 4.57286000 19.83877000 17.23104000 4.57287000 12.41268000 7.16646000 6.55117000 12.41269000 14.34248000 8.65791000 19.83876000 4.27789000 10.63625000 24.84190000 12.94359000 10.63624000 17.41584000 11.45392000 0.48780000 23.63044000 15.04191000 10.63622000 18.62731000 3.57844000 8.65791000 18.62729000 9.35558000 0.48779000 13.62416000 15.04190000 10.63624000 19.83876000 11.45390000 0.48780000 17.41584000 4.27788000 10.63624000 12.41269000 12.94359000 10.63623000 24.84190000 14.34247000 8.65791000 24.14445000 12.62241000 13.28533000 15.06740000 10.01663000 0.32569000 22.18721000 3.64595000 9.33522000 13.11016000 16.73299000 7.47208000 19.76823000 14.20635000 0.32568000 17.48637000 5.04250000 13.28530000 26.56342000 12.54322000 7.47205000 10.69120000 11.22577000 9.33517000 16.20832000 2.98722000 7.47205000 23.00352000 17.39169000 9.33519000 21.04625000 8.04044000 0.32567000 14.25107000 14.59851000 13.28531000 14.25104000 6.91044000 1.92377000 21.04623000 13.46852000 14.88340000 23.00357000 4.11725000 5.87399000 16.20839000 18.52174000 7.73711000 15.06741000 11.49235000 14.88342000 24.14448000 8.88657000 1.92380000 13.11011000 4.77597000 7.73707000 22.18718000 17.86300000 5.87396000 26.56341000 8.96572000 7.73707000 10.69117000 10.28314000 5.87393000 19.76825000 7.30259000 14.88342000 17.48638000 16.46642000 1.92380000 13.11011000 8.88659000 1.92380000 22.18718000 11.49238000 14.88340000 15.06743000 17.86303000 5.87400000 24.14450000 4.77599000 7.73711000 17.48638000 7.30258000 14.88341000 19.76825000 16.46643000 1.92381000 10.69117000 8.96571000 7.73706000 26.56342000 10.28316000 5.87394000 21.04624000 18.52171000 7.73709000 14.25104000 4.11724000 5.87395000 16.20835000 13.46849000 14.88342000 23.00353000 6.91042000 1.92378000 23.00352000 14.59855000 13.28530000 16.20831000 8.04047000 0.32569000 14.25110000 17.39170000 9.33521000 21.04629000 2.98721000 7.47208000 22.18718000 10.01659000 0.32568000 13.11013000 12.62236000 13.28531000 24.14446000 16.73299000 7.47206000 15.06741000 3.64595000 9.33519000 10.69119000 12.54320000 7.47203000 26.56342000 11.22578000 9.33518000 17.48637000 14.20634000 0.32567000 19.76823000 5.04251000 13.28531000 -------------------------------------------------------------------------------------------------------- use parallel FFT for wavefunctions z direction half grid k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61439 maximum and minimum number of plane-waves per node : 1713 1701 maximum number of plane-waves: 61439 maximum index in each direction: IXMAX= 34 IYMAX= 34 IZMAX= 34 IXMIN= -29 IYMIN= -29 IZMIN= 0 NGX is ok and might be reduce to 128 NGY is ok and might be reduce to 128 NGZ is ok and might be reduce to 138 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP on root node 82549. kBytes ======================================================================== base : 30000. kBytes nonl-proj : 5259. kBytes fftplans : 6929. kBytes grid : 21432. kBytes one-center: 77. kBytes wavefun : 18852. kBytes INWAV: cpu time 0.0000: real time 0.0000 Broyden mixing: mesh for mixing (old mesh) NGX = 69 NGY = 69 NGZ = 69 (NGX =280 NGY =280 NGZ =280) gives a total of 328509 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 732.0000000 magnetization 11.4000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 726 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.107 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 FEWALD executed in parallel FEWALD: cpu time 0.0080: real time 0.0056 ----------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.4640: real time 0.4645 SETDIJ: cpu time 0.0240: real time 0.0259 TRIAL : cpu time 7.0364: real time 7.0426 CORREC: cpu time 0.0000: real time 0.0004 -------------------------------------------- LOOP: cpu time 7.5365: real time 7.5480 eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.9579007E+04 (-0.3447521E+05) number of electron 732.0000000 magnetization 11.4000000 augmentation part 732.0000000 magnetization 11.4000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -73783.63255947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2872.02545326 PAW double counting = 39237.19535550 -40634.77376320 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = 1278.29292737 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = 9579.00725524 eV energy without entropy = 9579.00725524 energy(sigma->0) = 9579.00725524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- TRIAL : cpu time 8.6885: real time 8.6959 CORREC: cpu time 0.0000: real time 0.0008 -------------------------------------------- LOOP: cpu time 8.6885: real time 8.7080 eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.8449972E+04 (-0.7730937E+04) number of electron 732.0000000 magnetization 11.4000000 augmentation part 732.0000000 magnetization 11.4000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -73783.63255947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2872.02545326 PAW double counting = 39237.19535550 -40634.77376320 entropy T*S EENTRO = -0.00005503 eigenvalues EBANDS = -7171.67881589 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = 1129.03545696 eV energy without entropy = 1129.03551199 energy(sigma->0) = 1129.03548447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- TRIAL : cpu time 8.6965: real time 8.7059 CORREC: cpu time 0.0000: real time 0.0003 -------------------------------------------- LOOP: cpu time 8.7005: real time 8.7112 eigenvalue-minimisations : 2448 total energy-change (2. order) :-0.2126020E+04 (-0.2048410E+04) number of electron 732.0000000 magnetization 11.4000000 augmentation part 732.0000000 magnetization 11.4000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -73783.63255947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2872.02545326 PAW double counting = 39237.19535550 -40634.77376320 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -9297.69899594 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -996.98466807 eV energy without entropy = -996.98466807 energy(sigma->0) = -996.98466807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- TRIAL : cpu time 9.8326: real time 9.8442 CORREC: cpu time 0.0080: real time 0.0057 -------------------------------------------- LOOP: cpu time 9.8406: real time 9.8556 eigenvalue-minimisations : 2880 total energy-change (2. order) :-0.2715082E+03 (-0.2496393E+03) number of electron 732.0000000 magnetization 11.4000000 augmentation part 732.0000000 magnetization 11.4000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -73783.63255947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2872.02545326 PAW double counting = 39237.19535550 -40634.77376320 entropy T*S EENTRO = -0.02868702 eigenvalues EBANDS = -9569.17850023 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1268.49285938 eV energy without entropy = -1268.46417236 energy(sigma->0) = -1268.47851587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- TRIAL : cpu time 9.8326: real time 9.8430 CORREC: cpu time 0.0040: real time 0.0011 CHARGE: cpu time 0.3680: real time 0.3695 -------------------------------------------- LOOP: cpu time 10.2086: real time 10.2239 eigenvalue-minimisations : 2872 total energy-change (2. order) :-0.1147575E+02 (-0.1109857E+02) number of electron 731.9999944 magnetization 8.6764100 augmentation part 97.7494060 magnetization 7.1415469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -73783.63255947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2872.02545326 PAW double counting = 39237.19535550 -40634.77376320 entropy T*S EENTRO = -0.03431247 eigenvalues EBANDS = -9580.64862870 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1279.96861330 eV energy without entropy = -1279.93430083 energy(sigma->0) = -1279.95145706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.4600: real time 0.4599 SETDIJ: cpu time 0.0240: real time 0.0251 TRIAL : cpu time 3.9562: real time 3.9606 CORREC: cpu time 1.6321: real time 1.6314 CHARGE: cpu time 0.3640: real time 0.3639 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4516 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2325330E+04 (-0.2212102E+04) number of electron 731.9999999 magnetization 0.1081729 augmentation part 139.3873536 magnetization 0.5277669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -71961.74847709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2939.37310356 PAW double counting = 65685.57646110 -66331.25540570 entropy T*S EENTRO = -0.00160265 eigenvalues EBANDS = -9896.44994727 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = 1045.36126391 eV energy without entropy = 1045.36286657 energy(sigma->0) = 1045.36206524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.4600: real time 0.4596 SETDIJ: cpu time 0.0240: real time 0.0255 TRIAL : cpu time 3.9923: real time 3.9956 CORREC: cpu time 1.6321: real time 1.6321 CHARGE: cpu time 0.3640: real time 0.3659 -------------------------------------------- LOOP: cpu time 6.4724: real time 6.4943 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1704866E+04 (-0.3549579E+03) number of electron 731.9999977 magnetization 5.9998299 augmentation part 123.4481108 magnetization 4.8017018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -77821.13568041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3047.12571719 PAW double counting = 70613.43442309 -72940.45732970 entropy T*S EENTRO = -0.00781351 eigenvalues EBANDS = -4168.36972979 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -659.50436050 eV energy without entropy = -659.49654699 energy(sigma->0) = -659.50045375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.4960: real time 0.4973 SETDIJ: cpu time 0.0280: real time 0.0255 TRIAL : cpu time 3.9442: real time 3.9512 CORREC: cpu time 1.6241: real time 1.6245 CHARGE: cpu time 0.3640: real time 0.3649 -------------------------------------------- LOOP: cpu time 6.4604: real time 6.4664 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3540917E+03 (-0.1352987E+03) number of electron 731.9999973 magnetization 2.0000002 augmentation part 119.6395458 magnetization 1.8609146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -74946.87167933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2944.76826086 PAW double counting = 69038.24462371 -70590.89674758 entropy T*S EENTRO = -0.00000421 eigenvalues EBANDS = -8068.73253248 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1013.59604655 eV energy without entropy = -1013.59604234 energy(sigma->0) = -1013.59604445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4671 SETDIJ: cpu time 0.0240: real time 0.0254 TRIAL : cpu time 3.9442: real time 3.9497 CORREC: cpu time 1.6201: real time 1.6209 CHARGE: cpu time 0.3640: real time 0.3655 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4354 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1516593E+02 (-0.2233985E+02) number of electron 731.9999972 magnetization 0.0000750 augmentation part 119.5461949 magnetization 0.3216263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -74362.33746384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2923.51495902 PAW double counting = 68884.50206716 -70290.57436880 entropy T*S EENTRO = -0.00000223 eigenvalues EBANDS = -8763.43514846 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -998.43011735 eV energy without entropy = -998.43011512 energy(sigma->0) = -998.43011623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4698 SETDIJ: cpu time 0.0280: real time 0.0254 TRIAL : cpu time 3.9442: real time 3.9507 CORREC: cpu time 1.6201: real time 1.6189 CHARGE: cpu time 0.3640: real time 0.3653 -------------------------------------------- LOOP: cpu time 6.4244: real time 6.4374 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2385290E+02 (-0.4206028E+02) number of electron 731.9999975 magnetization 1.0570619 augmentation part 122.2520776 magnetization 0.7985960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -74426.51328016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2924.54261544 PAW double counting = 68974.24072337 -70372.56725613 entropy T*S EENTRO = -0.00562746 eigenvalues EBANDS = -8731.88565711 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1022.28301505 eV energy without entropy = -1022.27738759 energy(sigma->0) = -1022.28020132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4736 SETDIJ: cpu time 0.0240: real time 0.0261 TRIAL : cpu time 3.9482: real time 3.9523 CORREC: cpu time 1.6241: real time 1.6224 CHARGE: cpu time 0.3640: real time 0.3671 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4488 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1631191E+02 (-0.1251556E+02) number of electron 731.9999974 magnetization 1.8348875 augmentation part 122.0892956 magnetization 1.3869170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75184.26248330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2945.12828194 PAW double counting = 69538.62529701 -71039.42821475 entropy T*S EENTRO = -0.00215294 eigenvalues EBANDS = -7908.55202256 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1038.59492735 eV energy without entropy = -1038.59277440 energy(sigma->0) = -1038.59385088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4686 SETDIJ: cpu time 0.0240: real time 0.0249 TRIAL : cpu time 3.9482: real time 3.9506 CORREC: cpu time 1.6161: real time 1.6182 CHARGE: cpu time 0.3640: real time 0.3652 -------------------------------------------- LOOP: cpu time 6.4244: real time 6.4346 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2924979E+02 (-0.3096644E+02) number of electron 731.9999974 magnetization -0.0000002 augmentation part 121.8907502 magnetization 0.0371485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75151.93736948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2944.92445618 PAW double counting = 69506.03153139 -70993.63944674 entropy T*S EENTRO = -0.00013642 eigenvalues EBANDS = -7983.12157495 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1067.84471476 eV energy without entropy = -1067.84457834 energy(sigma->0) = -1067.84464655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4677 SETDIJ: cpu time 0.0240: real time 0.0258 TRIAL : cpu time 3.9522: real time 3.9546 CORREC: cpu time 1.6321: real time 1.6359 CHARGE: cpu time 0.3640: real time 0.3621 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4530 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.4000167E+01 (-0.8208109E+01) number of electron 731.9999977 magnetization 0.3354913 augmentation part 122.1750122 magnetization 0.2546329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75180.62184333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2945.96463385 PAW double counting = 69518.21996796 -70993.27488150 entropy T*S EENTRO = -0.00387829 eigenvalues EBANDS = -7964.03212980 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1063.84454746 eV energy without entropy = -1063.84066917 energy(sigma->0) = -1063.84260831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4671 SETDIJ: cpu time 0.0240: real time 0.0250 TRIAL : cpu time 3.9522: real time 3.9534 CORREC: cpu time 1.6161: real time 1.6198 CHARGE: cpu time 0.3680: real time 0.3670 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4422 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2371962E+01 (-0.1068194E+03) number of electron 731.9999976 magnetization -1.8438050 augmentation part 121.9671815 magnetization -1.2536208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75287.81697546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2948.23318116 PAW double counting = 69593.13147799 -71075.36444639 entropy T*S EENTRO = -0.00206459 eigenvalues EBANDS = -7849.55178588 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1061.47258509 eV energy without entropy = -1061.47052050 energy(sigma->0) = -1061.47155280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.4640: real time 0.4659 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9482: real time 3.9510 CORREC: cpu time 1.6201: real time 1.6213 CHARGE: cpu time 0.3640: real time 0.3639 -------------------------------------------- LOOP: cpu time 6.4244: real time 6.4398 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6199986E+01 (-0.4733267E+02) number of electron 731.9999978 magnetization -0.0000002 augmentation part 122.0537586 magnetization -0.0314648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75275.52182423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2948.22454249 PAW double counting = 69578.92712456 -71051.57761968 entropy T*S EENTRO = -0.00016298 eigenvalues EBANDS = -7865.22259949 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1055.27259916 eV energy without entropy = -1055.27243618 energy(sigma->0) = -1055.27251767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.4640: real time 0.4653 SETDIJ: cpu time 0.0240: real time 0.0255 TRIAL : cpu time 3.9482: real time 3.9509 CORREC: cpu time 1.6161: real time 1.6176 CHARGE: cpu time 0.3640: real time 0.3654 -------------------------------------------- LOOP: cpu time 6.4204: real time 6.4366 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1545674E+01 (-0.5130665E+01) number of electron 731.9999978 magnetization 0.0004850 augmentation part 122.0580135 magnetization -0.0420188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75335.89774429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2949.65405741 PAW double counting = 69617.61690794 -71089.95042678 entropy T*S EENTRO = -0.00109887 eigenvalues EBANDS = -7805.04939793 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1053.72692485 eV energy without entropy = -1053.72582598 energy(sigma->0) = -1053.72637541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4784 SETDIJ: cpu time 0.0280: real time 0.0256 TRIAL : cpu time 3.9682: real time 3.9728 CORREC: cpu time 1.6481: real time 1.6501 CHARGE: cpu time 0.3680: real time 0.3662 -------------------------------------------- LOOP: cpu time 6.4924: real time 6.5050 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1047268E+02 (-0.1515470E+01) number of electron 731.9999978 magnetization 0.1677555 augmentation part 122.0603702 magnetization 0.0564999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75335.04532076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2949.71496755 PAW double counting = 69613.22223961 -71083.09226535 entropy T*S EENTRO = -0.00221552 eigenvalues EBANDS = -7818.89797064 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1064.19960668 eV energy without entropy = -1064.19739115 energy(sigma->0) = -1064.19849891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.4640: real time 0.4644 SETDIJ: cpu time 0.0280: real time 0.0262 TRIAL : cpu time 3.9482: real time 3.9534 CORREC: cpu time 1.6721: real time 1.6727 CHARGE: cpu time 0.3640: real time 0.3657 -------------------------------------------- LOOP: cpu time 6.4764: real time 6.4952 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3008565E+01 (-0.1181029E+01) number of electron 731.9999978 magnetization 0.5037703 augmentation part 122.0570098 magnetization 0.2585556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75334.62116918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2949.71230677 PAW double counting = 69611.74178849 -71080.92400393 entropy T*S EENTRO = -0.00460195 eigenvalues EBANDS = -7823.01472018 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1067.20817177 eV energy without entropy = -1067.20356982 energy(sigma->0) = -1067.20587080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.4880: real time 0.4903 SETDIJ: cpu time 0.0280: real time 0.0264 TRIAL : cpu time 4.0083: real time 4.0126 CORREC: cpu time 1.6281: real time 1.6310 CHARGE: cpu time 0.3640: real time 0.3628 -------------------------------------------- LOOP: cpu time 6.5204: real time 6.5379 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2388040E+01 (-0.1557419E+01) number of electron 731.9999978 magnetization 0.3849396 augmentation part 122.0355719 magnetization 0.2131733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75333.36936441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2949.68746601 PAW double counting = 69609.97318038 -71078.42628970 entropy T*S EENTRO = -0.00391611 eigenvalues EBANDS = -7827.35644430 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1069.59621219 eV energy without entropy = -1069.59229608 energy(sigma->0) = -1069.59425414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.4640: real time 0.4675 SETDIJ: cpu time 0.0280: real time 0.0257 TRIAL : cpu time 3.9482: real time 3.9535 CORREC: cpu time 1.6281: real time 1.6283 CHARGE: cpu time 0.3640: real time 0.3639 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4467 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1915374E+02 (-0.1003302E+02) number of electron 731.9999979 magnetization -1.6117693 augmentation part 122.0441675 magnetization -1.0927345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75313.86734327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2949.41106720 PAW double counting = 69593.62739775 -71058.88125182 entropy T*S EENTRO = -0.00389695 eigenvalues EBANDS = -7868.93574961 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1088.74995408 eV energy without entropy = -1088.74605712 energy(sigma->0) = -1088.74800560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4692 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9442: real time 3.9490 CORREC: cpu time 1.6201: real time 1.6221 CHARGE: cpu time 0.3680: real time 0.3652 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4384 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.9461170E+01 (-0.4481492E+02) number of electron 731.9999979 magnetization -1.7090439 augmentation part 121.9846673 magnetization -1.1770961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75335.57847666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2949.82901156 PAW double counting = 69607.32524092 -71073.12835628 entropy T*S EENTRO = -0.00323114 eigenvalues EBANDS = -7837.63214819 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1079.28878382 eV energy without entropy = -1079.28555269 energy(sigma->0) = -1079.28716826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4686 SETDIJ: cpu time 0.0280: real time 0.0260 TRIAL : cpu time 3.9522: real time 3.9584 CORREC: cpu time 1.6201: real time 1.6210 CHARGE: cpu time 0.3680: real time 0.3675 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4492 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1753025E+02 (-0.4997071E+02) number of electron 731.9999980 magnetization -2.0000005 augmentation part 122.0520816 magnetization -1.3697543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75347.17955542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.18401220 PAW double counting = 69614.28811496 -71079.36412164 entropy T*S EENTRO = -0.00000001 eigenvalues EBANDS = -7809.58359516 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1061.75853441 eV energy without entropy = -1061.75853441 energy(sigma->0) = -1061.75853441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4717 SETDIJ: cpu time 0.0280: real time 0.0252 TRIAL : cpu time 3.9442: real time 3.9513 CORREC: cpu time 1.6321: real time 1.6319 CHARGE: cpu time 0.3640: real time 0.3631 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4501 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1159084E+00 (-0.6733962E+01) number of electron 731.9999981 magnetization -1.6724707 augmentation part 122.1825217 magnetization -1.2277462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75364.18733817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.61443717 PAW double counting = 69621.05311723 -71087.68259419 entropy T*S EENTRO = -0.00979062 eigenvalues EBANDS = -7791.34008987 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1061.64262606 eV energy without entropy = -1061.63283544 energy(sigma->0) = -1061.63773075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4693 SETDIJ: cpu time 0.0240: real time 0.0255 TRIAL : cpu time 3.9762: real time 3.9804 CORREC: cpu time 1.6641: real time 1.6652 CHARGE: cpu time 0.3640: real time 0.3650 -------------------------------------------- LOOP: cpu time 6.5004: real time 6.5129 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2954686E+02 (-0.1842632E+02) number of electron 731.9999980 magnetization -0.8148032 augmentation part 121.9611006 magnetization -0.6793758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75370.15054262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.71667493 PAW double counting = 69617.84574497 -71084.31140930 entropy T*S EENTRO = -0.00603405 eigenvalues EBANDS = -7815.18000979 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1091.18949066 eV energy without entropy = -1091.18345660 energy(sigma->0) = -1091.18647363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- POTLOK: cpu time 0.4920: real time 0.4928 SETDIJ: cpu time 0.0240: real time 0.0257 TRIAL : cpu time 3.9842: real time 3.9872 CORREC: cpu time 1.6281: real time 1.6274 CHARGE: cpu time 0.3640: real time 0.3652 -------------------------------------------- LOOP: cpu time 6.4964: real time 6.5057 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.9455350E+01 (-0.8858148E+01) number of electron 731.9999981 magnetization -0.2416147 augmentation part 122.0202083 magnetization -0.3963916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75342.11887322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.29810481 PAW double counting = 69594.46269306 -71052.19559939 entropy T*S EENTRO = -0.00311711 eigenvalues EBANDS = -7842.07427344 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1081.73414046 eV energy without entropy = -1081.73102335 energy(sigma->0) = -1081.73258190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4795 SETDIJ: cpu time 0.0240: real time 0.0254 TRIAL : cpu time 3.9522: real time 3.9555 CORREC: cpu time 1.6201: real time 1.6221 CHARGE: cpu time 0.3640: real time 0.3666 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4595 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.7103619E+01 (-0.1493077E+02) number of electron 731.9999980 magnetization -2.0159744 augmentation part 121.8600998 magnetization -1.4912718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75368.85297336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.51449319 PAW double counting = 69609.06090627 -71068.26873467 entropy T*S EENTRO = -0.00240248 eigenvalues EBANDS = -7806.98093725 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1074.63052115 eV energy without entropy = -1074.62811867 energy(sigma->0) = -1074.62931991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4694 SETDIJ: cpu time 0.0240: real time 0.0252 TRIAL : cpu time 3.9642: real time 3.9660 CORREC: cpu time 1.6161: real time 1.6184 CHARGE: cpu time 0.3680: real time 0.3673 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4571 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5215794E+01 (-0.1332509E+03) number of electron 731.9999981 magnetization -1.2401346 augmentation part 122.0988580 magnetization -0.9726408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75341.19719844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.25567610 PAW double counting = 69584.88106759 -71038.18220053 entropy T*S EENTRO = -0.00538441 eigenvalues EBANDS = -7835.06951145 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1069.41472743 eV energy without entropy = -1069.40934302 energy(sigma->0) = -1069.41203522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4697 SETDIJ: cpu time 0.0240: real time 0.0258 TRIAL : cpu time 3.9482: real time 3.9533 CORREC: cpu time 1.6321: real time 1.6301 CHARGE: cpu time 0.3640: real time 0.3657 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4537 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.7148679E+01 (-0.5503988E+01) number of electron 731.9999983 magnetization -1.9999033 augmentation part 122.2228001 magnetization -1.5041664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75389.95443171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.17568460 PAW double counting = 69617.95416684 -71082.72602585 entropy T*S EENTRO = -0.00000428 eigenvalues EBANDS = -7768.60989969 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1062.26604845 eV energy without entropy = -1062.26604416 energy(sigma->0) = -1062.26604630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4707 SETDIJ: cpu time 0.0280: real time 0.0256 TRIAL : cpu time 3.9682: real time 3.9728 CORREC: cpu time 1.6401: real time 1.6439 CHARGE: cpu time 0.3680: real time 0.3656 -------------------------------------------- LOOP: cpu time 6.4764: real time 6.4866 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1425567E+02 (-0.2549549E+01) number of electron 731.9999982 magnetization -1.5304470 augmentation part 122.1543833 magnetization -1.1926826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75407.08929262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.41441667 PAW double counting = 69625.31719170 -71091.75226960 entropy T*S EENTRO = -0.00434367 eigenvalues EBANDS = -7764.31160301 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1076.52171936 eV energy without entropy = -1076.51737569 energy(sigma->0) = -1076.51954752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- POTLOK: cpu time 0.4920: real time 0.4925 SETDIJ: cpu time 0.0280: real time 0.0256 TRIAL : cpu time 3.9522: real time 3.9569 CORREC: cpu time 1.6241: real time 1.6243 CHARGE: cpu time 0.3640: real time 0.3645 -------------------------------------------- LOOP: cpu time 6.4604: real time 6.4711 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1490789E+02 (-0.2096556E+01) number of electron 731.9999983 magnetization -2.1694583 augmentation part 122.1102694 magnetization -1.5679732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75382.90857164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.15071895 PAW double counting = 69606.81425304 -71068.21109279 entropy T*S EENTRO = -0.00446821 eigenvalues EBANDS = -7808.17041655 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1091.42961089 eV energy without entropy = -1091.42514268 energy(sigma->0) = -1091.42737678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- POTLOK: cpu time 0.4920: real time 0.4916 SETDIJ: cpu time 0.0240: real time 0.0257 TRIAL : cpu time 3.9602: real time 3.9614 CORREC: cpu time 1.6281: real time 1.6292 CHARGE: cpu time 0.3640: real time 0.3650 -------------------------------------------- LOOP: cpu time 6.4684: real time 6.4818 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6938069E+01 (-0.1428437E+01) number of electron 731.9999983 magnetization -3.2803276 augmentation part 122.0981775 magnetization -2.2266507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75371.59013924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.86204879 PAW double counting = 69596.72775425 -71055.00071754 entropy T*S EENTRO = -0.00634131 eigenvalues EBANDS = -7829.26199938 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1098.36767955 eV energy without entropy = -1098.36133824 energy(sigma->0) = -1098.36450889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4681 SETDIJ: cpu time 0.0240: real time 0.0255 TRIAL : cpu time 3.9842: real time 3.9888 CORREC: cpu time 1.6961: real time 1.6954 CHARGE: cpu time 0.3680: real time 0.3696 -------------------------------------------- LOOP: cpu time 6.5444: real time 6.5584 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1320918E+00 (-0.4463374E+01) number of electron 731.9999983 magnetization -2.0033836 augmentation part 122.0762196 magnetization -1.4903317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75371.35259513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.88377507 PAW double counting = 69594.49859146 -71051.87988680 entropy T*S EENTRO = -0.00008455 eigenvalues EBANDS = -7830.54315640 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1098.49977133 eV energy without entropy = -1098.49968678 energy(sigma->0) = -1098.49972905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- POTLOK: cpu time 0.4920: real time 0.4957 SETDIJ: cpu time 0.0280: real time 0.0257 TRIAL : cpu time 3.9522: real time 3.9555 CORREC: cpu time 1.6241: real time 1.6248 CHARGE: cpu time 0.3640: real time 0.3664 -------------------------------------------- LOOP: cpu time 6.4644: real time 6.4753 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2912616E+01 (-0.8511405E+00) number of electron 731.9999983 magnetization -2.7833469 augmentation part 122.0691036 magnetization -1.9461518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75371.59751480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.80152012 PAW double counting = 69592.37792846 -71048.62286861 entropy T*S EENTRO = -0.00674130 eigenvalues EBANDS = -7828.44597727 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1095.58715488 eV energy without entropy = -1095.58041357 energy(sigma->0) = -1095.58378423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4718 SETDIJ: cpu time 0.0240: real time 0.0255 TRIAL : cpu time 3.9482: real time 3.9506 CORREC: cpu time 1.6241: real time 1.6261 CHARGE: cpu time 0.3640: real time 0.3654 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4472 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3869853E+01 (-0.6374064E+00) number of electron 731.9999983 magnetization -3.8716255 augmentation part 122.0492582 magnetization -2.5746912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75368.21657036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.79469313 PAW double counting = 69587.83976457 -71043.03979622 entropy T*S EENTRO = -0.00202431 eigenvalues EBANDS = -7836.72819983 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1099.45700824 eV energy without entropy = -1099.45498393 energy(sigma->0) = -1099.45599608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4702 SETDIJ: cpu time 0.0280: real time 0.0254 TRIAL : cpu time 3.9562: real time 3.9629 CORREC: cpu time 1.6321: real time 1.6331 CHARGE: cpu time 0.3680: real time 0.3653 -------------------------------------------- LOOP: cpu time 6.4564: real time 6.4645 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1316227E+01 (-0.2333992E+01) number of electron 731.9999983 magnetization -2.1740819 augmentation part 122.0462629 magnetization -1.6073739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75366.79825727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.83593045 PAW double counting = 69584.31042580 -71038.46486678 entropy T*S EENTRO = -0.00224338 eigenvalues EBANDS = -7837.92183134 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1098.14078167 eV energy without entropy = -1098.13853829 energy(sigma->0) = -1098.13965998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4664 SETDIJ: cpu time 0.0240: real time 0.0258 TRIAL : cpu time 3.9442: real time 3.9488 CORREC: cpu time 1.6241: real time 1.6244 CHARGE: cpu time 0.3680: real time 0.3667 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4498 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1798440E+01 (-0.2033059E+01) number of electron 731.9999983 magnetization -3.9365861 augmentation part 122.0462055 magnetization -2.6127434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75367.64601320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.75160748 PAW double counting = 69583.27304839 -71037.31594559 entropy T*S EENTRO = -0.00256147 eigenvalues EBANDS = -7835.30263698 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1096.34234150 eV energy without entropy = -1096.33978003 energy(sigma->0) = -1096.34106077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4681 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9402: real time 3.9436 CORREC: cpu time 1.6321: real time 1.6303 CHARGE: cpu time 0.3640: real time 0.3658 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4424 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2357950E+01 (-0.2436209E+01) number of electron 731.9999983 magnetization -2.4321144 augmentation part 122.0435360 magnetization -1.7632270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75366.36961232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.85410519 PAW double counting = 69580.73845474 -71034.27280256 entropy T*S EENTRO = -0.00422276 eigenvalues EBANDS = -7839.54771650 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1098.70029114 eV energy without entropy = -1098.69606838 energy(sigma->0) = -1098.69817976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4696 SETDIJ: cpu time 0.0240: real time 0.0262 TRIAL : cpu time 3.9522: real time 3.9529 CORREC: cpu time 1.6361: real time 1.6371 CHARGE: cpu time 0.3680: real time 0.3695 -------------------------------------------- LOOP: cpu time 6.4524: real time 6.4659 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1943836E+01 (-0.3009245E+01) number of electron 731.9999983 magnetization -3.9990705 augmentation part 122.0455466 magnetization -2.6536124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75367.20118106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.78190478 PAW double counting = 69579.28660242 -71032.75416334 entropy T*S EENTRO = -0.00286968 eigenvalues EBANDS = -7836.76523656 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1096.75645474 eV energy without entropy = -1096.75358506 energy(sigma->0) = -1096.75501990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4741 SETDIJ: cpu time 0.0240: real time 0.0251 TRIAL : cpu time 3.9642: real time 3.9665 CORREC: cpu time 1.6201: real time 1.6211 CHARGE: cpu time 0.3640: real time 0.3657 -------------------------------------------- LOOP: cpu time 6.4484: real time 6.4659 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2410895E+01 (-0.2366168E+01) number of electron 731.9999983 magnetization -3.5106245 augmentation part 122.0544133 magnetization -2.3846108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75366.09422767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.88231612 PAW double counting = 69576.78846095 -71029.82053174 entropy T*S EENTRO = -0.00731454 eigenvalues EBANDS = -7840.82033903 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1099.16734927 eV energy without entropy = -1099.16003472 energy(sigma->0) = -1099.16369200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4689 SETDIJ: cpu time 0.0240: real time 0.0252 TRIAL : cpu time 3.9522: real time 3.9562 CORREC: cpu time 1.6361: real time 1.6351 CHARGE: cpu time 0.3640: real time 0.3643 -------------------------------------------- LOOP: cpu time 6.4484: real time 6.4620 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5853922E+00 (-0.4961571E+01) number of electron 731.9999983 magnetization -4.0000007 augmentation part 122.0409870 magnetization -2.6591253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75367.00072799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.88489814 PAW double counting = 69575.25388054 -71028.43177242 entropy T*S EENTRO = -0.00131194 eigenvalues EBANDS = -7840.35154696 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1099.75274145 eV energy without entropy = -1099.75142951 energy(sigma->0) = -1099.75208548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4667 SETDIJ: cpu time 0.0240: real time 0.0258 TRIAL : cpu time 3.9482: real time 3.9530 CORREC: cpu time 1.6201: real time 1.6218 CHARGE: cpu time 0.3640: real time 0.3652 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4535 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6631778E+00 (-0.1226670E+01) number of electron 731.9999984 magnetization -3.9967713 augmentation part 122.0533219 magnetization -2.6693822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75365.42813315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.90768944 PAW double counting = 69571.90852448 -71024.29426099 entropy T*S EENTRO = -0.00521947 eigenvalues EBANDS = -7842.08191331 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1099.08956369 eV energy without entropy = -1099.08434422 energy(sigma->0) = -1099.08695396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4655 SETDIJ: cpu time 0.0240: real time 0.0255 TRIAL : cpu time 3.9642: real time 3.9684 CORREC: cpu time 1.6241: real time 1.6240 CHARGE: cpu time 0.3640: real time 0.3653 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4698 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2131801E+01 (-0.1362539E+00) number of electron 731.9999984 magnetization -3.9999865 augmentation part 122.0522083 magnetization -2.6726671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75365.83701647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.93566655 PAW double counting = 69569.16249063 -71021.56734050 entropy T*S EENTRO = -0.00529937 eigenvalues EBANDS = -7843.80978694 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1101.22136442 eV energy without entropy = -1101.21606505 energy(sigma->0) = -1101.21871473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4707 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9442: real time 3.9456 CORREC: cpu time 1.6241: real time 1.6252 CHARGE: cpu time 0.3640: real time 0.3666 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4452 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2115963E+00 (-0.6147821E-01) number of electron 731.9999984 magnetization -4.0000007 augmentation part 122.0508046 magnetization -2.6740501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75365.45398633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.94245404 PAW double counting = 69567.41966379 -71019.61157894 entropy T*S EENTRO = -0.00528101 eigenvalues EBANDS = -7844.62405573 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1101.43296076 eV energy without entropy = -1101.42767975 energy(sigma->0) = -1101.43032026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4731 SETDIJ: cpu time 0.0280: real time 0.0261 TRIAL : cpu time 3.9442: real time 3.9495 CORREC: cpu time 1.6281: real time 1.6288 CHARGE: cpu time 0.3640: real time 0.3650 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4501 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6767909E-01 (-0.2776569E+00) number of electron 731.9999984 magnetization -4.0000007 augmentation part 122.0513169 magnetization -2.6910490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75365.12862498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.95393102 PAW double counting = 69565.23144924 -71017.18216180 entropy T*S EENTRO = -0.00376034 eigenvalues EBANDS = -7845.26979410 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1101.50063985 eV energy without entropy = -1101.49687951 energy(sigma->0) = -1101.49875968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4660 SETDIJ: cpu time 0.0240: real time 0.0256 TRIAL : cpu time 3.9802: real time 3.9851 CORREC: cpu time 1.6281: real time 1.6293 CHARGE: cpu time 0.3680: real time 0.3650 -------------------------------------------- LOOP: cpu time 6.4684: real time 6.4893 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2761617E+00 (-0.6057976E+00) number of electron 731.9999985 magnetization -3.6539992 augmentation part 122.0547694 magnetization -2.5413047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75364.86472055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.08660689 PAW double counting = 69550.39844799 -71001.03666036 entropy T*S EENTRO = -0.00546316 eigenvalues EBANDS = -7847.25655698 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1101.77680157 eV energy without entropy = -1101.77133842 energy(sigma->0) = -1101.77406999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4778 SETDIJ: cpu time 0.0280: real time 0.0251 TRIAL : cpu time 3.9402: real time 3.9473 CORREC: cpu time 1.6161: real time 1.6167 CHARGE: cpu time 0.3680: real time 0.3652 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4413 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2947785E+00 (-0.2006274E+01) number of electron 731.9999985 magnetization -3.9062493 augmentation part 122.0797771 magnetization -2.6708557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.95187383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.33638817 PAW double counting = 69515.04575642 -70962.87365111 entropy T*S EENTRO = -0.00138814 eigenvalues EBANDS = -7852.52257836 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1102.07158009 eV energy without entropy = -1102.07019195 energy(sigma->0) = -1102.07088602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4704 SETDIJ: cpu time 0.0240: real time 0.0255 TRIAL : cpu time 3.9922: real time 3.9974 CORREC: cpu time 1.6241: real time 1.6242 CHARGE: cpu time 0.3640: real time 0.3653 -------------------------------------------- LOOP: cpu time 6.4764: real time 6.4902 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4591822E+00 (-0.1087485E+00) number of electron 731.9999985 magnetization -3.9351926 augmentation part 122.0889551 magnetization -2.6865019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75366.39063193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.48831806 PAW double counting = 69517.39370586 -70966.20223606 entropy T*S EENTRO = -0.00115396 eigenvalues EBANDS = -7848.71837188 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1102.53076232 eV energy without entropy = -1102.52960835 energy(sigma->0) = -1102.53018533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4692 SETDIJ: cpu time 0.0240: real time 0.0251 TRIAL : cpu time 3.9482: real time 3.9522 CORREC: cpu time 1.6241: real time 1.6248 CHARGE: cpu time 0.3680: real time 0.3667 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4478 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2146943E+00 (-0.8612317E-01) number of electron 731.9999985 magnetization -3.9682991 augmentation part 122.0939294 magnetization -2.7046292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75367.66970318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.52012559 PAW double counting = 69518.12523797 -70967.29726330 entropy T*S EENTRO = -0.00136207 eigenvalues EBANDS = -7847.32254146 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1102.74545657 eV energy without entropy = -1102.74409450 energy(sigma->0) = -1102.74477554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- POTLOK: cpu time 0.4840: real time 0.4824 SETDIJ: cpu time 0.0240: real time 0.0256 TRIAL : cpu time 3.9482: real time 3.9522 CORREC: cpu time 1.6601: real time 1.6609 CHARGE: cpu time 0.3680: real time 0.3671 -------------------------------------------- LOOP: cpu time 6.4844: real time 6.4951 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1703143E+00 (-0.6460646E-01) number of electron 731.9999985 magnetization -3.9935700 augmentation part 122.0992138 magnetization -2.7179920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75368.35403155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.53438193 PAW double counting = 69518.50102730 -70967.86543905 entropy T*S EENTRO = -0.00174839 eigenvalues EBANDS = -7846.63018919 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1102.91577085 eV energy without entropy = -1102.91402246 energy(sigma->0) = -1102.91489665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4696 SETDIJ: cpu time 0.0240: real time 0.0250 TRIAL : cpu time 3.9562: real time 3.9594 CORREC: cpu time 1.6241: real time 1.6264 CHARGE: cpu time 0.3800: real time 0.3804 -------------------------------------------- LOOP: cpu time 6.4564: real time 6.4716 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.9986229E-01 (-0.2375927E-01) number of electron 731.9999985 magnetization -3.9992941 augmentation part 122.1047603 magnetization -2.7201209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75369.16256751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.54779131 PAW double counting = 69518.99030870 -70968.56756294 entropy T*S EENTRO = -0.00194652 eigenvalues EBANDS = -7845.72169608 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1103.01563314 eV energy without entropy = -1103.01368662 energy(sigma->0) = -1103.01465988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4722 SETDIJ: cpu time 0.0240: real time 0.0260 TRIAL : cpu time 3.9482: real time 3.9516 CORREC: cpu time 1.6241: real time 1.6249 CHARGE: cpu time 0.3640: real time 0.3640 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4462 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2872078E-01 (-0.2568336E-01) number of electron 731.9999985 magnetization -4.0000007 augmentation part 122.1207206 magnetization -2.7156962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75370.09609984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.56201779 PAW double counting = 69519.61166306 -70969.41447297 entropy T*S EENTRO = -0.00152604 eigenvalues EBANDS = -7844.60535722 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1103.04435392 eV energy without entropy = -1103.04282788 energy(sigma->0) = -1103.04359090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4697 SETDIJ: cpu time 0.0280: real time 0.0259 TRIAL : cpu time 3.9482: real time 3.9550 CORREC: cpu time 1.6201: real time 1.6198 CHARGE: cpu time 0.3640: real time 0.3649 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4437 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2557698E-01 (-0.5611074E-01) number of electron 731.9999985 magnetization -3.9999995 augmentation part 122.1664585 magnetization -2.6980516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75372.92859150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.60826295 PAW double counting = 69521.66407740 -70972.09442598 entropy T*S EENTRO = -0.00038765 eigenvalues EBANDS = -7841.21756952 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1103.06993090 eV energy without entropy = -1103.06954325 energy(sigma->0) = -1103.06973707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4767 SETDIJ: cpu time 0.0280: real time 0.0259 TRIAL : cpu time 3.9482: real time 3.9504 CORREC: cpu time 1.6161: real time 1.6203 CHARGE: cpu time 0.3640: real time 0.3648 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4453 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5116758E-01 (-0.1015145E+00) number of electron 731.9999985 magnetization -3.9946248 augmentation part 122.2371825 magnetization -2.6605638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75381.27921553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.73942054 PAW double counting = 69528.06140325 -70980.23668047 entropy T*S EENTRO = -0.00011736 eigenvalues EBANDS = -7831.30548040 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1103.12109847 eV energy without entropy = -1103.12098111 energy(sigma->0) = -1103.12103979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4689 SETDIJ: cpu time 0.0240: real time 0.0252 TRIAL : cpu time 3.9482: real time 3.9512 CORREC: cpu time 1.6241: real time 1.6240 CHARGE: cpu time 0.3640: real time 0.3635 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4456 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8487465E-01 (-0.1209488E+00) number of electron 731.9999986 magnetization -3.9990212 augmentation part 122.2912132 magnetization -2.6160450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75394.62785662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.91963021 PAW double counting = 69538.89466869 -70993.65836759 entropy T*S EENTRO = -0.00004499 eigenvalues EBANDS = -7815.63377224 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1103.20597312 eV energy without entropy = -1103.20592813 energy(sigma->0) = -1103.20595063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4710 SETDIJ: cpu time 0.0240: real time 0.0254 TRIAL : cpu time 3.9522: real time 3.9528 CORREC: cpu time 1.6361: real time 1.6373 CHARGE: cpu time 0.3600: real time 0.3613 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4557 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1537980E+00 (-0.9519824E-01) number of electron 731.9999986 magnetization -4.0000007 augmentation part 122.2528963 magnetization -2.5908470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75406.05707284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2952.00122907 PAW double counting = 69549.66419078 -71006.06884874 entropy T*S EENTRO = -0.00000026 eigenvalues EBANDS = -7802.79906621 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1103.35977115 eV energy without entropy = -1103.35977088 energy(sigma->0) = -1103.35977101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4730 SETDIJ: cpu time 0.0240: real time 0.0257 TRIAL : cpu time 3.9602: real time 3.9646 CORREC: cpu time 1.6321: real time 1.6325 CHARGE: cpu time 0.3600: real time 0.3616 -------------------------------------------- LOOP: cpu time 6.4524: real time 6.4647 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8648474E-01 (-0.1384338E+00) number of electron 731.9999985 magnetization -4.0000007 augmentation part 122.0838305 magnetization -2.5734602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75402.40584751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.75946018 PAW double counting = 69550.27864732 -71004.36129420 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7808.61706319 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1103.44625588 eV energy without entropy = -1103.44625588 energy(sigma->0) = -1103.44625588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- POTLOK: cpu time 0.4840: real time 0.4835 SETDIJ: cpu time 0.0240: real time 0.0261 TRIAL : cpu time 3.9482: real time 3.9505 CORREC: cpu time 1.6161: real time 1.6170 CHARGE: cpu time 0.3600: real time 0.3627 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4525 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1426293E+00 (-0.1931834E+00) number of electron 731.9999985 magnetization -4.0000006 augmentation part 121.9526721 magnetization -2.5844706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75378.25344521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.01283457 PAW double counting = 69539.57183017 -70985.07202387 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7840.74792263 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1103.58888519 eV energy without entropy = -1103.58888519 energy(sigma->0) = -1103.58888519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4699 SETDIJ: cpu time 0.0240: real time 0.0251 TRIAL : cpu time 3.9482: real time 3.9497 CORREC: cpu time 1.6241: real time 1.6255 CHARGE: cpu time 0.3600: real time 0.3631 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4427 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1852334E+00 (-0.1622878E+00) number of electron 731.9999985 magnetization -4.0000006 augmentation part 122.0428414 magnetization -2.5941621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75347.73847959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.66033722 PAW double counting = 69523.93664444 -70961.82596193 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7878.70650047 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1103.77411855 eV energy without entropy = -1103.77411855 energy(sigma->0) = -1103.77411855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4761 SETDIJ: cpu time 0.0240: real time 0.0248 TRIAL : cpu time 3.9402: real time 3.9455 CORREC: cpu time 1.6161: real time 1.6181 CHARGE: cpu time 0.3640: real time 0.3635 -------------------------------------------- LOOP: cpu time 6.4244: real time 6.4358 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1497788E+00 (-0.7446773E-01) number of electron 731.9999985 magnetization -4.0000005 augmentation part 122.1752295 magnetization -2.5908590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75343.03949385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.31214651 PAW double counting = 69521.23909072 -70961.64524954 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7881.69023301 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1103.92389739 eV energy without entropy = -1103.92389739 energy(sigma->0) = -1103.92389739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4719 SETDIJ: cpu time 0.0240: real time 0.0255 TRIAL : cpu time 3.9562: real time 3.9566 CORREC: cpu time 1.6201: real time 1.6212 CHARGE: cpu time 0.3640: real time 0.3655 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4486 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7515578E-01 (-0.7938649E-01) number of electron 731.9999985 magnetization -4.0000005 augmentation part 122.3138434 magnetization -2.5796992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75352.39822082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2952.00435281 PAW double counting = 69525.93839437 -70971.81209617 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7867.63132515 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1103.99905317 eV energy without entropy = -1103.99905317 energy(sigma->0) = -1103.99905317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4682 SETDIJ: cpu time 0.0320: real time 0.0290 TRIAL : cpu time 3.9482: real time 3.9527 CORREC: cpu time 1.6201: real time 1.6225 CHARGE: cpu time 0.3640: real time 0.3634 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4505 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7966434E-01 (-0.8032807E-01) number of electron 731.9999985 magnetization -4.0000005 augmentation part 122.4003558 magnetization -2.5654634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75365.01745193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2952.68042389 PAW double counting = 69532.28704496 -70984.39294409 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7849.53563212 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.07871751 eV energy without entropy = -1104.07871751 energy(sigma->0) = -1104.07871751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 62) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4697 SETDIJ: cpu time 0.0240: real time 0.0256 TRIAL : cpu time 3.9402: real time 3.9442 CORREC: cpu time 1.6201: real time 1.6231 CHARGE: cpu time 0.3680: real time 0.3655 -------------------------------------------- LOOP: cpu time 6.4244: real time 6.4395 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8075289E-01 (-0.8740734E-01) number of electron 731.9999985 magnetization -4.0000005 augmentation part 122.4063134 magnetization -2.5523412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75372.95572593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2953.08183075 PAW double counting = 69536.10249705 -70992.57817896 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7837.70973508 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.15947039 eV energy without entropy = -1104.15947039 energy(sigma->0) = -1104.15947039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 63) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4690 SETDIJ: cpu time 0.0280: real time 0.0251 TRIAL : cpu time 3.9482: real time 3.9523 CORREC: cpu time 1.6161: real time 1.6180 CHARGE: cpu time 0.3600: real time 0.3627 -------------------------------------------- LOOP: cpu time 6.4204: real time 6.4532 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8795547E-01 (-0.7939277E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.3342142 magnetization -2.5445838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75372.17993727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2953.08242577 PAW double counting = 69535.33735915 -70993.03162317 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7837.35549212 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.24742586 eV energy without entropy = -1104.24742586 energy(sigma->0) = -1104.24742586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 64) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4719 SETDIJ: cpu time 0.0240: real time 0.0259 TRIAL : cpu time 3.9562: real time 3.9592 CORREC: cpu time 1.6161: real time 1.6194 CHARGE: cpu time 0.3640: real time 0.3639 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4478 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8093269E-01 (-0.6248013E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.2325940 magnetization -2.5421884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75363.01682089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2952.70544915 PAW double counting = 69530.43612731 -70986.07342919 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7848.27952670 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.32835855 eV energy without entropy = -1104.32835855 energy(sigma->0) = -1104.32835855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 65) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4699 SETDIJ: cpu time 0.0240: real time 0.0252 TRIAL : cpu time 3.9522: real time 3.9574 CORREC: cpu time 1.6281: real time 1.6310 CHARGE: cpu time 0.3600: real time 0.3609 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4565 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6556556E-01 (-0.4874608E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1375087 magnetization -2.5427099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75351.19596101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2952.19109860 PAW double counting = 69524.54495242 -70976.74746458 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7863.08639132 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.39392411 eV energy without entropy = -1104.39392411 energy(sigma->0) = -1104.39392411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 66) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4703 SETDIJ: cpu time 0.0280: real time 0.0253 TRIAL : cpu time 3.9482: real time 3.9529 CORREC: cpu time 1.6281: real time 1.6283 CHARGE: cpu time 0.3640: real time 0.3632 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4512 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5015018E-01 (-0.4586421E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.0499111 magnetization -2.5444875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75340.87999416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.71224026 PAW double counting = 69519.79816127 -70968.71217016 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7876.26215327 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.44407429 eV energy without entropy = -1104.44407429 energy(sigma->0) = -1104.44407429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 67) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4720 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9482: real time 3.9506 CORREC: cpu time 1.6121: real time 1.6147 CHARGE: cpu time 0.3680: real time 0.3652 -------------------------------------------- LOOP: cpu time 6.4244: real time 6.4351 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4532917E-01 (-0.5156515E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 121.9704826 magnetization -2.5469390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75332.34437994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.26760745 PAW double counting = 69516.48005223 -70962.44081874 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7887.35170624 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.48940346 eV energy without entropy = -1104.48940346 energy(sigma->0) = -1104.48940346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 68) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4741 SETDIJ: cpu time 0.0280: real time 0.0251 TRIAL : cpu time 3.9482: real time 3.9519 CORREC: cpu time 1.6161: real time 1.6204 CHARGE: cpu time 0.3640: real time 0.3645 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4431 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5019723E-01 (-0.6076903E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 121.9150592 magnetization -2.5500343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75326.18077242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.85517438 PAW double counting = 69515.26575516 -70958.77254787 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7895.60705171 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.53960069 eV energy without entropy = -1104.53960069 energy(sigma->0) = -1104.53960069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 69) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4752 SETDIJ: cpu time 0.0240: real time 0.0249 TRIAL : cpu time 3.9562: real time 3.9589 CORREC: cpu time 1.6201: real time 1.6232 CHARGE: cpu time 0.3640: real time 0.3647 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4547 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5980439E-01 (-0.5994671E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 121.9047867 magnetization -2.5542848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75324.60925604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.55145643 PAW double counting = 69517.58614457 -70959.83383730 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7898.19375451 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.59940508 eV energy without entropy = -1104.59940508 energy(sigma->0) = -1104.59940508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 70) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4719 SETDIJ: cpu time 0.0280: real time 0.0254 TRIAL : cpu time 3.9482: real time 3.9512 CORREC: cpu time 1.6201: real time 1.6218 CHARGE: cpu time 0.3640: real time 0.3634 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4413 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5970647E-01 (-0.5137152E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 121.9349569 magnetization -2.5602742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75329.18931413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.47241357 PAW double counting = 69523.65802689 -70966.50984577 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7892.99023389 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.65911155 eV energy without entropy = -1104.65911155 energy(sigma->0) = -1104.65911155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 71) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4728 SETDIJ: cpu time 0.0280: real time 0.0253 TRIAL : cpu time 3.9482: real time 3.9531 CORREC: cpu time 1.6281: real time 1.6293 CHARGE: cpu time 0.3640: real time 0.3635 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4516 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5129553E-01 (-0.4424556E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 121.9885584 magnetization -2.5683046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75338.27254065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.60972070 PAW double counting = 69531.87331875 -70976.81171630 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7882.00903136 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.71040708 eV energy without entropy = -1104.71040708 energy(sigma->0) = -1104.71040708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 72) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4717 SETDIJ: cpu time 0.0280: real time 0.0255 TRIAL : cpu time 3.9522: real time 3.9582 CORREC: cpu time 1.6201: real time 1.6225 CHARGE: cpu time 0.3640: real time 0.3642 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4517 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4417525E-01 (-0.4058441E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.0494268 magnetization -2.5786245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75349.55467812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2950.88843925 PAW double counting = 69540.81598253 -70988.58618181 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7868.21798595 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.75458233 eV energy without entropy = -1104.75458233 energy(sigma->0) = -1104.75458233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 73) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4823 SETDIJ: cpu time 0.0280: real time 0.0255 TRIAL : cpu time 3.9562: real time 3.9621 CORREC: cpu time 1.6441: real time 1.6442 CHARGE: cpu time 0.3640: real time 0.3656 -------------------------------------------- LOOP: cpu time 6.4764: real time 6.4868 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4053480E-01 (-0.3966858E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1025844 magnetization -2.5914940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75361.09861797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.23592484 PAW double counting = 69549.45572945 -71000.13925452 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.14874071 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.79511713 eV energy without entropy = -1104.79511713 energy(sigma->0) = -1104.79511713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 74) --------------------------------------- POTLOK: cpu time 0.4640: real time 0.4669 SETDIJ: cpu time 0.0280: real time 0.0256 TRIAL : cpu time 3.9482: real time 3.9534 CORREC: cpu time 1.6241: real time 1.6235 CHARGE: cpu time 0.3640: real time 0.3650 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4515 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3963300E-01 (-0.3970540E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1340840 magnetization -2.6069764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75371.05800874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.58519978 PAW double counting = 69556.78262414 -71009.83685128 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7842.20755580 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.83475013 eV energy without entropy = -1104.83475013 energy(sigma->0) = -1104.83475013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 75) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4715 SETDIJ: cpu time 0.0280: real time 0.0266 TRIAL : cpu time 3.9482: real time 3.9527 CORREC: cpu time 1.6201: real time 1.6209 CHARGE: cpu time 0.3640: real time 0.3638 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4471 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3968964E-01 (-0.3801978E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1354979 magnetization -2.6241413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75377.57534314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.86972014 PAW double counting = 69561.69700571 -71015.99195339 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7834.77371087 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.87443977 eV energy without entropy = -1104.87443977 energy(sigma->0) = -1104.87443977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 76) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4753 SETDIJ: cpu time 0.0240: real time 0.0252 TRIAL : cpu time 3.9442: real time 3.9449 CORREC: cpu time 1.6201: real time 1.6216 CHARGE: cpu time 0.3600: real time 0.3632 -------------------------------------------- LOOP: cpu time 6.4244: real time 6.4444 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3802206E-01 (-0.3383628E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1104055 magnetization -2.6409651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75379.39817997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2952.03552945 PAW double counting = 69563.38356817 -71017.45972019 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7833.37350106 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.91246183 eV energy without entropy = -1104.91246183 energy(sigma->0) = -1104.91246183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 77) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4699 SETDIJ: cpu time 0.0280: real time 0.0252 TRIAL : cpu time 3.9442: real time 3.9498 CORREC: cpu time 1.6201: real time 1.6200 CHARGE: cpu time 0.3640: real time 0.3638 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4392 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3383569E-01 (-0.2928005E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.0712694 magnetization -2.6555301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75376.93557354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2952.07497634 PAW double counting = 69562.01565611 -71014.63285403 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7837.36834417 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.94629752 eV energy without entropy = -1104.94629752 energy(sigma->0) = -1104.94629752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 78) --------------------------------------- POTLOK: cpu time 0.4880: real time 0.4893 SETDIJ: cpu time 0.0280: real time 0.0252 TRIAL : cpu time 3.9482: real time 3.9533 CORREC: cpu time 1.6201: real time 1.6218 CHARGE: cpu time 0.3640: real time 0.3638 -------------------------------------------- LOOP: cpu time 6.4484: real time 6.4607 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2925513E-01 (-0.2640891E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.0310542 magnetization -2.6663383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75371.92765939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2952.02846527 PAW double counting = 69558.63193056 -71009.14729590 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7844.46083496 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1104.97555265 eV energy without entropy = -1104.97555265 energy(sigma->0) = -1104.97555265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 79) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4684 SETDIJ: cpu time 0.0280: real time 0.0258 TRIAL : cpu time 3.9602: real time 3.9640 CORREC: cpu time 1.6241: real time 1.6251 CHARGE: cpu time 0.3640: real time 0.3630 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4581 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2637381E-01 (-0.2578268E-01) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.0009363 magnetization -2.6718436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75366.20964214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.94953887 PAW double counting = 69554.33627016 -71002.69474040 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7852.28319473 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.00192646 eV energy without entropy = -1105.00192646 energy(sigma->0) = -1105.00192646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 80) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4756 SETDIJ: cpu time 0.0280: real time 0.0275 TRIAL : cpu time 3.9562: real time 3.9587 CORREC: cpu time 6.4244: real time 6.4299 CHARGE: cpu time 0.3600: real time 0.3627 -------------------------------------------- LOOP: cpu time 11.2447: real time 11.2647 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2576063E-01 (-0.1180490E-03) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1519304 magnetization -2.6191568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75361.31805088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.88677926 PAW double counting = 69550.00462335 -70996.64091986 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7858.85996074 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.02768709 eV energy without entropy = -1105.02768709 energy(sigma->0) = -1105.02768709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 81) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4697 SETDIJ: cpu time 0.0240: real time 0.0251 TRIAL : cpu time 3.9842: real time 3.9893 CORREC: cpu time 1.6201: real time 1.6242 CHARGE: cpu time 0.3600: real time 0.3636 -------------------------------------------- LOOP: cpu time 6.4684: real time 6.4922 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1351818E+00 (-0.1010803E+00) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1333303 magnetization -2.5841137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75378.45489177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2952.32460392 PAW double counting = 69556.36607789 -71009.64028213 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7835.65821855 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.16286887 eV energy without entropy = -1105.16286887 energy(sigma->0) = -1105.16286887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 82) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4711 SETDIJ: cpu time 0.0240: real time 0.0251 TRIAL : cpu time 3.9482: real time 3.9524 CORREC: cpu time 1.6601: real time 1.6622 CHARGE: cpu time 0.3640: real time 0.3636 -------------------------------------------- LOOP: cpu time 6.4724: real time 6.4815 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1036515E+00 (-0.3941444E-01) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.0419565 magnetization -2.5810800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75371.21911863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2952.01190922 PAW double counting = 69547.67552398 -70999.88745166 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7843.74722507 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.26652037 eV energy without entropy = -1105.26652037 energy(sigma->0) = -1105.26652037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 83) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4685 SETDIJ: cpu time 0.0280: real time 0.0252 TRIAL : cpu time 3.9562: real time 3.9605 CORREC: cpu time 1.6241: real time 1.6250 CHARGE: cpu time 0.3640: real time 0.3638 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4572 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3963165E-01 (-0.3556599E-01) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.0363392 magnetization -2.5692410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75356.73838039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.58687545 PAW double counting = 69536.94294269 -70984.70915298 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7862.28827857 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.30615202 eV energy without entropy = -1105.30615202 energy(sigma->0) = -1105.30615202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 84) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4733 SETDIJ: cpu time 0.0280: real time 0.0253 TRIAL : cpu time 3.9442: real time 3.9498 CORREC: cpu time 1.6441: real time 1.6464 CHARGE: cpu time 0.3680: real time 0.3660 -------------------------------------------- LOOP: cpu time 6.4564: real time 6.4676 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3602395E-01 (-0.1179729E-01) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1148814 magnetization -2.5619623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75353.86233422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.58602241 PAW double counting = 69531.89787629 -70978.61066805 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7866.25291418 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.34217597 eV energy without entropy = -1105.34217597 energy(sigma->0) = -1105.34217597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 85) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4727 SETDIJ: cpu time 0.0280: real time 0.0257 TRIAL : cpu time 3.9482: real time 3.9539 CORREC: cpu time 1.6201: real time 1.6196 CHARGE: cpu time 0.3600: real time 0.3608 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4400 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1179040E-01 (-0.7329296E-02) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1353448 magnetization -2.5607902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75364.03610527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.94464543 PAW double counting = 69536.00770328 -70985.80438013 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.36567146 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.35396637 eV energy without entropy = -1105.35396637 energy(sigma->0) = -1105.35396637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 86) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4769 SETDIJ: cpu time 0.0240: real time 0.0255 TRIAL : cpu time 3.9882: real time 3.9918 CORREC: cpu time 1.6241: real time 1.6258 CHARGE: cpu time 0.3640: real time 0.3634 -------------------------------------------- LOOP: cpu time 6.4804: real time 6.4910 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7393139E-02 (-0.3983182E-02) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1034790 magnetization -2.5610159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75366.86516845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2952.03557178 PAW double counting = 69535.67872867 -70986.10054306 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7850.00979022 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.36135951 eV energy without entropy = -1105.36135951 energy(sigma->0) = -1105.36135951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 87) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4795 SETDIJ: cpu time 0.0240: real time 0.0250 TRIAL : cpu time 3.9522: real time 3.9536 CORREC: cpu time 1.6201: real time 1.6203 CHARGE: cpu time 0.3600: real time 0.3636 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4526 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3992122E-02 (-0.2118520E-02) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.0954721 magnetization -2.5593275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.53972924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.88659422 PAW double counting = 69531.51172026 -70980.40356275 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.72021590 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.36535163 eV energy without entropy = -1105.36535163 energy(sigma->0) = -1105.36535163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 88) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4720 SETDIJ: cpu time 0.0240: real time 0.0256 TRIAL : cpu time 4.0042: real time 4.0062 CORREC: cpu time 1.6201: real time 1.6223 CHARGE: cpu time 0.3640: real time 0.3638 -------------------------------------------- LOOP: cpu time 6.4884: real time 6.5014 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2125266E-02 (-0.1945098E-02) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1080326 magnetization -2.5560548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75361.22654065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.82889768 PAW double counting = 69529.00357194 -70977.53196687 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7857.34128077 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.36747690 eV energy without entropy = -1105.36747690 energy(sigma->0) = -1105.36747690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 89) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4685 SETDIJ: cpu time 0.0280: real time 0.0274 TRIAL : cpu time 3.9482: real time 3.9514 CORREC: cpu time 1.6201: real time 1.6225 CHARGE: cpu time 0.3680: real time 0.3655 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4534 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1944707E-02 (-0.8876021E-03) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1122942 magnetization -2.5534166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.56371686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.86158405 PAW double counting = 69527.72572525 -70976.81169387 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.48116195 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.36942160 eV energy without entropy = -1105.36942160 energy(sigma->0) = -1105.36942160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 90) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4708 SETDIJ: cpu time 0.0240: real time 0.0251 TRIAL : cpu time 3.9522: real time 3.9565 CORREC: cpu time 1.6241: real time 1.6237 CHARGE: cpu time 0.3640: real time 0.3653 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4595 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8884268E-03 (-0.9995838E-03) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1092481 magnetization -2.5513147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.85942156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.88276005 PAW double counting = 69526.60896815 -70975.86336821 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.03909024 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37031003 eV energy without entropy = -1105.37031003 energy(sigma->0) = -1105.37031003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 91) --------------------------------------- POTLOK: cpu time 0.4920: real time 0.4953 SETDIJ: cpu time 0.0280: real time 0.0266 TRIAL : cpu time 3.9562: real time 3.9593 CORREC: cpu time 1.6201: real time 1.6215 CHARGE: cpu time 0.3640: real time 0.3628 -------------------------------------------- LOOP: cpu time 6.4644: real time 6.4770 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1000092E-02 (-0.2914907E-03) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1089444 magnetization -2.5517158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.11276799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.87757100 PAW double counting = 69524.55344552 -70973.64802911 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.94137131 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37131012 eV energy without entropy = -1105.37131012 energy(sigma->0) = -1105.37131012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 92) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4728 SETDIJ: cpu time 0.0280: real time 0.0259 TRIAL : cpu time 3.9402: real time 3.9440 CORREC: cpu time 1.6201: real time 1.6234 CHARGE: cpu time 0.3640: real time 0.3645 -------------------------------------------- LOOP: cpu time 6.4244: real time 6.4385 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2915198E-03 (-0.3183694E-03) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1090030 magnetization -2.5517326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.06493008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.87483642 PAW double counting = 69524.01836217 -70973.11112229 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.98858964 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37160164 eV energy without entropy = -1105.37160164 energy(sigma->0) = -1105.37160164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 93) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4766 SETDIJ: cpu time 0.0240: real time 0.0259 TRIAL : cpu time 3.9402: real time 3.9436 CORREC: cpu time 1.6241: real time 1.6245 CHARGE: cpu time 0.3640: real time 0.3657 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4492 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3182939E-03 (-0.1148078E-03) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1085834 magnetization -2.5511684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.20486124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.86846426 PAW double counting = 69523.54111127 -70972.67010121 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.80637479 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37191994 eV energy without entropy = -1105.37191994 energy(sigma->0) = -1105.37191994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 94) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4747 SETDIJ: cpu time 0.0280: real time 0.0261 TRIAL : cpu time 3.9642: real time 3.9726 CORREC: cpu time 1.6281: real time 1.6278 CHARGE: cpu time 0.3600: real time 0.3627 -------------------------------------------- LOOP: cpu time 6.4604: real time 6.4715 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1148227E-03 (-0.8446181E-04) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1082183 magnetization -2.5509522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.23039706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.86475726 PAW double counting = 69523.35212142 -70972.47139116 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.78696700 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37203476 eV energy without entropy = -1105.37203476 energy(sigma->0) = -1105.37203476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 95) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4750 SETDIJ: cpu time 0.0240: real time 0.0255 TRIAL : cpu time 3.9442: real time 3.9484 CORREC: cpu time 1.6241: real time 1.6226 CHARGE: cpu time 0.3600: real time 0.3636 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4433 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8493835E-04 (-0.5339494E-04) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1088674 magnetization -2.5509190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.25457130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.86480784 PAW double counting = 69523.20156382 -70972.29504114 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.78872070 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37211970 eV energy without entropy = -1105.37211970 energy(sigma->0) = -1105.37211970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 96) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4715 SETDIJ: cpu time 0.0240: real time 0.0254 TRIAL : cpu time 3.9482: real time 3.9515 CORREC: cpu time 1.6241: real time 1.6255 CHARGE: cpu time 0.3640: real time 0.3634 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4466 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5342081E-04 (-0.2288445E-04) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1091956 magnetization -2.5506669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.37295055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.86963083 PAW double counting = 69523.16137023 -70972.27185670 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.65820871 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37217312 eV energy without entropy = -1105.37217312 energy(sigma->0) = -1105.37217312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 97) --------------------------------------- POTLOK: cpu time 0.4840: real time 0.4819 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9482: real time 3.9514 CORREC: cpu time 1.6201: real time 1.6198 CHARGE: cpu time 0.3640: real time 0.3644 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4502 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2308516E-04 (-0.2152355E-04) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1092030 magnetization -2.5504521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.39143897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.87168455 PAW double counting = 69523.12874244 -70972.24657477 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.63445122 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37219620 eV energy without entropy = -1105.37219620 energy(sigma->0) = -1105.37219620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 98) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4738 SETDIJ: cpu time 0.0280: real time 0.0262 TRIAL : cpu time 3.9682: real time 3.9721 CORREC: cpu time 1.6281: real time 1.6288 CHARGE: cpu time 0.3640: real time 0.3632 -------------------------------------------- LOOP: cpu time 6.4604: real time 6.4734 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2161057E-04 (-0.9169394E-05) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1091806 magnetization -2.5505101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.35367066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.87179622 PAW double counting = 69523.07760761 -70972.18971288 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.67807988 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37221781 eV energy without entropy = -1105.37221781 energy(sigma->0) = -1105.37221781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 99) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4732 SETDIJ: cpu time 0.0240: real time 0.0261 TRIAL : cpu time 3.9522: real time 3.9551 CORREC: cpu time 1.6241: real time 1.6273 CHARGE: cpu time 0.3640: real time 0.3632 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4528 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.9261566E-05 (-0.1005643E-04) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1092353 magnetization -2.5505122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.34073002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.87116576 PAW double counting = 69523.08212641 -70972.19269533 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.69193568 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37222708 eV energy without entropy = -1105.37222708 energy(sigma->0) = -1105.37222708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 100) --------------------------------------- POTLOK: cpu time 0.4840: real time 0.4866 SETDIJ: cpu time 0.0280: real time 0.0262 TRIAL : cpu time 3.9482: real time 3.9516 CORREC: cpu time 1.6441: real time 1.6482 CHARGE: cpu time 0.3640: real time 0.3636 -------------------------------------------- LOOP: cpu time 6.4724: real time 6.4841 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1010126E-04 (-0.3973383E-05) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1092024 magnetization -2.5505050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.34537032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.87071730 PAW double counting = 69523.12538833 -70972.23875082 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.68406344 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37223718 eV energy without entropy = -1105.37223718 energy(sigma->0) = -1105.37223718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 101) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4737 SETDIJ: cpu time 0.0280: real time 0.0254 TRIAL : cpu time 3.9482: real time 3.9521 CORREC: cpu time 1.6201: real time 1.6249 CHARGE: cpu time 0.3640: real time 0.3642 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4478 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3982917E-05 (-0.4305332E-05) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1091427 magnetization -2.5505853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.34378762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.87068909 PAW double counting = 69523.17492879 -70972.28643834 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.68747486 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37224116 eV energy without entropy = -1105.37224116 energy(sigma->0) = -1105.37224116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 102) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4711 SETDIJ: cpu time 0.0240: real time 0.0254 TRIAL : cpu time 3.9482: real time 3.9535 CORREC: cpu time 1.6201: real time 1.6219 CHARGE: cpu time 0.3640: real time 0.3638 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4468 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4301837E-05 (-0.1470517E-05) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1091971 magnetization -2.5505735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.33860888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.87082805 PAW double counting = 69523.26653466 -70972.37502668 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.69581439 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37224546 eV energy without entropy = -1105.37224546 energy(sigma->0) = -1105.37224546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 103) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4744 SETDIJ: cpu time 0.0280: real time 0.0255 TRIAL : cpu time 3.9442: real time 3.9502 CORREC: cpu time 1.6201: real time 1.6196 CHARGE: cpu time 0.3600: real time 0.3622 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4445 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1471082E-05 (-0.1705282E-05) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1091865 magnetization -2.5504935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.34535878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.87113330 PAW double counting = 69523.32830176 -70972.44000805 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.68615694 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37224693 eV energy without entropy = -1105.37224693 energy(sigma->0) = -1105.37224693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 104) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4732 SETDIJ: cpu time 0.0280: real time 0.0266 TRIAL : cpu time 3.9482: real time 3.9530 CORREC: cpu time 1.6401: real time 1.6413 CHARGE: cpu time 0.3680: real time 0.3675 -------------------------------------------- LOOP: cpu time 6.4604: real time 6.4697 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1577981E-05 (-0.5889812E-06) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1090920 magnetization -2.5505127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.34131632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.87094140 PAW double counting = 69523.44312072 -70972.55733976 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.68749633 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37224851 eV energy without entropy = -1105.37224851 energy(sigma->0) = -1105.37224851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 105) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4745 SETDIJ: cpu time 0.0240: real time 0.0251 TRIAL : cpu time 3.9802: real time 3.9830 CORREC: cpu time 1.6721: real time 1.6758 CHARGE: cpu time 0.3680: real time 0.3653 -------------------------------------------- LOOP: cpu time 6.5204: real time 6.5314 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5994370E-06 (-0.5409481E-06) number of electron 731.9999985 magnetization -4.0000004 augmentation part 122.1089984 magnetization -2.5505590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31718.55532469 -Hartree energ DENC = -75362.32872203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.87047848 PAW double counting = 69523.49299750 -70972.60425892 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.70258593 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37224911 eV energy without entropy = -1105.37224911 energy(sigma->0) = -1105.37224911 -------------------------------------------------------------------------------------------------------- average scaling for gradient 0.6195 average (electrostatic) potential at core the test charge radii are 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0.000 0.000 -0.000 35 0.000 -0.000 0.000 0.000 36 -0.000 -0.000 0.000 -0.000 37 -0.003 -0.011 0.000 -0.013 38 -0.003 -0.011 0.000 -0.014 39 -0.000 -0.000 0.000 -0.000 40 -0.000 -0.000 0.000 -0.000 41 -0.000 -0.000 0.000 -0.000 42 -0.000 -0.000 0.000 -0.000 43 -0.000 -0.001 0.000 -0.001 44 -0.000 -0.001 0.000 -0.002 45 0.000 0.001 0.000 0.001 46 -0.000 -0.000 0.000 -0.000 47 -0.003 -0.012 0.000 -0.015 48 -0.003 -0.011 0.000 -0.014 49 -0.003 -0.010 0.000 -0.012 50 -0.003 -0.012 0.000 -0.015 51 -0.000 -0.001 0.000 -0.001 52 -0.000 -0.000 0.000 -0.000 53 -0.003 -0.010 0.000 -0.012 54 -0.003 -0.011 0.000 -0.013 55 -0.000 -0.001 0.000 -0.001 56 -0.000 -0.001 0.000 -0.001 57 0.000 0.001 0.000 0.001 58 -0.000 -0.001 0.000 -0.002 59 -0.000 -0.001 0.000 -0.001 60 -0.000 -0.001 0.000 -0.001 61 -0.000 -0.000 0.000 -0.000 62 -0.000 -0.000 0.000 -0.000 63 0.001 0.004 0.000 0.005 64 0.001 0.004 0.000 0.005 65 0.000 0.000 0.000 0.000 66 -0.000 -0.000 0.000 -0.000 67 -0.000 -0.000 0.000 -0.000 68 -0.000 -0.000 0.000 -0.000 69 0.001 0.004 0.000 0.005 70 0.001 0.004 0.000 0.005 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 0.000 0.000 -0.000 74 -0.000 -0.000 0.000 -0.000 75 0.001 0.004 0.000 0.005 76 0.001 0.004 0.000 0.005 77 0.000 0.000 0.000 0.000 78 -0.000 0.000 0.000 -0.000 79 0.001 0.004 0.000 0.005 80 0.001 0.004 0.000 0.005 81 -0.000 0.000 0.000 -0.000 82 -0.000 0.000 0.000 -0.000 83 -0.000 -0.000 0.000 -0.000 84 -0.000 -0.000 0.000 -0.000 85 -0.001 -0.000 0.000 -0.001 86 -0.000 -0.001 0.000 -0.001 87 -0.000 -0.001 0.000 -0.001 88 0.000 0.001 0.000 0.002 89 0.000 0.002 0.000 0.003 90 -0.000 -0.001 0.000 -0.001 91 -0.000 -0.001 0.000 -0.002 92 -0.000 0.001 0.000 0.001 93 -0.000 -0.000 0.000 -0.000 94 0.000 0.002 0.000 0.003 95 -0.000 -0.000 0.000 -0.000 96 -0.000 -0.001 0.000 -0.001 97 -0.000 0.001 0.000 0.000 98 -0.000 -0.000 0.000 -0.001 99 -0.000 -0.001 0.000 -0.001 100 0.000 0.001 0.000 0.002 101 -0.000 0.001 0.000 0.000 102 -0.001 -0.000 0.000 -0.001 103 -0.000 -0.001 0.000 -0.002 104 -0.000 0.001 0.000 0.000 105 -0.000 -0.000 0.000 -0.000 106 -0.000 0.001 0.000 0.001 107 -0.000 -0.001 0.000 -0.001 108 -0.000 0.001 0.000 0.000 109 0.004 0.078 0.000 0.082 110 -0.004 -0.078 0.000 -0.083 111 -0.005 -0.089 0.000 -0.094 112 -0.005 -0.089 0.000 -0.094 113 0.004 0.078 0.000 0.082 114 -0.004 -0.078 0.000 -0.083 115 -0.004 -0.078 0.000 -0.083 116 0.004 0.078 0.000 0.082 117 -0.005 -0.089 0.000 -0.094 118 -0.005 -0.089 0.000 -0.094 119 0.004 0.078 0.000 0.082 120 -0.004 -0.078 0.000 -0.083 121 0.004 0.078 0.000 0.082 122 -0.004 -0.078 0.000 -0.083 123 -0.005 -0.089 0.000 -0.094 124 -0.005 -0.089 0.000 -0.094 125 0.004 0.078 0.000 0.082 126 -0.004 -0.078 0.000 -0.083 127 -0.005 -0.089 0.000 -0.094 128 -0.005 -0.089 0.000 -0.094 129 0.004 0.078 0.000 0.082 130 -0.004 -0.078 0.000 -0.083 131 0.004 0.078 0.000 0.082 132 -0.004 -0.078 0.000 -0.083 133 -0.004 -0.078 0.000 -0.083 134 0.004 0.078 0.000 0.082 135 -0.005 -0.089 0.000 -0.094 136 -0.005 -0.089 0.000 -0.094 137 -0.004 -0.078 0.000 -0.083 138 0.004 0.078 0.000 0.082 139 0.004 0.078 0.000 0.082 140 -0.004 -0.078 0.000 -0.083 141 -0.005 -0.089 0.000 -0.094 142 -0.005 -0.089 0.000 -0.094 143 -0.004 -0.078 0.000 -0.082 144 0.004 0.078 0.000 0.082 145 -0.004 -0.078 0.000 -0.083 146 0.004 0.078 0.000 0.082 147 -0.005 -0.089 0.000 -0.094 148 -0.005 -0.089 0.000 -0.094 149 -0.004 -0.078 0.000 -0.083 150 0.004 0.078 0.000 0.082 151 -0.005 -0.089 0.000 -0.094 152 -0.005 -0.089 0.000 -0.094 153 -0.004 -0.078 0.000 -0.083 154 0.004 0.078 0.000 0.082 155 -0.004 -0.078 0.000 -0.082 156 0.004 0.078 0.000 0.082 ------------------------------------------------ tot -0.069 -1.470 -2.261 -3.800 FORLOC: cpu time 0.1200: real time 0.1235 FORNL : cpu time 4.5843: real time 4.5868 STRESS: cpu time 4.4443: real time 4.4502 FORCOR: cpu time 0.5120: real time 0.5128 OFIELD: cpu time 0.0040: real time 0.0018 --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -9.49716 E6 (eV) : -6.5244 E8 (eV) : -2.9728 % E8 : 31.30 FORVDW: cpu time 1.4921: real time 1.5083 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 552.02890 552.02890 552.02890 Ewald 10572.87090 10572.72259 10572.71903 0.06490 0.02421 0.01960 Hartree 25120.47936 25120.77233 25121.06805 0.04653 0.66562 0.02252 E(xc) -3361.97437 -3361.97486 -3361.98039 0.00002 -0.00436 0.00006 Local -44687.59407-44687.38335-44687.23534 -0.11446 -0.02165 -0.04059 n-local -1701.14261 -1700.95379 -1700.94832 0.00100 0.18018 -0.00202 augment 1436.95537 1436.86164 1437.01203 -0.00120 0.00491 -0.00138 Kinetic 12083.99561 12083.61553 12082.66599 0.00466 -1.03428 0.00001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -5.48176 -5.48175 -5.48175 -0.00001 -0.00000 -0.00001 ------------------------------------------------------------------------------------- Total 10.13733 10.20724 9.84819 0.00144 -0.18538 -0.00181 in kB 3.55385 3.57836 3.45249 0.00050 -0.06499 -0.00064 external pressure = 3.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 4570.19 direct lattice vectors reciprocal lattice vectors 18.627300000 0.000000000 0.000000000 0.053684646 -0.030994845 -0.021916665 9.313650000 16.131715004 0.000000000 0.000000000 0.061989689 -0.021916665 9.313650000 5.377238335 15.209126762 0.000000000 0.000000000 0.065749994 length of vectors 18.627300000 18.627300000 18.627300000 0.065749994 0.065749994 0.065749994 FORCES acting on ions: Electron-Ion Ewald-Force Non-Local-Force ----------------------------------------------------------------------------------------------- -.417E+03 0.241E+03 0.680E+03 0.415E+03 -.240E+03 -.678E+03 0.165E+01 -.953E+00 -.269E+01 -.417E+03 -.722E+03 -.648E-02 0.415E+03 0.719E+03 0.963E-02 0.168E+01 0.292E+01 -.250E-02 0.417E+03 -.241E+03 -.680E+03 -.415E+03 0.240E+03 0.678E+03 -.165E+01 0.948E+00 0.269E+01 0.417E+03 0.722E+03 -.832E-02 -.415E+03 -.719E+03 0.103E-01 -.168E+01 -.291E+01 -.196E-02 -.417E+03 0.722E+03 -.761E-02 0.415E+03 -.719E+03 0.953E-02 0.168E+01 -.291E+01 -.204E-02 0.417E+03 0.241E+03 0.680E+03 -.415E+03 -.240E+03 -.678E+03 -.165E+01 -.954E+00 -.269E+01 0.417E+03 -.722E+03 -.700E-02 -.415E+03 0.719E+03 0.996E-02 -.168E+01 0.292E+01 -.211E-02 -.417E+03 -.241E+03 -.680E+03 0.415E+03 0.240E+03 0.678E+03 0.165E+01 0.947E+00 0.269E+01 -.833E+03 -.512E-02 -.110E-01 0.830E+03 0.472E-02 0.112E-01 0.337E+01 0.646E-03 -.163E-03 -.287E-03 0.481E+03 -.680E+03 0.371E-03 -.479E+03 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-0.022362 0.014452 -0.062145 14.25104 6.91044 1.92377 -0.025945 -0.009449 0.064638 21.04623 13.46852 14.88340 -0.059310 -0.032241 0.004592 23.00357 4.11725 5.87399 -0.000557 0.008764 -0.007992 16.20839 18.52174 7.73711 0.013078 0.000108 0.005494 15.06741 11.49235 14.88342 0.062770 -0.031097 0.003931 24.14448 8.88657 1.92380 0.024288 -0.011971 0.061324 13.11011 4.77597 7.73707 -0.006271 0.011017 0.005024 22.18718 17.86300 5.87396 -0.006157 -0.004836 -0.007847 26.56341 8.96572 7.73707 -0.037139 -0.046678 -0.036649 10.69117 10.28314 5.87393 0.035459 -0.047443 -0.033309 19.76825 7.30259 14.88342 -0.002304 0.069250 0.004511 17.48638 16.46642 1.92380 -0.001193 0.026757 0.062118 13.11011 8.88659 1.92380 -0.024304 -0.011114 0.061202 22.18718 11.49238 14.88340 -0.061823 -0.031730 0.004228 15.06743 17.86303 5.87400 0.005913 -0.004871 -0.008138 24.14450 4.77599 7.73711 0.006580 0.010680 0.004658 17.48638 7.30258 14.88341 0.001031 0.069151 0.004299 19.76825 16.46643 1.92381 -0.004243 0.027492 0.063797 10.69117 8.96571 7.73706 0.037148 -0.046774 -0.036261 26.56342 10.28316 5.87394 -0.035506 -0.047727 -0.033228 21.04624 18.52171 7.73709 -0.012696 0.000736 0.007060 14.25104 4.11724 5.87395 0.000978 0.009286 -0.008212 16.20835 13.46849 14.88342 0.059365 -0.033194 0.004549 23.00353 6.91042 1.92378 0.026196 -0.008823 0.064684 23.00352 14.59855 13.28530 0.022283 0.015279 -0.062301 16.20831 8.04047 0.32569 0.058572 0.038526 -0.004652 14.25110 17.39170 9.33521 0.003393 -0.006780 0.011830 21.04629 2.98721 7.47208 -0.012145 0.001376 -0.000191 22.18718 10.01659 0.32568 -0.058953 0.034355 -0.004446 13.11013 12.62236 13.28531 -0.021764 0.017553 -0.064027 24.14446 16.73299 7.47206 0.004536 -0.012790 0.002548 15.06741 3.64595 9.33519 0.001365 0.005229 0.012089 10.69119 12.54320 7.47203 0.036508 0.047649 0.035617 26.56342 11.22578 9.33518 -0.036983 0.051010 0.032305 17.48637 14.20634 0.32567 -0.000412 -0.068440 -0.004625 19.76823 5.04251 13.28531 -0.003714 -0.026694 -0.063523 ----------------------------------------------------------------------------------- total drift: 0.000913 -0.004310 0.001299 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1114.86941068 eV energy without entropy= -1114.86941068 energy(sigma->0) = -1114.86941068 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.5120: real time 0.5128 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 10.13733 0.00144 -0.00181 0.00144 10.20724 -0.18538 -0.00181 -0.18538 9.84819 FORCES: max atom, RMS 0.194524 0.077037 FORCE total and by dimension 0.962187 0.193147 Stress total and by dimension 17.435851 10.207239 OPT: Flag T OPT: CG Step OPT: CG fdstep OPT: CG gam 0.000000 -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.1000: real time 0.1025 FEWALD executed in parallel FEWALD: cpu time 0.0040: real time 0.0051 GENKIN: cpu time 0.0080: real time 0.0075 ORTHCH: cpu time 0.6120: real time 0.6091 CHARGE: cpu time 0.3600: real time 0.3634 LOOP+: cpu time 707.3442: real time 708.8450 ----------------------------------------- Iteration 2( 1) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4804 SETDIJ: cpu time 0.0240: real time 0.0254 TRIAL : cpu time 3.9442: real time 3.9471 CORREC: cpu time 1.6241: real time 1.6270 CHARGE: cpu time 0.3640: real time 0.3644 -------------------------------------------- LOOP: cpu time 6.4524: real time 6.4578 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5049596E-02 (-0.6749808E-02) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1149493 magnetization -2.5504822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31715.82108563 -Hartree energ DENC = -75359.70846894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.87893796 PAW double counting = 69526.72360126 -70975.81726090 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.60961101 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.36719892 eV energy without entropy = -1105.36719892 energy(sigma->0) = -1105.36719892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 2) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4732 SETDIJ: cpu time 0.0280: real time 0.0255 TRIAL : cpu time 3.9402: real time 3.9444 CORREC: cpu time 1.6241: real time 1.6253 CHARGE: cpu time 0.3640: real time 0.3666 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4424 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6756397E-02 (-0.1413881E-02) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1241580 magnetization -2.5506362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31715.82108563 -Hartree energ DENC = -75359.29727250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.98087770 PAW double counting = 69527.93665735 -70976.80421813 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.35560245 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37395531 eV energy without entropy = -1105.37395531 energy(sigma->0) = -1105.37395531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 3) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4686 SETDIJ: cpu time 0.0240: real time 0.0256 TRIAL : cpu time 3.9522: real time 3.9535 CORREC: cpu time 1.6241: real time 1.6285 CHARGE: cpu time 0.3640: real time 0.3653 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4576 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1413904E-02 (-0.4300106E-03) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1106070 magnetization -2.5504482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31715.82108563 -Hartree energ DENC = -75359.74580613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.95490881 PAW double counting = 69529.27261124 -70978.77794451 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.24474135 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37536922 eV energy without entropy = -1105.37536922 energy(sigma->0) = -1105.37536922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 4) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4698 SETDIJ: cpu time 0.0240: real time 0.0259 TRIAL : cpu time 3.9642: real time 3.9668 CORREC: cpu time 1.6241: real time 1.6267 CHARGE: cpu time 0.3640: real time 0.3633 -------------------------------------------- LOOP: cpu time 6.4484: real time 6.4661 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4300843E-03 (-0.1707412E-03) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1129999 magnetization -2.5505241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31715.82108563 -Hartree energ DENC = -75358.20274826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.87818972 PAW double counting = 69529.10760703 -70978.11789742 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7857.20655309 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37579930 eV energy without entropy = -1105.37579930 energy(sigma->0) = -1105.37579930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 5) --------------------------------------- POTLOK: cpu time 136.2205: real time 136.3039 SETDIJ: cpu time 0.0240: real time 0.0254 TRIAL : cpu time 3.9442: real time 3.9460 CORREC: cpu time 1.6201: real time 1.6194 CHARGE: cpu time 0.3640: real time 0.3640 -------------------------------------------- LOOP: cpu time 142.1729: real time 142.2748 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1695520E-03 (-0.3211070E-04) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1139016 magnetization -2.5503802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31715.82108563 -Hartree energ DENC = -75359.41443786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.92276239 PAW double counting = 69530.31106415 -70979.38664935 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.97431091 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37596885 eV energy without entropy = -1105.37596885 energy(sigma->0) = -1105.37596885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 6) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4700 SETDIJ: cpu time 0.0240: real time 0.0257 TRIAL : cpu time 3.9402: real time 3.9430 CORREC: cpu time 1.6201: real time 1.6244 CHARGE: cpu time 0.3640: real time 0.3620 -------------------------------------------- LOOP: cpu time 6.4204: real time 6.4353 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3205928E-04 (-0.2547158E-04) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1134588 magnetization -2.5504646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31715.82108563 -Hartree energ DENC = -75359.49386382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.92673576 PAW double counting = 69530.47032167 -70979.57093476 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.87386250 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37600091 eV energy without entropy = -1105.37600091 energy(sigma->0) = -1105.37600091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 7) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4708 SETDIJ: cpu time 0.0240: real time 0.0256 TRIAL : cpu time 3.9522: real time 3.9553 CORREC: cpu time 1.6241: real time 1.6242 CHARGE: cpu time 0.3640: real time 0.3632 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4536 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2541534E-04 (-0.1298779E-04) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1140442 magnetization -2.5504339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31715.82108563 -Hartree energ DENC = -75359.22682066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.91753758 PAW double counting = 69530.43415272 -70979.50745332 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.15904537 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37602633 eV energy without entropy = -1105.37602633 energy(sigma->0) = -1105.37602633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 8) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4720 SETDIJ: cpu time 0.0280: real time 0.0256 TRIAL : cpu time 3.9442: real time 3.9491 CORREC: cpu time 1.6281: real time 1.6312 CHARGE: cpu time 0.3640: real time 0.3644 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4521 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1314410E-04 (-0.3733675E-05) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1131618 magnetization -2.5504411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31715.82108563 -Hartree energ DENC = -75359.24420814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.91671736 PAW double counting = 69530.60284879 -70979.70485322 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.11214700 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37603947 eV energy without entropy = -1105.37603947 energy(sigma->0) = -1105.37603947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 9) --------------------------------------- POTLOK: cpu time 0.4840: real time 0.4854 SETDIJ: cpu time 0.0240: real time 0.0254 TRIAL : cpu time 3.9642: real time 3.9664 CORREC: cpu time 1.6281: real time 1.6310 CHARGE: cpu time 0.3640: real time 0.3634 -------------------------------------------- LOOP: cpu time 6.4684: real time 6.4788 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3732348E-05 (-0.3735277E-05) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1140143 magnetization -2.5504274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31715.82108563 -Hartree energ DENC = -75359.17266756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.91470196 PAW double counting = 69530.62127125 -70979.67925353 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.22569804 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37604320 eV energy without entropy = -1105.37604320 energy(sigma->0) = -1105.37604320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 10) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4754 SETDIJ: cpu time 0.0280: real time 0.0254 TRIAL : cpu time 3.9362: real time 3.9415 CORREC: cpu time 1.6241: real time 1.6240 CHARGE: cpu time 0.3640: real time 0.3651 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4384 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3683468E-05 (-0.1207378E-05) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1136782 magnetization -2.5504361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31715.82108563 -Hartree energ DENC = -75359.34229288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.92142490 PAW double counting = 69530.75867405 -70979.84657078 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.03288490 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37604689 eV energy without entropy = -1105.37604689 energy(sigma->0) = -1105.37604689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 11) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4788 SETDIJ: cpu time 0.0280: real time 0.0262 TRIAL : cpu time 3.9402: real time 3.9466 CORREC: cpu time 1.6241: real time 1.6250 CHARGE: cpu time 0.3680: real time 0.3646 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4481 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1242937E-05 (-0.4730357E-06) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1137106 magnetization -2.5504201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31715.82108563 -Hartree energ DENC = -75359.26014375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.91779177 PAW double counting = 69530.68943624 -70979.76676858 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.12196653 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37604813 eV energy without entropy = -1105.37604813 energy(sigma->0) = -1105.37604813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 2( 12) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4803 SETDIJ: cpu time 0.0240: real time 0.0250 TRIAL : cpu time 3.9442: real time 3.9463 CORREC: cpu time 1.6241: real time 1.6267 CHARGE: cpu time 0.3640: real time 0.3647 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4504 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4721078E-06 (-0.3799815E-06) number of electron 731.9999984 magnetization -4.0000004 augmentation part 122.1137345 magnetization -2.5504295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31715.82108563 -Hartree energ DENC = -75359.24854317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.91705391 PAW double counting = 69530.65930177 -70979.74034535 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.12911848 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37604860 eV energy without entropy = -1105.37604860 energy(sigma->0) = -1105.37604860 -------------------------------------------------------------------------------------------------------- average scaling for gradient 0.8459 average (electrostatic) potential at core the test charge radii are 0.9430 0.5201 0.6991 0.7215 (the norm of the test charge is 1.0000) 1 -74.4068 2 -74.3299 3 -74.4080 4 -74.3266 5 -74.3271 6 -74.4078 7 -74.3301 8 -74.4075 9 -74.3240 10 -74.3225 11 -74.3299 12 -74.3288 13 -40.2377 14 -40.2347 15 -40.2366 16 -40.2348 17 -40.2349 18 -40.2394 19 -40.2376 20 -40.2376 21 -40.2362 22 -40.2348 23 -40.2349 24 -40.2378 25 -40.2357 26 -40.2348 27 -40.2336 28 -40.2363 29 -40.2348 30 -40.2357 31 -40.2336 32 -40.2369 33 -40.2362 34 -40.2361 35 -40.2348 36 -40.2390 37 -57.4897 38 -57.4885 39 -57.5153 40 -57.5162 41 -57.5150 42 -57.5150 43 -57.5164 44 -57.5162 45 -57.5164 46 -57.5153 47 -57.4891 48 -57.4885 49 -57.4910 50 -57.4892 51 -57.5169 52 -57.5162 53 -57.4909 54 -57.4897 55 -57.5165 56 -57.5169 57 -57.5163 58 -57.5162 59 -57.5167 60 -57.5167 61 -59.9556 62 -59.9552 63 -59.9659 64 -59.9681 65 -59.9551 66 -59.9544 67 -59.9544 68 -59.9545 69 -59.9665 70 -59.9680 71 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-0.004 -0.078 0.000 -0.083 133 -0.004 -0.078 0.000 -0.083 134 0.004 0.078 0.000 0.082 135 -0.005 -0.089 0.000 -0.094 136 -0.005 -0.089 0.000 -0.094 137 -0.004 -0.078 0.000 -0.082 138 0.004 0.078 0.000 0.082 139 0.004 0.078 0.000 0.082 140 -0.004 -0.078 0.000 -0.083 141 -0.005 -0.089 0.000 -0.094 142 -0.005 -0.089 0.000 -0.094 143 -0.004 -0.078 0.000 -0.082 144 0.004 0.078 0.000 0.082 145 -0.004 -0.078 0.000 -0.082 146 0.004 0.078 0.000 0.082 147 -0.005 -0.089 0.000 -0.094 148 -0.005 -0.089 0.000 -0.094 149 -0.004 -0.078 0.000 -0.082 150 0.004 0.078 0.000 0.082 151 -0.005 -0.089 0.000 -0.094 152 -0.005 -0.089 0.000 -0.094 153 -0.004 -0.078 0.000 -0.082 154 0.004 0.078 0.000 0.082 155 -0.004 -0.078 0.000 -0.082 156 0.004 0.078 0.000 0.082 ------------------------------------------------ tot -0.069 -1.471 -2.260 -3.800 FORLOC: cpu time 0.1080: real time 0.1094 FORNL : cpu time 4.5323: real time 4.5377 STRESS: cpu time 4.4483: real time 4.4512 FORCOR: cpu time 0.5120: real time 0.5125 OFIELD: cpu time 0.0000: real time 0.0017 --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -9.49726 E6 (eV) : -6.5244 E8 (eV) : -2.9728 % E8 : 31.30 FORVDW: cpu time 1.5321: real time 1.5379 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 552.02890 552.02890 552.02890 Ewald 10572.61696 10573.09238 10569.86915 0.09229 -1.53261 0.01809 Hartree 25119.71219 25120.05043 25119.49318 0.05496 0.12655 0.02233 E(xc) -3362.02210 -3362.02092 -3362.03509 0.00007 -0.00849 0.00005 Local -44686.23348-44686.54992-44682.93704 -0.14603 1.80426 -0.03965 n-local -1700.71619 -1700.53243 -1700.51288 -0.00018 0.19618 -0.00109 augment 1436.93718 1436.83441 1437.01742 -0.00121 0.01832 -0.00136 Kinetic 12084.19378 12083.72889 12083.15897 0.00287 -0.86424 0.00085 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -5.48269 -5.48284 -5.48237 -0.00001 0.00013 -0.00000 ------------------------------------------------------------------------------------- Total 11.03455 11.14891 10.60025 0.00277 -0.25991 -0.00078 in kB 3.86839 3.90848 3.71614 0.00097 -0.09112 -0.00027 external pressure = 3.83 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 4570.19 direct lattice vectors reciprocal lattice vectors 18.627300000 0.000000000 0.000000000 0.053684646 -0.030994845 -0.021916665 9.313650000 16.131715004 0.000000000 0.000000000 0.061989689 -0.021916665 9.313650000 5.377238335 15.209126762 0.000000000 0.000000000 0.065749994 length of vectors 18.627300000 18.627300000 18.627300000 0.065749994 0.065749994 0.065749994 FORCES acting on ions: Electron-Ion Ewald-Force Non-Local-Force ----------------------------------------------------------------------------------------------- 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1114.87330874 eV energy without entropy= -1114.87330874 energy(sigma->0) = -1114.87330874 d Force = 0.3892096E-02[ 0.297E-02, 0.481E-02] d Energy = 0.3898058E-02-0.596E-05 d Force = 0.2734242E+01[ 0.273E+01, 0.274E+01] d Ewald = 0.2734239E+01 0.303E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.5040: real time 0.5046 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 11.03455 0.00277 -0.00078 0.00277 11.14891 -0.25991 -0.00078 -0.25991 10.60025 FORCES: max atom, RMS 0.120102 0.049382 FORCE total and by dimension 0.616780 0.118291 Stress total and by dimension 18.935676 11.148914 OPT: Flag T OPT: CG Step OPT: CG step OPT: CG curvature 73.507041 OPT: CG step_size 0.008090 -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.1000: real time 0.1029 FEWALD executed in parallel FEWALD: cpu time 0.0080: real time 0.0050 GENKIN: cpu time 0.0080: real time 0.0075 ORTHCH: cpu time 0.6080: real time 0.6076 CHARGE: cpu time 0.3640: real time 0.3656 LOOP+: cpu time 225.8021: real time 226.0741 ----------------------------------------- Iteration 3( 1) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4780 SETDIJ: cpu time 0.0240: real time 0.0255 TRIAL : cpu time 3.9442: real time 3.9474 CORREC: cpu time 1.6201: real time 1.6219 CHARGE: cpu time 0.3640: real time 0.3627 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4487 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.2084945E-01 (-0.1767465E-01) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1225794 magnetization -2.5503725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31711.40794884 -Hartree energ DENC = -75355.02551086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.93139742 PAW double counting = 69538.11664494 -70987.17500958 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.95518653 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.35519868 eV energy without entropy = -1105.35519868 energy(sigma->0) = -1105.35519868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 2) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4759 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9562: real time 3.9598 CORREC: cpu time 1.6241: real time 1.6232 CHARGE: cpu time 0.3640: real time 0.3646 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4551 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1768392E-01 (-0.3708810E-02) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1388990 magnetization -2.5503950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31711.40794884 -Hartree energ DENC = -75354.30865795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2952.09487059 PAW double counting = 69537.92866037 -70986.58955578 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7857.25066576 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37288261 eV energy without entropy = -1105.37288261 energy(sigma->0) = -1105.37288261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 3) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4755 SETDIJ: cpu time 0.0240: real time 0.0255 TRIAL : cpu time 3.9562: real time 3.9576 CORREC: cpu time 1.6201: real time 1.6200 CHARGE: cpu time 0.3640: real time 0.3647 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4503 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3709016E-02 (-0.1118492E-02) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1156682 magnetization -2.5502914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31711.40794884 -Hartree energ DENC = -75355.18509078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2952.05785741 PAW double counting = 69539.88100077 -70989.63725265 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.24557230 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37659162 eV energy without entropy = -1105.37659162 energy(sigma->0) = -1105.37659162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 4) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4717 SETDIJ: cpu time 0.0240: real time 0.0256 TRIAL : cpu time 3.9522: real time 3.9547 CORREC: cpu time 1.6161: real time 1.6172 CHARGE: cpu time 0.3640: real time 0.3633 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4436 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1118608E-02 (-0.4469635E-03) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1208726 magnetization -2.5503343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31711.40794884 -Hartree energ DENC = -75352.52296600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.92786872 PAW double counting = 69539.48398618 -70988.38093587 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7858.63812919 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37771023 eV energy without entropy = -1105.37771023 energy(sigma->0) = -1105.37771023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 5) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4725 SETDIJ: cpu time 0.0280: real time 0.0253 TRIAL : cpu time 3.9442: real time 3.9510 CORREC: cpu time 1.6441: real time 1.6451 CHARGE: cpu time 0.3640: real time 0.3631 -------------------------------------------- LOOP: cpu time 6.4524: real time 6.4698 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4456360E-03 (-0.1023463E-03) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1204443 magnetization -2.5501491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31711.40794884 -Hartree energ DENC = -75354.67876964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2952.00737516 PAW double counting = 69541.54605711 -70990.60462071 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.40066371 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37815587 eV energy without entropy = -1105.37815587 energy(sigma->0) = -1105.37815587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 6) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4747 SETDIJ: cpu time 0.0280: real time 0.0249 TRIAL : cpu time 3.9442: real time 3.9520 CORREC: cpu time 1.6281: real time 1.6293 CHARGE: cpu time 0.3600: real time 0.3606 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4503 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1027294E-03 (-0.3895517E-04) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1211807 magnetization -2.5502923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31711.40794884 -Hartree energ DENC = -75354.36865876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.99888579 PAW double counting = 69541.62407878 -70990.63256836 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.75246198 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37825860 eV energy without entropy = -1105.37825860 energy(sigma->0) = -1105.37825860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 7) --------------------------------------- POTLOK: cpu time 0.4880: real time 0.4866 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9482: real time 3.9508 CORREC: cpu time 1.6161: real time 1.6197 CHARGE: cpu time 0.3680: real time 0.3652 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4576 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3863855E-04 (-0.3318326E-04) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1214852 magnetization -2.5501964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31711.40794884 -Hartree energ DENC = -75354.27318371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.99510159 PAW double counting = 69541.71419806 -70990.75043128 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.81644782 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37829724 eV energy without entropy = -1105.37829724 energy(sigma->0) = -1105.37829724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 8) --------------------------------------- POTLOK: cpu time 0.4880: real time 0.4878 SETDIJ: cpu time 0.0240: real time 0.0250 TRIAL : cpu time 3.9442: real time 3.9475 CORREC: cpu time 1.6201: real time 1.6218 CHARGE: cpu time 0.3640: real time 0.3639 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4533 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3330667E-04 (-0.1021696E-04) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1204550 magnetization -2.5502445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31711.40794884 -Hartree energ DENC = -75354.22672673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.99125626 PAW double counting = 69541.94083663 -70990.99530788 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.84085476 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37833054 eV energy without entropy = -1105.37833054 energy(sigma->0) = -1105.37833054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 9) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4736 SETDIJ: cpu time 0.0240: real time 0.0251 TRIAL : cpu time 3.9442: real time 3.9492 CORREC: cpu time 1.6201: real time 1.6182 CHARGE: cpu time 0.3640: real time 0.3639 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4386 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1021664E-04 (-0.8525641E-05) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1216101 magnetization -2.5502016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31711.40794884 -Hartree energ DENC = -75354.18210131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.99056277 PAW double counting = 69542.01181598 -70991.01185815 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.93922599 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37834076 eV energy without entropy = -1105.37834076 energy(sigma->0) = -1105.37834076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 10) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4746 SETDIJ: cpu time 0.0240: real time 0.0255 TRIAL : cpu time 3.9482: real time 3.9542 CORREC: cpu time 1.6281: real time 1.6266 CHARGE: cpu time 0.3640: real time 0.3632 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4541 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8544928E-05 (-0.3529233E-05) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1211845 magnetization -2.5502183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31711.40794884 -Hartree energ DENC = -75354.41198539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.99957339 PAW double counting = 69542.19616290 -70991.23791673 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.67664941 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37834930 eV energy without entropy = -1105.37834930 energy(sigma->0) = -1105.37834930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 11) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4755 SETDIJ: cpu time 0.0240: real time 0.0255 TRIAL : cpu time 3.9442: real time 3.9462 CORREC: cpu time 1.6281: real time 1.6297 CHARGE: cpu time 0.3640: real time 0.3627 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4467 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3595895E-05 (-0.1084758E-05) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1211797 magnetization -2.5501940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31711.40794884 -Hartree energ DENC = -75354.28354453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.99388996 PAW double counting = 69542.07808740 -70991.10838234 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.81086933 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37835290 eV energy without entropy = -1105.37835290 energy(sigma->0) = -1105.37835290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 12) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4739 SETDIJ: cpu time 0.0280: real time 0.0256 TRIAL : cpu time 3.9482: real time 3.9525 CORREC: cpu time 1.6281: real time 1.6312 CHARGE: cpu time 0.3600: real time 0.3637 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4546 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1082561E-05 (-0.1028766E-05) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1212791 magnetization -2.5502107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31711.40794884 -Hartree energ DENC = -75354.26628633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.99296509 PAW double counting = 69542.03460821 -70991.06700115 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.82510573 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37835398 eV energy without entropy = -1105.37835398 energy(sigma->0) = -1105.37835398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 3( 13) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4740 SETDIJ: cpu time 0.0280: real time 0.0256 TRIAL : cpu time 3.9522: real time 3.9583 CORREC: cpu time 1.6241: real time 1.6246 CHARGE: cpu time 0.3640: real time 0.3637 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4536 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.9822252E-06 (-0.2570346E-06) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1211702 magnetization -2.5502011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31711.40794884 -Hartree energ DENC = -75354.29548772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.99419870 PAW double counting = 69541.98651892 -70991.02312541 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.79292539 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37835496 eV energy without entropy = -1105.37835496 energy(sigma->0) = -1105.37835496 -------------------------------------------------------------------------------------------------------- average scaling for gradient 0.8263 average (electrostatic) potential at core the test charge radii are 0.9430 0.5201 0.6991 0.7215 (the norm of the test charge is 1.0000) 1 -74.4054 2 -74.3312 3 -74.4058 4 -74.3288 5 -74.3287 6 -74.4064 7 -74.3315 8 -74.4053 9 -74.3275 10 -74.3243 11 -74.3306 12 -74.3307 13 -40.2408 14 -40.2387 15 -40.2408 16 -40.2393 17 -40.2386 18 -40.2418 19 -40.2409 20 -40.2410 21 -40.2403 22 -40.2393 23 -40.2385 24 -40.2409 25 -40.2388 26 -40.2387 27 -40.2380 28 -40.2403 29 -40.2385 30 -40.2388 31 -40.2381 32 -40.2409 33 -40.2391 34 -40.2391 35 -40.2385 36 -40.2417 37 -57.4862 38 -57.4840 39 -57.5103 40 -57.5104 41 -57.5100 42 -57.5100 43 -57.5106 44 -57.5122 45 -57.5106 46 -57.5103 47 -57.4856 48 -57.4840 49 -57.4863 50 -57.4856 51 -57.5118 52 -57.5104 53 -57.4863 54 -57.4861 55 -57.5107 56 -57.5118 57 -57.5106 58 -57.5121 59 -57.5116 60 -57.5116 61 -59.9574 62 -59.9568 63 -59.9636 64 -59.9654 65 -59.9568 66 -59.9568 67 -59.9564 68 -59.9564 69 -59.9642 70 -59.9653 71 -59.9570 72 -59.9574 73 -59.9562 74 -59.9568 75 -59.9633 76 -59.9644 77 -59.9570 78 -59.9562 79 -59.9631 80 -59.9636 81 -59.9552 82 -59.9552 83 -59.9568 84 -59.9569 85 -57.3231 86 -57.3211 87 -57.3211 88 -57.3214 89 -57.3214 90 -57.3209 91 -57.3215 92 -57.3236 93 -57.3215 94 -57.3215 95 -57.3228 96 -57.3209 97 -57.3229 98 -57.3228 99 -57.3226 100 -57.3214 101 -57.3229 102 -57.3232 103 -57.3215 104 -57.3230 105 -57.3215 106 -57.3235 107 -57.3226 108 -57.3229 109 -78.8324 110 -78.8305 111 -78.8376 112 -78.8406 113 -78.8301 114 -78.8309 115 -78.8303 116 -78.8307 117 -78.8396 118 -78.8397 119 -78.8315 120 -78.8311 121 -78.8303 122 -78.8306 123 -78.8379 124 -78.8391 125 -78.8307 126 -78.8303 127 -78.8370 128 -78.8383 129 -78.8286 130 -78.8296 131 -78.8310 132 -78.8310 133 -78.8304 134 -78.8308 135 -78.8393 136 -78.8371 137 -78.8304 138 -78.8313 139 -78.8286 140 -78.8296 141 -78.8377 142 -78.8377 143 -78.8313 144 -78.8303 145 -78.8311 146 -78.8308 147 -78.8398 148 -78.8385 149 -78.8305 150 -78.8323 151 -78.8403 152 -78.8382 153 -78.8303 154 -78.8307 155 -78.8313 156 -78.8314 E-fermi : -3.1084 XC(G=0): -4.0876 alpha+bet : -2.9267 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4399 1.00000 2 -25.4355 1.00000 3 -25.4345 1.00000 4 -25.4332 1.00000 5 -25.3767 1.00000 6 -25.3737 1.00000 7 -25.2623 1.00000 8 -25.2578 1.00000 9 -25.2564 1.00000 10 -25.2547 1.00000 11 -25.2439 1.00000 12 -25.2421 1.00000 13 -25.2394 1.00000 14 -25.2375 1.00000 15 -25.1970 1.00000 16 -25.1937 1.00000 17 -25.1808 1.00000 18 -25.1772 1.00000 19 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0.002109 0.006998 10.69169 12.54385 7.47251 -0.012085 0.030790 -0.041914 26.56292 11.22647 9.33562 0.011865 -0.029167 0.043755 17.48636 14.20541 0.32561 -0.050806 0.006408 -0.010464 19.76818 5.04215 13.28445 0.051907 -0.007334 0.009032 ----------------------------------------------------------------------------------- total drift: -0.000663 -0.001268 -0.000692 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1114.87577189 eV energy without entropy= -1114.87577189 energy(sigma->0) = -1114.87577189 d Force = 0.2428286E-02[ 0.460E-04, 0.481E-02] d Energy = 0.2463145E-02-0.349E-04 d Force = 0.4413137E+01[ 0.441E+01, 0.442E+01] d Ewald = 0.4413137E+01 0.566E-06 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.5560: real time 0.5573 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 11.49293 0.00668 -0.00056 0.00668 11.68632 -0.39040 -0.00056 -0.39040 10.83287 FORCES: max atom, RMS 0.089643 0.034180 FORCE total and by dimension 0.426907 0.089489 Stress total and by dimension 19.654860 11.686318 OPT: Flag T OPT: CG Step OPT: CG fdstep OPT: CG gam 0.190945 -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.1040: real time 0.1024 FEWALD executed in parallel FEWALD: cpu time 0.0040: real time 0.0049 GENKIN: cpu time 0.0080: real time 0.0075 ORTHCH: cpu time 0.6240: real time 0.6257 CHARGE: cpu time 0.3640: real time 0.3628 LOOP+: cpu time 96.7380: real time 97.4448 ----------------------------------------- Iteration 4( 1) --------------------------------------- POTLOK: cpu time 0.4840: real time 0.4821 SETDIJ: cpu time 0.0240: real time 0.0252 TRIAL : cpu time 3.9562: real time 3.9604 CORREC: cpu time 1.6241: real time 1.6257 CHARGE: cpu time 0.3640: real time 0.3631 -------------------------------------------- LOOP: cpu time 6.4644: real time 6.4698 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1270395E-01 (-0.1042226E-01) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1088079 magnetization -2.5501233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31695.84057598 -Hartree energ DENC = -75346.44219640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.95538433 PAW double counting = 69534.70009120 -70983.64061225 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7849.12340999 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.36565004 eV energy without entropy = -1105.36565004 energy(sigma->0) = -1105.36565004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 2) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4733 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9482: real time 3.9519 CORREC: cpu time 1.6201: real time 1.6201 CHARGE: cpu time 0.3640: real time 0.3661 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4438 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1042890E-01 (-0.3445364E-02) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1159484 magnetization -2.5501519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31695.84057598 -Hartree energ DENC = -75334.55948746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.79956172 PAW double counting = 69526.34817180 -70975.32140554 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7860.82801252 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37607894 eV energy without entropy = -1105.37607894 energy(sigma->0) = -1105.37607894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 3) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4733 SETDIJ: cpu time 0.0240: real time 0.0262 TRIAL : cpu time 3.9562: real time 3.9600 CORREC: cpu time 1.6201: real time 1.6196 CHARGE: cpu time 0.3640: real time 0.3641 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4504 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3446339E-02 (-0.5766955E-03) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1185974 magnetization -2.5503048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31695.84057598 -Hartree energ DENC = -75338.53411374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.91701193 PAW double counting = 69526.34289832 -70975.30744142 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.98297344 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37952528 eV energy without entropy = -1105.37952528 energy(sigma->0) = -1105.37952528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 4) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4741 SETDIJ: cpu time 0.0240: real time 0.0254 TRIAL : cpu time 3.9522: real time 3.9561 CORREC: cpu time 1.6481: real time 1.6481 CHARGE: cpu time 0.3640: real time 0.3643 -------------------------------------------- LOOP: cpu time 6.4644: real time 6.4754 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5768223E-03 (-0.1319760E-03) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1159525 magnetization -2.5501520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31695.84057598 -Hartree energ DENC = -75339.62962291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.92086120 PAW double counting = 69525.47601022 -70974.55473938 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.77770430 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38010210 eV energy without entropy = -1105.38010210 energy(sigma->0) = -1105.38010210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 5) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4787 SETDIJ: cpu time 0.0280: real time 0.0254 TRIAL : cpu time 3.9402: real time 3.9435 CORREC: cpu time 1.6201: real time 1.6242 CHARGE: cpu time 0.3640: real time 0.3640 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4435 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1314510E-03 (-0.6867564E-04) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1158242 magnetization -2.5502915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31695.84057598 -Hartree energ DENC = -75339.28593799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.90027494 PAW double counting = 69524.65082559 -70973.62237310 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.20811606 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38023355 eV energy without entropy = -1105.38023355 energy(sigma->0) = -1105.38023355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 6) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4818 SETDIJ: cpu time 0.0280: real time 0.0259 TRIAL : cpu time 3.9482: real time 3.9546 CORREC: cpu time 1.6441: real time 1.6449 CHARGE: cpu time 0.3640: real time 0.3634 -------------------------------------------- LOOP: cpu time 6.4684: real time 6.4780 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6865829E-04 (-0.1966040E-04) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1170271 magnetization -2.5501789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31695.84057598 -Hartree energ DENC = -75339.09170450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.89153312 PAW double counting = 69523.91487297 -70972.89035083 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.38974604 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38030221 eV energy without entropy = -1105.38030221 energy(sigma->0) = -1105.38030221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 7) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4761 SETDIJ: cpu time 0.0280: real time 0.0256 TRIAL : cpu time 3.9482: real time 3.9525 CORREC: cpu time 1.6241: real time 1.6237 CHARGE: cpu time 0.3600: real time 0.3631 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4491 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1968551E-04 (-0.1121041E-04) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1162655 magnetization -2.5502694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31695.84057598 -Hartree energ DENC = -75339.27049258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.89800411 PAW double counting = 69523.82845857 -70972.85733835 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.16404671 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38032190 eV energy without entropy = -1105.38032190 energy(sigma->0) = -1105.38032190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 8) --------------------------------------- POTLOK: cpu time 0.4920: real time 0.4919 SETDIJ: cpu time 0.0240: real time 0.0250 TRIAL : cpu time 3.9522: real time 3.9550 CORREC: cpu time 1.6321: real time 1.6329 CHARGE: cpu time 0.3600: real time 0.3631 -------------------------------------------- LOOP: cpu time 6.4644: real time 6.4749 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1122615E-04 (-0.4099233E-05) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1163065 magnetization -2.5502581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31695.84057598 -Hartree energ DENC = -75339.20720346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.89611641 PAW double counting = 69523.73340065 -70972.72802903 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.25971077 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38033312 eV energy without entropy = -1105.38033312 energy(sigma->0) = -1105.38033312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 9) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4736 SETDIJ: cpu time 0.0280: real time 0.0258 TRIAL : cpu time 3.9482: real time 3.9521 CORREC: cpu time 1.6441: real time 1.6470 CHARGE: cpu time 0.3640: real time 0.3651 -------------------------------------------- LOOP: cpu time 6.4604: real time 6.4707 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4184199E-05 (-0.9115075E-06) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1164195 magnetization -2.5502698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31695.84057598 -Hartree energ DENC = -75339.18227611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.89553404 PAW double counting = 69523.79163189 -70972.78809947 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.28222073 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38033731 eV energy without entropy = -1105.38033731 energy(sigma->0) = -1105.38033731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 4( 10) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4765 SETDIJ: cpu time 0.0240: real time 0.0257 TRIAL : cpu time 3.9842: real time 3.9882 CORREC: cpu time 1.6321: real time 1.6321 CHARGE: cpu time 0.3640: real time 0.3646 -------------------------------------------- LOOP: cpu time 6.4844: real time 6.4944 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8908683E-06 (-0.8320207E-06) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1164292 magnetization -2.5502653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31695.84057598 -Hartree energ DENC = -75339.19455144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.89591185 PAW double counting = 69523.83073455 -70972.83077055 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7856.26675568 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38033820 eV energy without entropy = -1105.38033820 energy(sigma->0) = -1105.38033820 -------------------------------------------------------------------------------------------------------- average scaling for gradient 0.8348 average (electrostatic) potential at core the test charge radii are 0.9430 0.5201 0.6991 0.7215 (the norm of the test charge is 1.0000) 1 -74.4048 2 -74.3307 3 -74.4055 4 -74.3278 5 -74.3281 6 -74.4057 7 -74.3310 8 -74.4050 9 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-.336E+03 0.155E+02 0.137E+02 0.390E+02 -.298E+02 -.491E+03 -.123E+03 0.579E+02 0.525E+03 0.123E+03 -.281E+02 -.339E+02 0.697E-01 0.183E+03 0.403E+03 0.248E+03 -.203E+03 -.442E+03 -.241E+03 0.196E+02 0.387E+02 -.698E+01 -.183E+03 0.368E+03 0.297E+03 0.203E+03 -.375E+03 -.336E+03 -.196E+02 0.653E+01 0.390E+02 0.295E+02 -.280E+03 -.422E+03 -.575E+02 0.291E+03 0.454E+03 0.280E+02 -.114E+02 -.321E+02 -.228E+03 -.343E+03 0.297E+03 0.223E+03 0.363E+03 -.336E+03 0.431E+01 -.201E+02 0.389E+02 0.228E+03 0.166E+03 -.422E+03 -.223E+03 -.196E+03 0.454E+03 -.432E+01 0.299E+02 -.319E+02 0.440E+03 0.220E+03 -.123E+03 -.484E+03 -.212E+03 0.123E+03 0.434E+02 -.737E+01 0.711E-01 -.440E+03 -.429E+02 0.248E+03 0.484E+03 0.453E+02 -.241E+03 -.434E+02 -.239E+01 -.699E+01 ----------------------------------------------------------------------------------------------- 0.129E-01 -.214E-01 0.954E-02 0.119E-11 0.576E-12 0.171E-12 -.136E-01 0.222E-01 -.904E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 23.89645 18.46681 6.60461 0.004697 -0.002246 -0.007410 14.58388 14.50551 15.20913 0.039789 0.068278 0.000218 22.67173 19.17389 8.60457 -0.004511 0.002496 0.006589 13.35707 12.38067 15.20911 -0.040621 -0.069575 -0.000160 23.89749 12.38072 15.20910 0.040089 -0.069546 -0.000298 13.35816 18.46681 6.60466 -0.004748 -0.002268 -0.007327 22.67072 14.50554 15.20912 -0.039404 0.068144 0.000354 5.26926 3.04220 8.60462 0.004758 0.002624 0.007225 19.85414 5.37725 15.20912 0.081267 0.000374 -0.000050 9.31365 10.04616 8.60627 -0.000029 -0.046552 0.066863 26.71422 21.50893 15.20911 -0.078998 -0.000259 0.000215 9.31365 11.46270 6.60293 -0.000032 0.045067 -0.064176 25.17848 14.53677 7.64136 0.001272 0.001019 -0.002600 20.78094 11.99787 0.46027 0.002738 0.001663 -0.000359 16.47363 4.43324 11.15832 -0.002039 -0.000260 0.001200 12.07614 12.04997 11.15826 -0.001013 -0.001853 0.001247 18.62729 8.26767 0.46025 -0.000088 -0.002850 -0.000404 18.62731 3.18981 7.64133 0.000100 -0.001464 -0.001313 23.02479 15.78021 11.15831 -0.001349 0.002696 0.001644 14.22981 15.78021 11.15833 0.001320 0.002607 0.001624 20.78095 4.43325 11.15833 0.001314 -0.000299 0.000948 25.17846 12.04998 11.15828 0.001005 -0.001844 0.001242 16.47366 11.99788 0.46026 -0.002649 0.001539 -0.000339 12.07612 14.53678 7.64136 -0.001270 0.001036 -0.002546 12.07610 6.97217 7.56773 -0.001093 -0.000546 0.001640 16.47367 9.51106 14.74883 -0.002759 -0.001508 0.000356 25.17847 9.45895 4.05083 0.000930 0.001697 -0.001102 20.78094 17.07568 4.05080 0.001222 0.000391 -0.000774 20.78094 9.51108 14.74882 0.002530 -0.001392 0.000324 25.17850 6.97218 7.56774 0.001068 -0.000525 0.001578 12.07613 9.45896 4.05083 -0.000947 0.001705 -0.001065 16.47363 17.07568 4.05080 -0.001888 0.000346 -0.000975 23.02483 5.72874 4.05080 -0.000504 -0.001534 -0.000919 14.22977 5.72875 4.05079 0.000513 -0.001521 -0.000972 18.62729 13.24128 14.74883 0.000034 0.003121 0.000388 18.62731 18.31914 7.56779 0.000103 0.001617 0.001693 17.42011 17.69894 5.88868 -0.003738 0.003051 0.000551 24.03780 6.23681 5.88858 0.001623 -0.003769 0.000531 13.21702 7.63077 3.91705 0.007073 0.005323 -0.022428 19.83467 11.45157 14.72370 0.019618 0.011569 -0.000372 12.00958 8.32788 5.88879 -0.013240 0.016935 0.010775 25.24502 8.32788 5.88878 0.013258 0.016932 0.010893 18.62731 9.36032 14.72370 -0.000162 -0.022367 -0.000343 18.62733 17.00173 3.91705 -0.000236 -0.009434 -0.023255 17.41993 11.45156 14.72371 -0.019422 0.011356 -0.000418 24.03757 7.63076 3.91705 -0.006941 0.005317 -0.022377 19.83452 17.69893 5.88866 0.004006 0.003164 0.000909 13.21681 6.23680 5.88857 -0.001729 -0.003765 0.000523 13.21684 15.27211 9.32057 -0.001408 0.003786 -0.000093 19.83452 3.81001 9.32048 0.004279 -0.002839 -0.000594 24.03756 13.87816 11.29206 -0.007313 -0.004908 0.022645 17.41991 10.05741 0.48537 -0.019776 -0.011258 0.000407 24.03775 15.27210 9.32056 0.001389 0.003564 -0.000067 17.42010 3.81001 9.32046 -0.003925 -0.002597 -0.000112 19.83466 10.05739 0.48536 0.019554 -0.010944 0.000448 13.21703 13.87815 11.29206 0.007323 -0.004844 0.022621 18.62729 12.14863 0.48537 -0.000031 0.022513 0.000360 18.62733 4.50720 11.29209 -0.000220 0.009442 0.023411 12.00961 13.18105 9.32034 -0.013283 -0.016846 -0.010968 25.24498 13.18104 9.32034 0.013315 -0.016820 -0.011060 23.69238 13.67883 12.72758 -0.001815 -0.000539 -0.001814 16.13273 9.31427 0.38269 0.001006 0.000957 0.002111 21.11973 3.46600 8.65523 -0.000017 -0.001319 0.000278 13.56152 16.55726 8.65518 -0.001559 -0.001004 0.001157 18.62734 13.63494 0.38268 -0.000267 -0.001631 0.002175 18.62733 4.90580 12.72762 -0.000833 0.002194 -0.001532 26.18696 12.23854 8.65400 -0.002683 0.000018 -0.000466 11.06764 12.23853 8.65399 0.002786 0.000061 -0.000430 16.13486 3.46600 8.65520 0.000002 -0.001099 0.000754 23.69309 16.55725 8.65515 0.001695 -0.001023 0.001125 21.12185 9.31424 0.38268 -0.001181 0.001091 0.002100 13.56220 13.67879 12.72758 0.001889 -0.000522 -0.001662 13.56218 7.83014 2.48151 0.001330 0.001489 0.001578 21.12184 12.19473 14.82639 -0.001319 -0.000494 -0.002147 23.69318 4.95177 6.55401 0.001446 0.000082 -0.001124 16.13492 18.04298 6.55400 -0.000364 0.000898 -0.000903 16.13274 12.19469 14.82641 0.001506 -0.000538 -0.002109 23.69240 7.83012 2.48152 -0.001326 0.001557 0.001473 13.56143 4.95176 6.55397 -0.001334 0.000224 -0.001162 21.11968 18.04296 6.55397 0.000200 0.001066 -0.000495 26.18698 9.27036 6.55519 -0.002618 0.000662 -0.000192 11.06761 9.27035 6.55519 0.002629 0.000751 -0.000133 18.62732 7.87400 14.82641 -0.000294 0.001766 -0.002141 18.62734 16.60313 2.48151 -0.000842 -0.002159 0.001570 18.62733 17.93075 6.55167 -0.000011 -0.000882 -0.009336 23.63020 6.46658 4.57261 0.007479 0.010570 -0.001379 13.62440 6.46659 4.57259 -0.007502 0.010526 -0.001385 18.62729 12.15403 14.72134 0.000069 -0.013288 0.000991 12.41242 8.56585 4.57254 0.003469 -0.012567 0.006371 24.84215 7.16632 6.55171 0.001620 0.007283 -0.011045 19.83935 10.05471 14.72134 -0.011371 0.006516 0.000989 17.41531 17.23103 4.57260 0.014031 0.001513 -0.000676 17.41523 10.05469 14.72135 0.011568 0.006522 0.000954 24.84217 8.56584 4.57254 -0.003486 -0.012588 0.006293 19.83926 17.23104 4.57262 -0.013806 0.001565 -0.000524 12.41245 7.16631 6.55170 -0.001584 0.007206 -0.011106 12.41246 14.34263 8.65736 -0.001886 -0.007472 0.010755 19.83926 4.27790 10.63653 -0.013887 -0.001616 0.000247 24.84214 12.94309 10.63658 -0.003201 0.012288 -0.006432 17.41525 11.45426 0.48773 0.011434 -0.006712 -0.000956 23.63013 15.04238 10.63656 0.007776 -0.010934 0.001198 18.62733 3.57819 8.65748 0.000006 0.000702 0.008733 18.62728 9.35492 0.48772 0.000027 0.012949 -0.000936 13.62447 15.04238 10.63657 -0.007822 -0.010940 0.001313 19.83937 11.45426 0.48773 -0.011600 -0.006795 -0.000991 17.41531 4.27790 10.63655 0.014208 -0.001644 0.000232 12.41245 12.94309 10.63657 0.003189 0.012351 -0.006529 24.84214 14.34262 8.65736 0.001917 -0.007444 0.010810 24.14515 12.62223 13.28442 0.018308 -0.020110 0.008033 15.06798 10.01762 0.32550 -0.018130 0.019660 -0.008240 22.18724 3.64605 9.33547 0.002364 0.000594 0.002381 13.11004 16.73278 7.47198 -0.001575 -0.000584 -0.003334 19.76875 14.20534 0.32550 0.026340 0.005760 -0.007997 17.48580 5.04199 13.28443 -0.026754 -0.005943 0.008862 26.56298 12.54429 7.47215 0.010339 0.015319 -0.022336 10.69165 11.22626 9.33614 -0.009943 -0.015053 0.022120 16.20856 2.98721 7.47196 0.001202 -0.001317 -0.002833 23.00342 17.39162 9.33546 -0.001985 0.001388 0.002648 21.04511 8.04051 0.32548 -0.008278 -0.025738 -0.008446 14.25092 14.59924 13.28443 0.008632 0.025783 0.008639 14.25085 6.90976 1.92467 0.008652 -0.025978 -0.008677 21.04509 13.46851 14.88358 -0.007949 0.025494 0.008224 23.00348 4.11731 5.87377 -0.001972 -0.001252 -0.002197 16.20863 18.52176 7.73726 0.001136 0.000632 0.002934 15.06803 11.49140 14.88359 -0.018507 -0.020068 0.007814 24.14520 8.88680 1.92467 0.018453 0.019854 -0.008409 13.10997 4.77616 7.73723 -0.001146 0.000598 0.002823 22.18719 17.86289 5.87375 0.002476 -0.001143 -0.001998 26.56296 8.96466 7.73695 0.009999 -0.015084 0.022265 10.69160 10.28271 5.87295 -0.010190 0.015438 -0.021757 19.76877 7.30361 14.88360 0.026223 -0.005523 0.008207 17.48582 16.46692 1.92468 -0.026821 0.005537 -0.008701 13.10939 8.88683 1.92467 -0.018231 0.019826 -0.008256 22.18657 11.49143 14.88358 0.018327 -0.019884 0.007977 15.06741 17.86292 5.87378 -0.002867 -0.001305 -0.002452 24.14464 4.77617 7.73726 0.001429 0.000467 0.002676 17.48584 7.30359 14.88359 -0.026364 -0.006273 0.008131 19.76874 16.46694 1.92471 0.026769 0.005846 -0.008337 10.69163 8.96465 7.73694 -0.009936 -0.015065 0.022227 26.56299 10.28273 5.87296 0.010192 0.015422 -0.021838 21.04601 18.52174 7.73727 -0.001007 0.000624 0.003001 14.25114 4.11731 5.87373 0.002174 -0.001174 -0.001976 16.20950 13.46847 14.88360 0.008078 0.025595 0.008266 23.00372 6.90975 1.92468 -0.008941 -0.025977 -0.008746 23.00368 14.59929 13.28442 -0.008411 0.025859 0.008597 16.20945 8.04054 0.32550 0.008144 -0.025831 -0.008411 14.25121 17.39163 9.33547 0.002244 0.001259 0.002511 21.04606 2.98719 7.47196 -0.001108 -0.001290 -0.002959 22.18658 10.01757 0.32550 0.018414 0.019819 -0.008091 13.10943 12.62218 13.28441 -0.018459 -0.019971 0.008145 24.14460 16.73278 7.47196 0.001722 -0.000445 -0.003140 15.06737 3.64605 9.33545 -0.002748 0.000581 0.002762 10.69163 12.54428 7.47214 -0.010324 0.015448 -0.022353 26.56297 11.22627 9.33615 0.009877 -0.015028 0.022079 17.48582 14.20534 0.32549 -0.026085 0.006079 -0.008299 19.76873 5.04201 13.28441 0.026740 -0.005380 0.008309 ----------------------------------------------------------------------------------- total drift: -0.000697 0.000772 0.000494 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1114.87743676 eV energy without entropy= -1114.87743676 energy(sigma->0) = -1114.87743676 d Force = 0.1656231E-02[ 0.135E-02, 0.196E-02] d Energy = 0.1664875E-02-0.864E-05 d Force = 0.1556737E+02[ 0.156E+02, 0.156E+02] d Ewald = 0.1556737E+02 0.815E-06 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.5040: real time 0.5054 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 11.07285 0.00423 -0.00026 0.00423 11.19666 -0.32590 -0.00026 -0.32590 10.54179 FORCES: max atom, RMS 0.081473 0.024165 FORCE total and by dimension 0.301822 0.081267 Stress total and by dimension 18.955608 11.196663 OPT: Flag T OPT: CG Step OPT: CG step OPT: CG curvature 24.496924 OPT: CG step_size 0.011022 -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.1080: real time 0.1079 FEWALD executed in parallel FEWALD: cpu time 0.0080: real time 0.0062 GENKIN: cpu time 0.0080: real time 0.0075 ORTHCH: cpu time 0.6600: real time 0.6629 CHARGE: cpu time 0.3640: real time 0.3637 LOOP+: cpu time 78.2449: real time 78.3678 ----------------------------------------- Iteration 5( 1) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4800 SETDIJ: cpu time 0.0280: real time 0.0253 TRIAL : cpu time 3.9442: real time 3.9464 CORREC: cpu time 1.6321: real time 1.6367 CHARGE: cpu time 0.3640: real time 0.3628 -------------------------------------------- LOOP: cpu time 6.4604: real time 6.4644 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.6908734E-01 (-0.5073392E-01) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.0912850 magnetization -2.5500724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31661.54070410 -Hartree energ DENC = -75321.83130107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.80702552 PAW double counting = 69509.73220848 -70958.50608672 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7839.39831736 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.31124996 eV energy without entropy = -1105.31124996 energy(sigma->0) = -1105.31124996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 2) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4736 SETDIJ: cpu time 0.0240: real time 0.0258 TRIAL : cpu time 3.9682: real time 3.9719 CORREC: cpu time 1.6281: real time 1.6288 CHARGE: cpu time 0.3600: real time 0.3613 -------------------------------------------- LOOP: cpu time 6.4564: real time 6.4691 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5074150E-01 (-0.1667610E-01) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.0984679 magnetization -2.5502043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31661.54070410 -Hartree energ DENC = -75295.93653342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.47553790 PAW double counting = 69490.24605781 -70939.21859115 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7864.81368378 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.36199146 eV energy without entropy = -1105.36199146 energy(sigma->0) = -1105.36199146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 3) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4746 SETDIJ: cpu time 0.0280: real time 0.0257 TRIAL : cpu time 3.9642: real time 3.9704 CORREC: cpu time 1.6201: real time 1.6211 CHARGE: cpu time 0.3640: real time 0.3635 -------------------------------------------- LOOP: cpu time 6.4524: real time 6.4629 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1667928E-01 (-0.2636433E-02) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1208687 magnetization -2.5503019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31661.54070410 -Hartree energ DENC = -75303.56600111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.69484566 PAW double counting = 69489.34005582 -70937.90992628 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7857.82286601 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37867074 eV energy without entropy = -1105.37867074 energy(sigma->0) = -1105.37867074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 4) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4708 SETDIJ: cpu time 0.0280: real time 0.0256 TRIAL : cpu time 3.9642: real time 3.9691 CORREC: cpu time 1.6321: real time 1.6342 CHARGE: cpu time 0.3640: real time 0.3650 -------------------------------------------- LOOP: cpu time 6.4604: real time 6.4774 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2636244E-02 (-0.9000135E-03) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1030193 magnetization -2.5502422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31661.54070410 -Hartree energ DENC = -75308.07740521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.78459905 PAW double counting = 69488.88836449 -70938.42868607 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7852.43340043 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38130699 eV energy without entropy = -1105.38130699 energy(sigma->0) = -1105.38130699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 5) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4758 SETDIJ: cpu time 0.0240: real time 0.0261 TRIAL : cpu time 3.9442: real time 3.9465 CORREC: cpu time 1.6241: real time 1.6257 CHARGE: cpu time 0.3640: real time 0.3632 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4445 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8980533E-03 (-0.3424330E-03) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1055026 magnetization -2.5504536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31661.54070410 -Hartree energ DENC = -75305.91679641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.68042628 PAW double counting = 69485.95725369 -70934.73656788 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.25174191 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38220504 eV energy without entropy = -1105.38220504 energy(sigma->0) = -1105.38220504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 6) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4719 SETDIJ: cpu time 0.0240: real time 0.0249 TRIAL : cpu time 3.9602: real time 3.9609 CORREC: cpu time 1.6161: real time 1.6211 CHARGE: cpu time 0.3600: real time 0.3635 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4643 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3424450E-03 (-0.9154009E-04) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1064032 magnetization -2.5501698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31661.54070410 -Hartree energ DENC = -75305.80003698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.67268995 PAW double counting = 69484.42528136 -70933.33619194 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.22951107 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38254749 eV energy without entropy = -1105.38254749 energy(sigma->0) = -1105.38254749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 7) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4771 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9402: real time 3.9432 CORREC: cpu time 1.6201: real time 1.6228 CHARGE: cpu time 0.3640: real time 0.3648 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4404 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.9157306E-04 (-0.5256690E-04) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1055423 magnetization -2.5503973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31661.54070410 -Hartree energ DENC = -75305.98106245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.67957132 PAW double counting = 69484.14655602 -70933.09708354 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.01584159 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38263906 eV energy without entropy = -1105.38263906 energy(sigma->0) = -1105.38263906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 8) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4729 SETDIJ: cpu time 0.0240: real time 0.0252 TRIAL : cpu time 3.9482: real time 3.9513 CORREC: cpu time 1.6281: real time 1.6286 CHARGE: cpu time 0.3600: real time 0.3622 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4521 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5263976E-04 (-0.2150384E-04) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1061177 magnetization -2.5503991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31661.54070410 -Hartree energ DENC = -75305.94838534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.67905648 PAW double counting = 69484.00584092 -70932.91680344 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.08762151 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38269170 eV energy without entropy = -1105.38269170 energy(sigma->0) = -1105.38269170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 9) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4754 SETDIJ: cpu time 0.0240: real time 0.0250 TRIAL : cpu time 3.9642: real time 3.9681 CORREC: cpu time 1.6281: real time 1.6278 CHARGE: cpu time 0.3600: real time 0.3635 -------------------------------------------- LOOP: cpu time 6.4564: real time 6.4689 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2173088E-04 (-0.4643367E-05) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1055263 magnetization -2.5504125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31661.54070410 -Hartree energ DENC = -75305.95267293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.67975850 PAW double counting = 69484.17456363 -70933.11049507 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.05908875 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38271343 eV energy without entropy = -1105.38271343 energy(sigma->0) = -1105.38271343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 10) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4705 SETDIJ: cpu time 0.0280: real time 0.0257 TRIAL : cpu time 3.9522: real time 3.9582 CORREC: cpu time 1.6241: real time 1.6224 CHARGE: cpu time 0.3640: real time 0.3637 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4587 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4585425E-05 (-0.4125797E-05) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1060251 magnetization -2.5504035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31661.54070410 -Hartree energ DENC = -75305.87352230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.67688477 PAW double counting = 69484.20333212 -70933.10915046 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.16548333 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38271801 eV energy without entropy = -1105.38271801 energy(sigma->0) = -1105.38271801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 11) --------------------------------------- POTLOK: cpu time 0.4880: real time 0.4864 SETDIJ: cpu time 0.0240: real time 0.0260 TRIAL : cpu time 3.9402: real time 3.9443 CORREC: cpu time 1.6201: real time 1.6210 CHARGE: cpu time 0.3640: real time 0.3646 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4496 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4130910E-05 (-0.1790893E-05) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1059335 magnetization -2.5504257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31661.54070410 -Hartree energ DENC = -75305.94940170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.67910550 PAW double counting = 69484.32959329 -70933.25136647 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.07587395 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38272215 eV energy without entropy = -1105.38272215 energy(sigma->0) = -1105.38272215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 12) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4742 SETDIJ: cpu time 0.0240: real time 0.0251 TRIAL : cpu time 3.9402: real time 3.9430 CORREC: cpu time 1.6161: real time 1.6180 CHARGE: cpu time 0.3680: real time 0.3658 -------------------------------------------- LOOP: cpu time 6.4244: real time 6.4332 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1813867E-05 (-0.5182366E-06) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1059524 magnetization -2.5504089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31661.54070410 -Hartree energ DENC = -75305.92129107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.67783371 PAW double counting = 69484.36669993 -70933.28518904 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.10599868 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38272396 eV energy without entropy = -1105.38272396 energy(sigma->0) = -1105.38272396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 5( 13) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4723 SETDIJ: cpu time 0.0240: real time 0.0254 TRIAL : cpu time 3.9442: real time 3.9496 CORREC: cpu time 1.6281: real time 1.6311 CHARGE: cpu time 0.3640: real time 0.3639 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4510 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5117763E-06 (-0.4064524E-06) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1060230 magnetization -2.5504212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31661.54070410 -Hartree energ DENC = -75305.91124130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.67766609 PAW double counting = 69484.37705987 -70933.29630807 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.11512225 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38272447 eV energy without entropy = -1105.38272447 energy(sigma->0) = -1105.38272447 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cpu time 4.4563: real time 4.4608 FORCOR: cpu time 0.5120: real time 0.5147 OFIELD: cpu time 0.0040: real time 0.0017 --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -9.49639 E6 (eV) : -6.5239 E8 (eV) : -2.9725 % E8 : 31.30 FORVDW: cpu time 1.5281: real time 1.5361 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 552.02890 552.02890 552.02890 Ewald 10556.82513 10558.41047 10546.06249 0.14024 -6.66657 0.01770 Hartree 25103.38180 25104.25066 25098.27173 0.10694 -3.06689 0.02042 E(xc) -3361.78301 -3361.78032 -3361.80959 0.00007 -0.01725 0.00006 Local -44653.85926-44655.62026-44638.51627 -0.25031 9.59722 -0.03707 n-local -1700.61104 -1700.39096 -1700.43174 0.00009 0.19324 -0.00096 augment 1436.84680 1436.71985 1436.98735 -0.00088 0.05280 -0.00132 Kinetic 12082.66583 12081.84581 12082.66356 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-.212E+03 0.123E+03 0.434E+02 -.728E+01 0.875E-01 -.440E+03 -.428E+02 0.248E+03 0.483E+03 0.452E+02 -.241E+03 -.434E+02 -.235E+01 -.691E+01 ----------------------------------------------------------------------------------------------- 0.534E-02 0.451E-01 0.605E-01 0.568E-12 0.355E-12 -.131E-11 -.557E-02 -.447E-01 -.602E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 23.89658 18.46675 6.60440 0.004220 -0.002231 -0.006504 14.58511 14.50761 15.20914 0.029439 0.050704 0.000160 22.67160 19.17397 8.60475 -0.003578 0.001863 0.005539 13.35582 12.37852 15.20910 -0.030382 -0.052010 -0.000360 23.89872 12.37858 15.20909 0.030166 -0.052123 -0.000427 13.35803 18.46675 6.60444 -0.004195 -0.002208 -0.006396 22.66950 14.50764 15.20914 -0.029389 0.050743 0.000200 5.26940 3.04228 8.60482 0.003723 0.001985 0.005931 19.85665 5.37726 15.20911 0.060848 0.000235 0.000035 9.31365 10.04473 8.60832 -0.000031 -0.034634 0.050381 26.71179 21.50892 15.20912 -0.058813 -0.000064 0.000103 9.31365 11.46409 6.60095 -0.000033 0.033704 -0.047939 25.17849 14.53676 7.64140 0.000093 0.001287 -0.000104 20.78090 11.99785 0.46026 -0.000829 -0.000384 -0.000251 16.47368 4.43322 11.15831 0.001030 -0.001159 -0.001420 12.07614 12.05002 11.15824 0.000444 0.002095 -0.001037 18.62728 8.26771 0.46024 -0.000086 0.000819 -0.000291 18.62731 3.18981 7.64141 0.000143 -0.001339 -0.000698 23.02483 15.78019 11.15830 0.000124 0.001415 -0.000219 14.22977 15.78018 11.15832 -0.000083 0.001424 -0.000158 20.78087 4.43323 11.15831 -0.000406 -0.001009 -0.001034 25.17845 12.05002 11.15825 -0.000428 0.002028 -0.001000 16.47370 11.99785 0.46025 0.000072 -0.000069 -0.000245 12.07612 14.53677 7.64140 -0.000105 0.001320 -0.000141 12.07611 6.97219 7.56765 -0.000223 -0.001097 0.000270 16.47370 9.51108 14.74883 0.000811 0.000565 0.000246 25.17846 9.45890 4.05086 -0.000523 -0.002189 0.001142 20.78087 17.07570 4.05082 -0.000705 0.001142 0.001316 20.78090 9.51110 14.74883 -0.000582 0.000433 0.000232 25.17850 6.97220 7.56765 0.000230 -0.001097 0.000304 12.07614 9.45891 4.05086 0.000531 -0.002245 0.001206 16.47368 17.07570 4.05082 0.001084 0.001233 0.001587 23.02488 5.72879 4.05083 0.000486 -0.000899 0.000628 14.22972 5.72880 4.05082 -0.000440 -0.000960 0.000539 18.62729 13.24123 14.74883 0.000046 -0.000075 0.000303 18.62731 18.31914 7.56771 0.000135 0.001541 0.001222 17.42008 17.69902 5.88874 -0.002160 0.001348 -0.005931 24.03783 6.23672 5.88861 0.004578 0.004243 -0.005197 13.21727 7.63087 3.91641 -0.000776 0.005156 -0.002522 19.83528 11.45193 14.72367 -0.003306 -0.002371 -0.000615 12.00921 8.32833 5.88916 -0.000705 0.005588 -0.003275 25.24539 8.32833 5.88917 0.000658 0.005607 -0.003430 18.62730 9.35962 14.72368 0.000366 0.004429 -0.000615 18.62733 17.00146 3.91643 -0.000374 -0.004506 -0.008984 17.41932 11.45191 14.72368 0.004056 -0.001929 -0.000614 24.03733 7.63085 3.91641 0.000998 0.005459 -0.002474 19.83455 17.69902 5.88872 0.002745 0.001379 -0.005788 13.21677 6.23671 5.88859 -0.004636 0.004029 -0.005022 13.21682 15.27219 9.32058 -0.005399 -0.004705 0.003869 19.83457 3.80994 9.32044 0.002264 -0.001665 0.004546 24.03730 13.87807 11.29270 0.001649 -0.006552 0.002488 17.41929 10.05705 0.48540 0.003564 0.001953 0.000681 24.03778 15.27218 9.32056 0.005149 -0.004690 0.004240 17.42006 3.80994 9.32043 -0.001360 -0.001626 0.004509 19.83527 10.05705 0.48539 -0.004431 0.001148 0.000684 13.21729 13.87806 11.29271 -0.001621 -0.006478 0.002496 18.62730 12.14933 0.48540 -0.001514 -0.004682 0.000626 18.62733 4.50747 11.29271 0.000109 0.004301 0.008498 12.00924 13.18059 9.31996 -0.000909 -0.005442 0.002520 25.24536 13.18059 9.31997 0.000959 -0.005545 0.002683 23.69203 13.67872 12.72839 0.008398 -0.004278 -0.003507 16.13197 9.31390 0.38276 0.005634 -0.004414 -0.004339 21.11986 3.46594 8.65523 -0.001178 -0.003163 -0.005417 13.56154 16.55736 8.65522 -0.004783 0.000339 -0.008190 18.62731 13.63577 0.38275 0.003220 -0.003091 -0.004207 18.62729 4.90619 12.72846 0.002804 -0.005455 -0.006131 26.18740 12.23795 8.65354 0.000707 0.003070 0.005414 11.06721 12.23794 8.65352 -0.000751 0.002929 0.005616 16.13472 3.46595 8.65521 0.001847 -0.003087 -0.005234 23.69308 16.55736 8.65519 0.004918 0.000200 -0.007951 21.12260 9.31387 0.38275 -0.004721 -0.002750 -0.004303 13.56255 13.67867 12.72838 -0.008030 -0.003991 -0.002746 13.56248 7.83036 2.48070 -0.002002 -0.006750 0.003569 21.12254 12.19520 14.82632 0.000246 -0.006547 0.004154 23.69324 4.95170 6.55408 -0.004427 -0.006660 -0.006075 16.13483 18.04307 6.55410 -0.007369 -0.002470 -0.009408 16.13204 12.19515 14.82634 -0.001114 -0.006930 0.004163 23.69211 7.83034 2.48071 0.001897 -0.006717 0.002911 13.56138 4.95169 6.55405 0.004562 -0.006275 -0.006284 21.11975 18.04305 6.55409 0.007512 -0.002474 -0.009356 26.18743 9.27099 6.55563 0.000101 -0.004511 -0.004166 11.06716 9.27098 6.55563 -0.000126 -0.004420 -0.004188 18.62730 7.87317 14.82633 0.000731 0.002989 0.004229 18.62730 16.60275 2.48067 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----------------------------------------------------------------------------------- total drift: -0.000228 0.000340 0.000300 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1114.87911746 eV energy without entropy= -1114.87911746 energy(sigma->0) = -1114.87911746 d Force = 0.1600300E-02[ 0.225E-03, 0.298E-02] d Energy = 0.1680696E-02-0.804E-04 d Force = 0.3429988E+02[ 0.343E+02, 0.343E+02] d Ewald = 0.3429987E+02 0.865E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.5080: real time 0.5076 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 10.00530 -0.00101 -0.00021 -0.00101 9.97325 -0.17809 -0.00021 -0.17809 9.76783 FORCES: max atom, RMS 0.061137 0.018598 FORCE total and by dimension 0.232293 0.060848 Stress total and by dimension 17.176894 10.005303 OPT: Flag T OPT: CG Step OPT: CG fdstep OPT: CG gam 0.259907 -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.1080: real time 0.1078 FEWALD executed in parallel FEWALD: cpu time 0.0040: real time 0.0066 GENKIN: cpu time 0.0080: real time 0.0077 ORTHCH: cpu time 0.6080: real time 0.6071 CHARGE: cpu time 0.3680: real time 0.3662 LOOP+: cpu time 97.0341: real time 97.2345 ----------------------------------------- Iteration 6( 1) --------------------------------------- POTLOK: cpu time 0.4840: real time 0.4848 SETDIJ: cpu time 0.0280: real time 0.0261 TRIAL : cpu time 3.9482: real time 3.9533 CORREC: cpu time 1.6201: real time 1.6224 CHARGE: cpu time 0.3640: real time 0.3637 -------------------------------------------- LOOP: cpu time 6.4564: real time 6.4636 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1351275E-01 (-0.1205193E-01) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1184438 magnetization -2.5503867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31655.80525387 -Hartree energ DENC = -75299.55758399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.69305374 PAW double counting = 69487.53254015 -70936.42659149 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.76040059 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.36921121 eV energy without entropy = -1105.36921121 energy(sigma->0) = -1105.36921121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 2) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4753 SETDIJ: cpu time 0.0280: real time 0.0249 TRIAL : cpu time 3.9402: real time 3.9477 CORREC: cpu time 1.6441: real time 1.6434 CHARGE: cpu time 0.3600: real time 0.3623 -------------------------------------------- LOOP: cpu time 6.4484: real time 6.4616 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1205191E-01 (-0.1710654E-02) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1058551 magnetization -2.5504384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31655.80525387 -Hartree energ DENC = -75302.08517011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.76490991 PAW double counting = 69489.30959731 -70938.38513242 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.13523876 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38126312 eV energy without entropy = -1105.38126312 energy(sigma->0) = -1105.38126312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 3) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4803 SETDIJ: cpu time 0.0240: real time 0.0256 TRIAL : cpu time 3.9442: real time 3.9457 CORREC: cpu time 1.6241: real time 1.6261 CHARGE: cpu time 0.3640: real time 0.3628 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4475 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1710939E-02 (-0.3350420E-03) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1124301 magnetization -2.5503715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31655.80525387 -Hartree energ DENC = -75299.97661438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.68505054 PAW double counting = 69489.18956958 -70937.87472630 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.55602446 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38297406 eV energy without entropy = -1105.38297406 energy(sigma->0) = -1105.38297406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 4) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4742 SETDIJ: cpu time 0.0280: real time 0.0248 TRIAL : cpu time 3.9442: real time 3.9483 CORREC: cpu time 1.6561: real time 1.6592 CHARGE: cpu time 0.3640: real time 0.3625 -------------------------------------------- LOOP: cpu time 6.4644: real time 6.4765 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3357428E-03 (-0.2060941E-03) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1104989 magnetization -2.5504011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31655.80525387 -Hartree energ DENC = -75300.67826828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.71094884 PAW double counting = 69489.89583208 -70938.89889633 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.56269708 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38330980 eV energy without entropy = -1105.38330980 energy(sigma->0) = -1105.38330980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 5) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4761 SETDIJ: cpu time 0.0280: real time 0.0250 TRIAL : cpu time 3.9442: real time 3.9497 CORREC: cpu time 1.6161: real time 1.6184 CHARGE: cpu time 0.3640: real time 0.3632 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4402 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2060855E-03 (-0.4877480E-04) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1105737 magnetization -2.5502234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31655.80525387 -Hartree energ DENC = -75300.46338382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.70665579 PAW double counting = 69490.08641498 -70938.98231200 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.88066180 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38351589 eV energy without entropy = -1105.38351589 energy(sigma->0) = -1105.38351589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 6) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4751 SETDIJ: cpu time 0.0280: real time 0.0260 TRIAL : cpu time 3.9402: real time 3.9469 CORREC: cpu time 1.6281: real time 1.6278 CHARGE: cpu time 0.3600: real time 0.3602 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4434 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4874927E-04 (-0.1752222E-04) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1110703 magnetization -2.5503080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31655.80525387 -Hartree energ DENC = -75300.55315017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.70910639 PAW double counting = 69490.23892893 -70939.12659288 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.80162786 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38356463 eV energy without entropy = -1105.38356463 energy(sigma->0) = -1105.38356463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 7) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4747 SETDIJ: cpu time 0.0280: real time 0.0256 TRIAL : cpu time 3.9362: real time 3.9438 CORREC: cpu time 1.6241: real time 1.6252 CHARGE: cpu time 0.3640: real time 0.3636 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4404 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1747037E-04 (-0.8891067E-05) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1107676 magnetization -2.5502588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31655.80525387 -Hartree energ DENC = -75300.62123770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.71112116 PAW double counting = 69490.31305087 -70939.22073865 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.71554874 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38358211 eV energy without entropy = -1105.38358211 energy(sigma->0) = -1105.38358211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 8) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4756 SETDIJ: cpu time 0.0240: real time 0.0256 TRIAL : cpu time 3.9442: real time 3.9492 CORREC: cpu time 1.6241: real time 1.6230 CHARGE: cpu time 0.3600: real time 0.3630 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4434 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8920673E-05 (-0.1425999E-05) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1110958 magnetization -2.5502793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31655.80525387 -Hartree energ DENC = -75300.50520896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.70765455 PAW double counting = 69490.26148590 -70939.15959305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.83770042 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38359103 eV energy without entropy = -1105.38359103 energy(sigma->0) = -1105.38359103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 9) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4706 SETDIJ: cpu time 0.0280: real time 0.0253 TRIAL : cpu time 3.9682: real time 3.9735 CORREC: cpu time 1.6321: real time 1.6311 CHARGE: cpu time 0.3600: real time 0.3628 -------------------------------------------- LOOP: cpu time 6.4604: real time 6.4742 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1429478E-05 (-0.1041311E-05) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1110356 magnetization -2.5502612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31655.80525387 -Hartree energ DENC = -75300.53801591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.70935275 PAW double counting = 69490.27920971 -70939.18992423 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.79398574 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38359246 eV energy without entropy = -1105.38359246 energy(sigma->0) = -1105.38359246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 10) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4738 SETDIJ: cpu time 0.0280: real time 0.0255 TRIAL : cpu time 3.9402: real time 3.9459 CORREC: cpu time 1.6241: real time 1.6262 CHARGE: cpu time 0.3640: real time 0.3649 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4455 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1034787E-05 (-0.3570423E-06) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1109807 magnetization -2.5502591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31655.80525387 -Hartree energ DENC = -75300.53070515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.70959998 PAW double counting = 69490.27340837 -70939.17828284 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.80738482 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38359349 eV energy without entropy = -1105.38359349 energy(sigma->0) = -1105.38359349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 6( 11) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4718 SETDIJ: cpu time 0.0240: real time 0.0259 TRIAL : cpu time 3.9482: real time 3.9532 CORREC: cpu time 1.6241: real time 1.6229 CHARGE: cpu time 0.3640: real time 0.3658 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4508 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3705354E-06 (-0.1334219E-06) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1110509 magnetization -2.5502470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31655.80525387 -Hartree energ DENC = -75300.52760928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.70912169 PAW double counting = 69490.26548694 -70939.16764683 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.81271735 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38359386 eV energy without entropy = -1105.38359386 energy(sigma->0) = -1105.38359386 -------------------------------------------------------------------------------------------------------- average scaling for gradient 0.8085 average (electrostatic) potential at core the test charge radii are 0.9430 0.5201 0.6991 0.7215 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0.049 0.000 0.685 18 0.636 0.049 0.000 0.685 19 0.636 0.049 0.000 0.685 20 0.636 0.049 0.000 0.685 21 0.636 0.049 0.000 0.685 22 0.636 0.049 0.000 0.685 23 0.636 0.049 0.000 0.685 24 0.636 0.049 0.000 0.685 25 0.636 0.049 0.000 0.685 26 0.637 0.049 0.000 0.685 27 0.636 0.049 0.000 0.685 28 0.636 0.049 0.000 0.685 29 0.636 0.049 0.000 0.685 30 0.636 0.049 0.000 0.685 31 0.636 0.049 0.000 0.685 32 0.636 0.049 0.000 0.685 33 0.636 0.049 0.000 0.685 34 0.636 0.049 0.000 0.685 35 0.636 0.049 0.000 0.685 36 0.636 0.049 0.000 0.685 37 0.868 1.788 0.000 2.656 38 0.868 1.788 0.000 2.656 39 0.867 1.786 0.000 2.653 40 0.867 1.785 0.000 2.653 41 0.867 1.786 0.000 2.653 42 0.867 1.786 0.000 2.653 43 0.867 1.785 0.000 2.653 44 0.867 1.786 0.000 2.653 45 0.867 1.785 0.000 2.653 46 0.867 1.786 0.000 2.653 47 0.868 1.789 0.000 2.657 48 0.868 1.788 0.000 2.656 49 0.868 1.788 0.000 2.656 50 0.868 1.789 0.000 2.657 51 0.867 1.786 0.000 2.653 52 0.867 1.785 0.000 2.653 53 0.868 1.788 0.000 2.656 54 0.868 1.788 0.000 2.656 55 0.867 1.785 0.000 2.653 56 0.867 1.786 0.000 2.653 57 0.867 1.785 0.000 2.653 58 0.867 1.786 0.000 2.653 59 0.867 1.785 0.000 2.653 60 0.867 1.785 0.000 2.653 61 0.864 1.705 0.000 2.569 62 0.864 1.705 0.000 2.569 63 0.864 1.704 0.000 2.568 64 0.864 1.704 0.000 2.568 65 0.864 1.705 0.000 2.569 66 0.864 1.705 0.000 2.569 67 0.864 1.705 0.000 2.569 68 0.864 1.705 0.000 2.569 69 0.864 1.704 0.000 2.568 70 0.864 1.704 0.000 2.568 71 0.864 1.705 0.000 2.569 72 0.864 1.705 0.000 2.569 73 0.864 1.705 0.000 2.569 74 0.864 1.705 0.000 2.569 75 0.864 1.704 0.000 2.568 76 0.864 1.704 0.000 2.568 77 0.864 1.705 0.000 2.569 78 0.864 1.705 0.000 2.569 79 0.864 1.704 0.000 2.568 80 0.864 1.704 0.000 2.568 81 0.864 1.705 0.000 2.569 82 0.864 1.705 0.000 2.569 83 0.864 1.705 0.000 2.569 84 0.864 1.705 0.000 2.569 85 0.877 1.764 0.000 2.641 86 0.877 1.764 0.000 2.641 87 0.877 1.764 0.000 2.641 88 0.877 1.764 0.000 2.641 89 0.877 1.764 0.000 2.641 90 0.877 1.764 0.000 2.641 91 0.877 1.764 0.000 2.641 92 0.877 1.764 0.000 2.641 93 0.877 1.764 0.000 2.641 94 0.877 1.764 0.000 2.641 95 0.877 1.764 0.000 2.641 96 0.877 1.764 0.000 2.641 97 0.877 1.764 0.000 2.641 98 0.877 1.764 0.000 2.641 99 0.877 1.763 0.000 2.641 100 0.877 1.764 0.000 2.641 101 0.877 1.764 0.000 2.641 102 0.877 1.764 0.000 2.641 103 0.877 1.764 0.000 2.641 104 0.877 1.764 0.000 2.641 105 0.877 1.764 0.000 2.641 106 0.877 1.764 0.000 2.641 107 0.877 1.763 0.000 2.641 108 0.877 1.764 0.000 2.641 109 1.576 3.545 0.000 5.122 110 1.576 3.545 0.000 5.121 111 1.576 3.546 0.000 5.121 112 1.576 3.546 0.000 5.122 113 1.576 3.545 0.000 5.122 114 1.576 3.545 0.000 5.121 115 1.576 3.545 0.000 5.121 116 1.576 3.545 0.000 5.122 117 1.576 3.546 0.000 5.122 118 1.576 3.546 0.000 5.121 119 1.576 3.545 0.000 5.122 120 1.576 3.545 0.000 5.121 121 1.576 3.545 0.000 5.122 122 1.576 3.545 0.000 5.121 123 1.576 3.546 0.000 5.122 124 1.576 3.546 0.000 5.121 125 1.576 3.545 0.000 5.122 126 1.576 3.545 0.000 5.121 127 1.576 3.546 0.000 5.121 128 1.576 3.546 0.000 5.122 129 1.576 3.545 0.000 5.122 130 1.576 3.545 0.000 5.121 131 1.576 3.545 0.000 5.122 132 1.576 3.545 0.000 5.121 133 1.576 3.545 0.000 5.121 134 1.576 3.545 0.000 5.122 135 1.576 3.546 0.000 5.122 136 1.576 3.546 0.000 5.121 137 1.576 3.545 0.000 5.121 138 1.576 3.545 0.000 5.122 139 1.576 3.545 0.000 5.122 140 1.576 3.545 0.000 5.121 141 1.576 3.546 0.000 5.121 142 1.576 3.546 0.000 5.122 143 1.576 3.545 0.000 5.121 144 1.576 3.545 0.000 5.122 145 1.576 3.545 0.000 5.121 146 1.576 3.545 0.000 5.122 147 1.576 3.546 0.000 5.121 148 1.576 3.546 0.000 5.122 149 1.576 3.545 0.000 5.121 150 1.576 3.545 0.000 5.122 151 1.576 3.546 0.000 5.122 152 1.576 3.546 0.000 5.121 153 1.576 3.545 0.000 5.121 154 1.576 3.545 0.000 5.122 155 1.576 3.545 0.000 5.121 156 1.576 3.545 0.000 5.122 ------------------------------------------------ tot 157.993 301.989 109.379 569.361 magnetization (x) # of ion s p d tot ---------------------------------------- 1 0.006 0.006 -0.564 -0.552 2 0.006 0.003 -0.521 -0.513 3 0.006 0.006 -0.564 -0.552 4 -0.006 -0.003 0.521 0.512 5 -0.006 -0.003 0.521 0.512 6 0.006 0.006 -0.564 -0.552 7 0.005 0.003 -0.522 -0.513 8 0.006 0.006 -0.564 -0.552 9 -0.006 -0.003 0.520 0.511 10 -0.006 -0.003 0.520 0.511 11 0.006 0.003 -0.521 -0.513 12 0.005 0.003 -0.522 -0.513 13 -0.000 -0.000 0.000 -0.000 14 -0.000 -0.000 0.000 -0.000 15 -0.000 -0.000 0.000 -0.000 16 -0.000 0.000 0.000 -0.000 17 -0.000 0.000 0.000 -0.000 18 -0.000 -0.000 0.000 -0.000 19 -0.000 -0.000 0.000 -0.000 20 -0.000 -0.000 0.000 -0.000 21 -0.000 0.000 0.000 -0.000 22 -0.000 0.000 0.000 -0.000 23 0.000 -0.000 0.000 0.000 24 -0.000 -0.000 0.000 -0.000 25 -0.000 0.000 0.000 -0.000 26 -0.000 -0.000 0.000 -0.000 27 0.000 -0.000 0.000 0.000 28 -0.000 0.000 0.000 -0.000 29 -0.000 0.000 0.000 -0.000 30 -0.000 0.000 0.000 -0.000 31 0.000 -0.000 0.000 0.000 32 -0.000 -0.000 0.000 -0.000 33 -0.000 0.000 0.000 -0.000 34 -0.000 0.000 0.000 -0.000 35 0.000 -0.000 0.000 0.000 36 -0.000 -0.000 0.000 -0.000 37 -0.003 -0.011 0.000 -0.014 38 -0.003 -0.011 0.000 -0.014 39 -0.000 -0.000 0.000 -0.000 40 -0.000 -0.000 0.000 -0.000 41 -0.000 -0.000 0.000 -0.000 42 -0.000 -0.000 0.000 -0.000 43 -0.000 -0.001 0.000 -0.001 44 -0.000 -0.001 0.000 -0.002 45 0.000 0.001 0.000 0.001 46 -0.000 -0.000 0.000 -0.000 47 -0.003 -0.012 0.000 -0.015 48 -0.003 -0.011 0.000 -0.014 49 -0.003 -0.010 0.000 -0.012 50 -0.003 -0.012 0.000 -0.015 51 -0.000 -0.001 0.000 -0.001 52 -0.000 -0.000 0.000 -0.000 53 -0.003 -0.010 0.000 -0.012 54 -0.003 -0.011 0.000 -0.014 55 -0.000 -0.001 0.000 -0.001 56 -0.000 -0.001 0.000 -0.001 57 0.000 0.001 0.000 0.001 58 -0.000 -0.001 0.000 -0.002 59 -0.000 -0.001 0.000 -0.001 60 -0.000 -0.001 0.000 -0.001 61 -0.000 -0.000 0.000 -0.000 62 0.000 0.000 0.000 0.000 63 0.001 0.004 0.000 0.005 64 0.001 0.004 0.000 0.005 65 0.000 0.000 0.000 0.000 66 -0.000 -0.000 0.000 -0.000 67 -0.000 -0.000 0.000 -0.000 68 -0.000 -0.000 0.000 -0.000 69 0.001 0.004 0.000 0.005 70 0.001 0.004 0.000 0.005 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 0.000 0.000 -0.000 74 0.000 0.000 0.000 0.000 75 0.001 0.004 0.000 0.005 76 0.001 0.004 0.000 0.005 77 0.000 0.000 0.000 0.000 78 -0.000 0.000 0.000 -0.000 79 0.001 0.004 0.000 0.005 80 0.001 0.004 0.000 0.005 81 -0.000 0.000 0.000 -0.000 82 -0.000 0.000 0.000 -0.000 83 -0.000 -0.000 0.000 -0.000 84 -0.000 -0.000 0.000 -0.000 85 -0.001 -0.000 0.000 -0.001 86 -0.000 -0.001 0.000 -0.001 87 -0.000 -0.001 0.000 -0.001 88 0.000 0.001 0.000 0.002 89 0.000 0.002 0.000 0.003 90 -0.000 -0.001 0.000 -0.001 91 -0.000 -0.001 0.000 -0.002 92 -0.000 0.001 0.000 0.001 93 -0.000 -0.000 0.000 -0.000 94 0.000 0.002 0.000 0.003 95 -0.000 -0.000 0.000 -0.001 96 -0.000 -0.001 0.000 -0.001 97 -0.000 0.001 0.000 0.000 98 -0.000 -0.000 0.000 -0.001 99 -0.000 -0.001 0.000 -0.001 100 0.000 0.001 0.000 0.002 101 -0.000 0.001 0.000 0.000 102 -0.001 -0.000 0.000 -0.001 103 -0.000 -0.001 0.000 -0.002 104 -0.000 0.001 0.000 0.000 105 -0.000 -0.000 0.000 -0.000 106 -0.000 0.001 0.000 0.001 107 -0.000 -0.001 0.000 -0.001 108 -0.000 0.001 0.000 0.000 109 0.004 0.078 0.000 0.082 110 -0.004 -0.078 0.000 -0.082 111 -0.005 -0.089 0.000 -0.094 112 -0.005 -0.089 0.000 -0.094 113 0.004 0.077 0.000 0.082 114 -0.004 -0.078 0.000 -0.082 115 -0.004 -0.078 0.000 -0.082 116 0.004 0.077 0.000 0.082 117 -0.005 -0.089 0.000 -0.094 118 -0.005 -0.089 0.000 -0.094 119 0.004 0.078 0.000 0.082 120 -0.004 -0.078 0.000 -0.082 121 0.004 0.078 0.000 0.082 122 -0.004 -0.078 0.000 -0.082 123 -0.005 -0.089 0.000 -0.094 124 -0.005 -0.089 0.000 -0.094 125 0.004 0.078 0.000 0.082 126 -0.004 -0.078 0.000 -0.082 127 -0.005 -0.089 0.000 -0.094 128 -0.005 -0.089 0.000 -0.094 129 0.004 0.077 0.000 0.082 130 -0.004 -0.078 0.000 -0.082 131 0.004 0.077 0.000 0.082 132 -0.004 -0.078 0.000 -0.082 133 -0.004 -0.078 0.000 -0.082 134 0.004 0.078 0.000 0.082 135 -0.005 -0.089 0.000 -0.094 136 -0.005 -0.089 0.000 -0.094 137 -0.004 -0.078 0.000 -0.082 138 0.004 0.077 0.000 0.082 139 0.004 0.077 0.000 0.082 140 -0.004 -0.078 0.000 -0.082 141 -0.005 -0.089 0.000 -0.094 142 -0.005 -0.089 0.000 -0.094 143 -0.004 -0.078 0.000 -0.082 144 0.004 0.078 0.000 0.082 145 -0.004 -0.078 0.000 -0.082 146 0.004 0.078 0.000 0.082 147 -0.005 -0.089 0.000 -0.094 148 -0.005 -0.089 0.000 -0.094 149 -0.004 -0.078 0.000 -0.082 150 0.004 0.078 0.000 0.082 151 -0.005 -0.089 0.000 -0.094 152 -0.005 -0.089 0.000 -0.094 153 -0.004 -0.078 0.000 -0.082 154 0.004 0.077 0.000 0.082 155 -0.004 -0.078 0.000 -0.082 156 0.004 0.077 0.000 0.082 ------------------------------------------------ tot -0.069 -1.471 -2.260 -3.800 FORLOC: cpu time 0.1080: real time 0.1098 FORNL : cpu time 4.6243: real time 4.6267 STRESS: cpu time 4.4683: real time 4.4704 FORCOR: cpu time 0.5160: real time 0.5151 OFIELD: cpu time 0.0000: real time 0.0017 --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -9.49628 E6 (eV) : -6.5238 E8 (eV) : -2.9724 % E8 : 31.30 FORVDW: cpu time 1.5161: real time 1.5319 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 552.02890 552.02890 552.02890 Ewald 10554.83969 10556.29274 10544.43035 0.22975 -6.36246 0.01621 Hartree 25101.51089 25102.53858 25096.48623 0.13494 -2.91917 0.01840 E(xc) -3361.81638 -3361.81500 -3361.84161 0.00030 -0.01649 0.00006 Local -44649.85557-44651.67255-44634.94690 -0.35214 9.15513 -0.03373 n-local -1700.83970 -1700.62203 -1700.64304 -0.00060 0.20484 -0.00096 augment 1436.86290 1436.74000 1436.99074 -0.00115 0.04515 -0.00136 Kinetic 12082.85172 12082.04888 12082.79591 -0.00522 -0.31581 0.00100 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -5.49138 -5.49238 -5.49040 -0.00002 0.00024 -0.00000 ------------------------------------------------------------------------------------- Total 10.09106 10.04714 9.81017 0.00586 -0.20858 -0.00039 in kB 3.53763 3.52223 3.43916 0.00206 -0.07312 -0.00014 external pressure = 3.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 4570.19 direct lattice vectors reciprocal lattice vectors 18.627300000 0.000000000 0.000000000 0.053684646 -0.030994845 -0.021916665 9.313650000 16.131715004 0.000000000 0.000000000 0.061989689 -0.021916665 9.313650000 5.377238335 15.209126762 0.000000000 0.000000000 0.065749994 length of vectors 18.627300000 18.627300000 18.627300000 0.065749994 0.065749994 0.065749994 FORCES acting on ions: Electron-Ion Ewald-Force Non-Local-Force ----------------------------------------------------------------------------------------------- -.417E+03 0.240E+03 0.680E+03 0.415E+03 -.240E+03 -.678E+03 0.165E+01 -.954E+00 -.269E+01 -.416E+03 -.721E+03 0.455E-02 0.415E+03 0.718E+03 -.182E-02 0.169E+01 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-.375E-01 0.114E-12 -.639E-12 -.682E-12 -.210E-01 0.723E-01 0.384E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 23.89669 18.46669 6.60424 0.002507 -0.001203 -0.003286 14.58590 14.50897 15.20914 0.018813 0.032116 0.000025 22.67151 19.17402 8.60489 -0.002634 0.001112 0.003756 13.35501 12.37713 15.20910 -0.019297 -0.032810 -0.000288 23.89953 12.37718 15.20909 0.019052 -0.033020 -0.000323 13.35792 18.46670 6.60428 -0.002424 -0.001210 -0.003243 22.66872 14.50900 15.20915 -0.018667 0.032292 0.000049 5.26949 3.04233 8.60498 0.002782 0.001160 0.003970 19.85828 5.37727 15.20911 0.038565 0.000276 -0.000038 9.31365 10.04380 8.60967 -0.000020 -0.022191 0.032147 26.71022 21.50892 15.20913 -0.037080 -0.000230 0.000059 9.31365 11.46499 6.59967 -0.000006 0.021275 -0.030189 25.17849 14.53679 7.64141 0.000202 0.000161 0.001307 20.78087 11.99784 0.46025 -0.001633 -0.000851 -0.000321 16.47371 4.43320 11.15828 0.001903 -0.000986 -0.000747 12.07615 12.05006 11.15822 0.000744 0.003045 -0.001546 18.62728 8.26774 0.46024 -0.000037 0.002260 -0.000339 18.62731 3.18979 7.64141 0.000022 -0.000949 0.000514 23.02484 15.78021 11.15830 0.001210 -0.000386 -0.000285 14.22976 15.78020 11.15831 -0.001168 -0.000368 -0.000217 20.78084 4.43321 11.15828 -0.002174 -0.000956 -0.000782 25.17844 12.05007 11.15823 -0.000769 0.003076 -0.001567 16.47372 11.99785 0.46024 0.002208 -0.001254 -0.000282 12.07612 14.53680 7.64141 -0.000169 0.000157 0.001414 12.07611 6.97218 7.56763 -0.000294 0.000091 -0.001373 16.47373 9.51110 14.74884 0.001696 0.001058 0.000290 25.17845 9.45885 4.05088 -0.000762 -0.003029 0.001584 20.78084 17.07573 4.05085 -0.002059 0.000995 0.000821 20.78088 9.51112 14.74884 -0.001976 0.001179 0.000266 25.17850 6.97219 7.56764 0.000297 0.000083 -0.001325 12.07615 9.45886 4.05089 0.000723 -0.002950 0.001565 16.47371 17.07573 4.05085 0.001940 0.001021 0.000871 23.02490 5.72879 4.05084 0.001170 0.000472 0.000227 14.22970 5.72880 4.05083 -0.001214 0.000523 0.000207 18.62729 13.24122 14.74884 0.000006 -0.002349 0.000320 18.62732 18.31917 7.56772 0.000033 0.000962 -0.000475 17.42003 17.69906 5.88864 0.002501 0.000304 -0.008003 24.03792 6.23678 5.88852 0.005539 0.007136 -0.006467 13.21730 7.63099 3.91623 -0.002458 0.003499 0.002653 19.83534 11.45196 14.72366 -0.005671 -0.003597 -0.000105 12.00912 8.32852 5.88918 0.001653 0.001310 -0.004300 25.24548 8.32853 5.88918 -0.001674 0.001200 -0.004191 18.62731 9.35956 14.72366 -0.000529 0.006761 -0.000086 18.62732 17.00133 3.91614 -0.000348 -0.001305 -0.000850 17.41927 11.45195 14.72366 0.004950 -0.003877 -0.000070 24.03729 7.63098 3.91624 0.002282 0.003254 0.002504 19.83461 17.69906 5.88863 -0.003356 0.000353 -0.007755 13.21667 6.23677 5.88850 -0.005617 0.007254 -0.006596 13.21671 15.27212 9.32065 -0.005643 -0.006840 0.005729 19.83462 3.80990 9.32051 -0.004112 -0.000427 0.007273 24.03727 13.87794 11.29288 0.002038 -0.002766 -0.002605 17.41923 10.05702 0.48541 0.006305 0.003000 0.000138 24.03788 15.27211 9.32064 0.005730 -0.006959 0.005524 17.42002 3.80990 9.32050 0.003043 -0.000240 0.007771 19.83532 10.05701 0.48541 -0.005232 0.003922 0.000097 13.21731 13.87793 11.29288 -0.002018 -0.002841 -0.002343 18.62727 12.14939 0.48541 0.001424 -0.006184 0.000069 18.62733 4.50761 11.29299 -0.000769 0.001539 0.001634 12.00915 13.18040 9.31993 0.002235 -0.000411 0.004371 25.24545 13.18039 9.31994 -0.002177 -0.000292 0.004195 23.69211 13.67861 12.72848 0.001217 0.008369 -0.001412 16.13193 9.31374 0.38270 0.002919 0.009380 -0.004644 21.11987 3.46587 8.65512 -0.001235 0.003251 0.010774 13.56145 16.55739 8.65507 0.001779 -0.005914 0.013604 18.62736 13.63589 0.38269 -0.003027 -0.006955 -0.004567 18.62733 4.90616 12.72852 -0.002846 -0.003916 0.002237 26.18750 12.23788 8.65354 0.001549 0.005347 0.002114 11.06711 12.23788 8.65353 -0.001527 0.005563 0.001947 16.13472 3.46588 8.65511 0.001129 0.003418 0.011342 23.69317 16.55738 8.65505 -0.001667 -0.005785 0.013609 21.12266 9.31374 0.38269 -0.003764 0.008050 -0.004597 13.56247 13.67858 12.72849 -0.001479 0.008051 -0.001632 13.56250 7.83028 2.48060 -0.007730 0.002878 0.001537 21.12269 12.19517 14.82638 -0.008965 0.001648 0.004499 23.69317 4.95157 6.55398 0.008684 0.011953 0.003213 16.13468 18.04304 6.55395 0.011471 0.002230 0.005838 16.13188 12.19512 14.82640 0.009570 0.001922 0.004408 23.69208 7.83026 2.48060 0.007820 0.002834 0.001777 13.56145 4.95156 6.55394 -0.008580 0.011948 0.003455 21.11990 18.04303 6.55394 -0.011398 0.002441 0.006417 26.18752 9.27103 6.55564 0.001651 -0.003851 -0.003639 11.06707 9.27102 6.55564 -0.001615 -0.003896 -0.003607 18.62731 7.87306 14.82639 -0.001003 0.007076 0.004547 18.62734 16.60277 2.48060 -0.002963 0.003938 -0.001953 18.62732 17.93082 6.55149 0.000292 0.002034 -0.001382 23.63039 6.46687 4.57239 0.000766 0.001215 -0.003079 13.62421 6.46688 4.57238 -0.000700 0.000962 -0.002970 18.62729 12.15377 14.72141 0.000409 0.003739 -0.000021 12.41246 8.56556 4.57267 -0.001228 0.004999 -0.003493 24.84234 7.16661 6.55148 0.002255 0.001435 0.000294 19.83913 10.05484 14.72141 0.002520 -0.001495 -0.000046 17.41569 17.23107 4.57241 -0.001123 -0.000638 -0.004792 17.41544 10.05482 14.72141 -0.001872 -0.001374 -0.000076 24.84213 8.56555 4.57267 0.001313 0.005181 -0.003613 19.83888 17.23108 4.57245 0.001003 -0.000588 -0.004647 12.41226 7.16661 6.55147 -0.002283 0.001317 0.000347 12.41226 14.34235 8.65757 -0.002973 -0.002589 -0.000389 19.83887 4.27787 10.63671 0.002522 0.000223 0.003457 24.84210 12.94338 10.63646 0.002001 -0.005413 0.002236 17.41548 11.45413 0.48767 -0.004153 0.001145 0.000029 23.63031 15.04210 10.63679 0.000284 -0.000638 0.003416 18.62732 3.57812 8.65765 0.000562 -0.001581 0.002052 18.62728 9.35518 0.48766 -0.000637 -0.002866 0.000065 13.62428 15.04209 10.63681 -0.000402 -0.000579 0.003219 19.83915 11.45414 0.48766 0.001824 0.000721 0.000061 17.41570 4.27787 10.63674 -0.001958 0.000288 0.003624 12.41248 12.94338 10.63645 -0.001989 -0.005320 0.002148 24.84234 14.34234 8.65757 0.002869 -0.002642 -0.000159 24.14602 12.62155 13.28446 -0.000397 0.003551 0.009365 15.06752 10.01858 0.32509 0.000837 -0.011214 -0.004144 22.18732 3.64610 9.33562 -0.000956 -0.001668 -0.003156 13.10997 16.73269 7.47191 -0.001796 0.002640 -0.005988 19.76978 14.20524 0.32511 -0.005430 0.006759 -0.004203 17.48472 5.04157 13.28453 0.009504 -0.002382 0.006540 26.56327 12.54515 7.47144 0.006483 -0.006777 0.005959 10.69139 11.22594 9.33719 -0.007999 0.000457 -0.006358 16.20867 2.98718 7.47189 -0.001783 -0.002343 -0.004058 23.00333 17.39163 9.33563 0.002879 -0.002091 -0.003786 21.04451 8.03969 0.32506 0.008350 0.000307 -0.004652 14.25112 14.60037 13.28452 -0.007433 -0.008589 0.005481 14.25102 6.90867 1.92461 -0.004078 0.003842 -0.008035 21.04449 13.46938 14.88399 0.009192 -0.006124 0.004252 23.00342 4.11735 5.87367 -0.003722 -0.005880 -0.002510 16.20874 18.52178 7.73741 -0.002339 -0.002424 -0.006403 15.06761 11.49047 14.88397 -0.004806 0.006983 0.004121 24.14611 8.88752 1.92459 -0.002613 -0.009253 -0.006908 13.10990 4.77625 7.73736 0.002151 -0.000899 -0.004254 22.18722 17.86282 5.87366 0.008553 -0.000258 -0.002550 26.56323 8.96382 7.73765 0.006479 0.006765 -0.005266 10.69131 10.28307 5.87191 -0.007553 -0.001472 0.007228 19.76979 7.30372 14.88401 -0.006384 -0.006171 0.004351 17.48474 16.46732 1.92459 0.009298 0.001965 -0.006482 13.10850 8.88755 1.92460 0.002833 -0.009380 -0.006620 22.18699 11.49050 14.88397 0.004427 0.007204 0.004210 15.06736 17.86284 5.87367 -0.008384 -0.000334 -0.002633 24.14473 4.77625 7.73738 -0.001862 -0.001089 -0.004121 17.48480 7.30366 14.88399 0.007446 -0.005992 0.004190 19.76978 16.46736 1.92465 -0.006651 0.001853 -0.007902 10.69136 8.96381 7.73764 -0.006437 0.006788 -0.005243 26.56328 10.28309 5.87192 0.007555 -0.001559 0.007216 21.04590 18.52176 7.73743 0.002187 -0.002405 -0.006248 14.25121 4.11735 5.87364 0.003879 -0.005802 -0.002379 16.21010 13.46933 14.88401 -0.009146 -0.006240 0.004307 23.00353 6.90866 1.92461 0.003816 0.003873 -0.008040 23.00348 14.60043 13.28450 0.007920 -0.008916 0.005233 16.21004 8.03971 0.32509 -0.008470 -0.000815 -0.004663 14.25132 17.39163 9.33563 -0.002623 -0.002109 -0.003808 21.04596 2.98716 7.47188 0.001636 -0.002399 -0.004349 22.18705 10.01852 0.32510 -0.000089 -0.010655 -0.004073 13.10855 12.62152 13.28445 0.000236 0.003681 0.009426 24.14467 16.73269 7.47190 0.001888 0.002724 -0.005818 15.06727 3.64610 9.33562 0.001414 -0.001728 -0.003213 10.69134 12.54514 7.47143 -0.006482 -0.006764 0.006059 26.56323 11.22595 9.33720 0.007916 0.000536 -0.006432 17.48478 14.20526 0.32507 0.008575 0.005381 -0.004261 19.76977 5.04162 13.28447 -0.006900 -0.001467 0.007711 ----------------------------------------------------------------------------------- total drift: 0.000143 0.000774 0.000869 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1114.87987625 eV energy without entropy= -1114.87987625 energy(sigma->0) = -1114.87987625 d Force = 0.7856946E-03[ 0.532E-03, 0.104E-02] d Energy = 0.7587909E-03 0.269E-04 d Force = 0.5735455E+01[ 0.574E+01, 0.573E+01] d Ewald = 0.5735450E+01 0.466E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.5080: real time 0.5056 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 10.09106 0.00586 -0.00039 0.00586 10.04714 -0.20858 -0.00039 -0.20858 9.81017 FORCES: max atom, RMS 0.039062 0.011378 FORCE total and by dimension 0.142117 0.038565 Stress total and by dimension 17.294535 10.091056 OPT: Flag T OPT: CG Step OPT: CG step OPT: CG curvature 20.328756 OPT: CG step_size 0.005230 -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.1080: real time 0.1086 FEWALD executed in parallel FEWALD: cpu time 0.0040: real time 0.0059 GENKIN: cpu time 0.0080: real time 0.0075 ORTHCH: cpu time 0.6080: real time 0.6087 CHARGE: cpu time 0.3640: real time 0.3633 LOOP+: cpu time 83.7532: real time 83.9060 ----------------------------------------- Iteration 7( 1) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4794 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9922: real time 3.9940 CORREC: cpu time 1.6201: real time 1.6230 CHARGE: cpu time 0.3640: real time 0.3637 -------------------------------------------- LOOP: cpu time 6.4924: real time 6.4988 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1533793E-01 (-0.1320494E-01) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1241538 magnetization -2.5502553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31649.80309601 -Hartree energ DENC = -75293.89281785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.72500859 PAW double counting = 69493.56442478 -70942.44073783 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.47174635 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.36825556 eV energy without entropy = -1105.36825556 energy(sigma->0) = -1105.36825556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 2) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4717 SETDIJ: cpu time 0.0240: real time 0.0258 TRIAL : cpu time 3.9482: real time 3.9509 CORREC: cpu time 1.6441: real time 1.6456 CHARGE: cpu time 0.3640: real time 0.3632 -------------------------------------------- LOOP: cpu time 6.4564: real time 6.4683 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1320505E-01 (-0.1866692E-02) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1106802 magnetization -2.5501660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31649.80309601 -Hartree energ DENC = -75296.51407022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.80067279 PAW double counting = 69495.42962017 -70944.50260035 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7852.74269611 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38146061 eV energy without entropy = -1105.38146061 energy(sigma->0) = -1105.38146061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 3) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4792 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9362: real time 3.9408 CORREC: cpu time 1.6281: real time 1.6258 CHARGE: cpu time 0.3640: real time 0.3651 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4435 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1866976E-02 (-0.3688293E-03) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1178979 magnetization -2.5502450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31649.80309601 -Hartree energ DENC = -75294.29024172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.71587422 PAW double counting = 69495.30420037 -70943.95436725 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.30640632 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38332759 eV energy without entropy = -1105.38332759 energy(sigma->0) = -1105.38332759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 4) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4749 SETDIJ: cpu time 0.0240: real time 0.0251 TRIAL : cpu time 3.9402: real time 3.9452 CORREC: cpu time 1.6241: real time 1.6220 CHARGE: cpu time 0.3600: real time 0.3634 -------------------------------------------- LOOP: cpu time 6.4244: real time 6.4378 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3695730E-03 (-0.2256405E-03) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1154674 magnetization -2.5501892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31649.80309601 -Hartree energ DENC = -75295.07257332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.74450990 PAW double counting = 69496.07805771 -70945.07607509 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.20522947 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38369716 eV energy without entropy = -1105.38369716 energy(sigma->0) = -1105.38369716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 5) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4759 SETDIJ: cpu time 0.0240: real time 0.0250 TRIAL : cpu time 3.9562: real time 3.9600 CORREC: cpu time 1.6201: real time 1.6201 CHARGE: cpu time 0.3600: real time 0.3629 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4510 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2256409E-03 (-0.6042205E-04) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1164159 magnetization -2.5501034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31649.80309601 -Hartree energ DENC = -75294.79900722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.73829715 PAW double counting = 69496.26126788 -70945.12885970 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.60323401 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38392280 eV energy without entropy = -1105.38392280 energy(sigma->0) = -1105.38392280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 6) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4774 SETDIJ: cpu time 0.0280: real time 0.0260 TRIAL : cpu time 3.9482: real time 3.9548 CORREC: cpu time 1.6241: real time 1.6243 CHARGE: cpu time 0.3640: real time 0.3635 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4565 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6046925E-04 (-0.1189332E-04) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1160606 magnetization -2.5501191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31649.80309601 -Hartree energ DENC = -75295.01933948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.74511251 PAW double counting = 69496.50981887 -70945.40523675 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.36195152 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38398327 eV energy without entropy = -1105.38398327 energy(sigma->0) = -1105.38398327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 7) --------------------------------------- POTLOK: cpu time 0.6160: real time 0.6181 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9402: real time 3.9408 CORREC: cpu time 1.6641: real time 1.6658 CHARGE: cpu time 0.3680: real time 0.3712 -------------------------------------------- LOOP: cpu time 6.6164: real time 6.9149 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1182564E-04 (-0.8523850E-05) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1160631 magnetization -2.5500658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31649.80309601 -Hartree energ DENC = -75294.94536132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.74243934 PAW double counting = 69496.49361521 -70945.37449897 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.44780244 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38399510 eV energy without entropy = -1105.38399510 energy(sigma->0) = -1105.38399510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 8) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4805 SETDIJ: cpu time 0.0240: real time 0.0258 TRIAL : cpu time 3.9482: real time 3.9520 CORREC: cpu time 1.6241: real time 1.6236 CHARGE: cpu time 0.3640: real time 0.3629 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4557 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8511968E-05 (-0.1602313E-05) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1163751 magnetization -2.5500923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31649.80309601 -Hartree energ DENC = -75294.87499169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.74058508 PAW double counting = 69496.46826354 -70945.35237758 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.51309607 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38400361 eV energy without entropy = -1105.38400361 energy(sigma->0) = -1105.38400361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 9) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4754 SETDIJ: cpu time 0.0240: real time 0.0256 TRIAL : cpu time 3.9802: real time 3.9829 CORREC: cpu time 1.6241: real time 1.6250 CHARGE: cpu time 0.3640: real time 0.3631 -------------------------------------------- LOOP: cpu time 6.4684: real time 6.4835 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1602923E-05 (-0.9905795E-06) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1162773 magnetization -2.5500726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31649.80309601 -Hartree energ DENC = -75294.90789178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.74243853 PAW double counting = 69496.48813950 -70945.38323327 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.47107128 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38400521 eV energy without entropy = -1105.38400521 energy(sigma->0) = -1105.38400521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 7( 10) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4776 SETDIJ: cpu time 0.0280: real time 0.0254 TRIAL : cpu time 3.9522: real time 3.9562 CORREC: cpu time 1.6201: real time 1.6203 CHARGE: cpu time 0.3600: real time 0.3628 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4501 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.9744690E-06 (-0.4365904E-06) number of electron 731.9999979 magnetization -4.0000004 augmentation part 122.1162062 magnetization -2.5500647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31649.80309601 -Hartree energ DENC = -75294.89645115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.74244513 PAW double counting = 69496.48209592 -70945.37012263 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.48958656 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38400619 eV energy without entropy = -1105.38400619 energy(sigma->0) = -1105.38400619 -------------------------------------------------------------------------------------------------------- average scaling for gradient 0.8132 average (electrostatic) potential at core the test charge radii are 0.9430 0.5201 0.6991 0.7215 (the norm of the test charge is 1.0000) 1 -74.4062 2 -74.3268 3 -74.4031 4 -74.3243 5 -74.3246 6 -74.4072 7 -74.3270 8 -74.4027 9 -74.3220 10 -74.3198 11 -74.3272 12 -74.3265 13 -40.2344 14 -40.2298 15 -40.2337 16 -40.2301 17 -40.2299 18 -40.2381 19 -40.2335 20 -40.2336 21 -40.2332 22 -40.2300 23 -40.2289 24 -40.2343 25 -40.2319 26 -40.2300 27 -40.2286 28 -40.2340 29 -40.2297 30 -40.2320 31 -40.2287 32 -40.2344 33 -40.2332 34 -40.2331 35 -40.2289 36 -40.2367 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0.000 -0.094 153 -0.004 -0.078 0.000 -0.082 154 0.004 0.077 0.000 0.082 155 -0.004 -0.078 0.000 -0.082 156 0.004 0.077 0.000 0.081 ------------------------------------------------ tot -0.069 -1.471 -2.260 -3.800 FORLOC: cpu time 0.1120: real time 0.1096 FORNL : cpu time 4.7843: real time 4.7913 STRESS: cpu time 4.4603: real time 4.4640 FORCOR: cpu time 0.5120: real time 0.5127 OFIELD: cpu time 0.0000: real time 0.0017 --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -9.49617 E6 (eV) : -6.5238 E8 (eV) : -2.9724 % E8 : 31.30 FORVDW: cpu time 1.5281: real time 1.5381 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 552.02890 552.02890 552.02890 Ewald 10552.76415 10554.08211 10542.71441 0.32341 -6.05046 0.01466 Hartree 25099.54708 25100.74293 25094.60187 0.16399 -2.77088 0.01634 E(xc) -3361.85086 -3361.85084 -3361.87471 0.00054 -0.01572 0.00006 Local -44645.66544-44647.54573-44631.19080 -0.45843 8.70536 -0.03028 n-local -1701.07582 -1700.85947 -1700.86185 -0.00132 0.21671 -0.00099 augment 1436.88277 1436.76407 1436.99721 -0.00143 0.03708 -0.00140 Kinetic 12083.05000 12082.26442 12082.93909 -0.01362 -0.36224 0.00104 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -5.49298 -5.49392 -5.49229 -0.00003 0.00005 -0.00000 ------------------------------------------------------------------------------------- Total 10.18779 10.13248 9.86184 0.01311 -0.24011 -0.00057 in kB 3.57154 3.55215 3.45727 0.00460 -0.08417 -0.00020 external pressure = 3.53 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 4570.19 direct lattice vectors reciprocal lattice vectors 18.627300000 0.000000000 0.000000000 0.053684646 -0.030994845 -0.021916665 9.313650000 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-0.002200 10.69123 11.22609 9.33705 -0.009310 -0.011288 0.005201 16.20863 2.98724 7.47208 -0.000203 -0.009060 -0.020579 23.00337 17.39159 9.33557 0.002328 -0.001341 -0.002839 21.04466 8.03987 0.32491 0.002481 -0.018450 -0.004187 14.25098 14.60033 13.28468 -0.004953 -0.004525 0.002041 14.25082 6.90879 1.92449 0.005709 -0.010046 -0.010189 21.04464 13.46931 14.88414 0.004025 0.000017 0.003216 23.00355 4.11751 5.87382 -0.016194 -0.021270 -0.015094 16.20871 18.52177 7.73739 -0.002107 -0.003762 -0.010009 15.06769 11.49071 14.88411 -0.019517 -0.008542 0.003691 24.14614 8.88735 1.92444 0.000675 -0.002142 -0.005647 13.10994 4.77625 7.73729 0.001588 -0.001041 -0.003142 22.18704 17.86286 5.87382 0.028755 -0.003523 -0.015529 26.56340 8.96391 7.73751 0.005617 0.000522 0.004482 10.69114 10.28295 5.87204 -0.007908 0.007856 -0.002780 19.76960 7.30366 14.88416 0.008452 -0.008149 0.003626 17.48485 16.46742 1.92443 0.001801 0.001468 -0.004434 13.10846 8.88739 1.92445 -0.000337 -0.002684 -0.004988 22.18692 11.49073 14.88411 0.018015 -0.007695 0.003685 15.06754 17.86288 5.87381 -0.028490 -0.003561 -0.015524 24.14470 4.77625 7.73731 -0.001225 -0.001319 -0.002684 17.48498 7.30359 14.88414 -0.005442 -0.006901 0.003353 19.76960 16.46748 1.92452 0.006809 0.000642 -0.008540 10.69119 8.96390 7.73750 -0.005626 0.000545 0.004625 26.56345 10.28297 5.87205 0.007868 0.007621 -0.002675 21.04593 18.52175 7.73742 0.001958 -0.003977 -0.010421 14.25108 4.11751 5.87379 0.016296 -0.021029 -0.015046 16.20995 13.46926 14.88416 -0.004199 -0.000028 0.003295 23.00373 6.90879 1.92450 -0.006201 -0.010347 -0.010515 23.00362 14.60040 13.28467 0.005976 -0.005553 0.001185 16.20988 8.03990 0.32494 -0.002287 -0.021282 -0.004251 14.25128 17.39159 9.33557 -0.002057 -0.001277 -0.002824 21.04600 2.98722 7.47205 0.000198 -0.009007 -0.020544 22.18705 10.01835 0.32495 0.003680 -0.002434 -0.003031 13.10856 12.62178 13.28455 -0.008131 -0.015164 0.014240 24.14458 16.73268 7.47213 0.010141 0.005553 -0.026793 15.06730 3.64608 9.33557 -0.000301 -0.001470 -0.002036 10.69116 12.54506 7.47155 -0.005204 -0.001163 -0.001974 26.56339 11.22609 9.33706 0.009136 -0.010935 0.004943 17.48494 14.20534 0.32492 -0.002230 0.005476 -0.003323 19.76960 5.04152 13.28461 0.006267 -0.000345 0.008182 ----------------------------------------------------------------------------------- total drift: -0.000005 -0.000048 0.000915 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1114.88017174 eV energy without entropy= -1114.88017174 energy(sigma->0) = -1114.88017174 d Force = 0.2978381E-03[ 0.397E-04, 0.556E-03] d Energy = 0.2954885E-03 0.235E-05 d Force = 0.6002159E+01[ 0.600E+01, 0.600E+01] d Ewald = 0.6002158E+01 0.125E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.5040: real time 0.5060 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 10.18779 0.01311 -0.00057 0.01311 10.13248 -0.24011 -0.00057 -0.24011 9.86184 FORCES: max atom, RMS 0.040263 0.015103 FORCE total and by dimension 0.188638 0.035953 Stress total and by dimension 17.430709 10.187785 OPT: Flag T OPT: CG Step OPT: CG fdstep OPT: CG gam 0.705194 -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.1080: real time 0.1080 FEWALD executed in parallel FEWALD: cpu time 0.0080: real time 0.0062 GENKIN: cpu time 0.0080: real time 0.0075 ORTHCH: cpu time 0.6080: real time 0.6089 CHARGE: cpu time 0.3640: real time 0.3649 LOOP+: cpu time 77.7249: real time 78.1534 ----------------------------------------- Iteration 8( 1) --------------------------------------- POTLOK: cpu time 0.4840: real time 0.4811 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9562: real time 3.9620 CORREC: cpu time 1.6201: real time 1.6193 CHARGE: cpu time 0.3600: real time 0.3619 -------------------------------------------- LOOP: cpu time 6.4564: real time 6.4630 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1375435E-01 (-0.1078291E-01) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1193652 magnetization -2.5501915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31641.30972445 -Hartree energ DENC = -75288.49966645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.73492663 PAW double counting = 69493.98671314 -70942.82876660 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7852.41769913 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37025086 eV energy without entropy = -1105.37025086 energy(sigma->0) = -1105.37025086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 2) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4736 SETDIJ: cpu time 0.0240: real time 0.0252 TRIAL : cpu time 3.9562: real time 3.9570 CORREC: cpu time 1.6241: real time 1.6266 CHARGE: cpu time 0.3600: real time 0.3617 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4542 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1078426E-01 (-0.2327104E-02) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1046404 magnetization -2.5500747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31641.30972445 -Hartree energ DENC = -75285.98921913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.67952604 PAW double counting = 69491.95945909 -70941.14303896 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.54200371 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38103513 eV energy without entropy = -1105.38103513 energy(sigma->0) = -1105.38103513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 3) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4821 SETDIJ: cpu time 0.0280: real time 0.0254 TRIAL : cpu time 3.9482: real time 3.9541 CORREC: cpu time 1.6481: real time 1.6487 CHARGE: cpu time 0.3640: real time 0.3619 -------------------------------------------- LOOP: cpu time 6.4724: real time 6.4797 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2326810E-02 (-0.7244401E-03) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1197208 magnetization -2.5502097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31641.30972445 -Hartree energ DENC = -75285.41800594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.67070737 PAW double counting = 69491.25354867 -70939.61930416 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.92454942 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38336194 eV energy without entropy = -1105.38336194 energy(sigma->0) = -1105.38336194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 4) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4723 SETDIJ: cpu time 0.0240: real time 0.0252 TRIAL : cpu time 3.9442: real time 3.9446 CORREC: cpu time 1.6481: real time 1.6510 CHARGE: cpu time 0.3640: real time 0.3630 -------------------------------------------- LOOP: cpu time 6.4524: real time 6.4677 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7248789E-03 (-0.2799786E-03) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1168004 magnetization -2.5500331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31641.30972445 -Hartree energ DENC = -75287.84425352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.75432916 PAW double counting = 69492.16050586 -70941.13194732 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7852.97696254 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38408682 eV energy without entropy = -1105.38408682 energy(sigma->0) = -1105.38408682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 5) --------------------------------------- POTLOK: cpu time 0.4960: real time 0.4942 SETDIJ: cpu time 0.0240: real time 0.0254 TRIAL : cpu time 3.9362: real time 3.9421 CORREC: cpu time 1.6201: real time 1.6207 CHARGE: cpu time 0.3680: real time 0.3656 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4697 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2803128E-03 (-0.5046533E-04) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1156953 magnetization -2.5502929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31641.30972445 -Hartree energ DENC = -75287.02246795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.71274949 PAW double counting = 69491.14927510 -70940.04012562 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.83803969 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38436713 eV energy without entropy = -1105.38436713 energy(sigma->0) = -1105.38436713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 6) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4714 SETDIJ: cpu time 0.0240: real time 0.0259 TRIAL : cpu time 3.9442: real time 3.9456 CORREC: cpu time 1.6241: real time 1.6249 CHARGE: cpu time 0.3600: real time 0.3637 -------------------------------------------- LOOP: cpu time 6.4244: real time 6.4574 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.5051802E-04 (-0.3510590E-04) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1163927 magnetization -2.5502325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31641.30972445 -Hartree energ DENC = -75286.91039943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.70748001 PAW double counting = 69490.97274680 -70939.82446015 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.98402641 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38441765 eV energy without entropy = -1105.38441765 energy(sigma->0) = -1105.38441765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 7) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4747 SETDIJ: cpu time 0.0240: real time 0.0252 TRIAL : cpu time 3.9442: real time 3.9508 CORREC: cpu time 1.6281: real time 1.6263 CHARGE: cpu time 0.3600: real time 0.3628 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4488 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3531552E-04 (-0.1285087E-04) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1161388 magnetization -2.5503485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31641.30972445 -Hartree energ DENC = -75287.11088677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.71519957 PAW double counting = 69491.00179198 -70939.88651944 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.75827985 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38445296 eV energy without entropy = -1105.38445296 energy(sigma->0) = -1105.38445296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 8) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4733 SETDIJ: cpu time 0.0280: real time 0.0257 TRIAL : cpu time 3.9482: real time 3.9550 CORREC: cpu time 1.6241: real time 1.6247 CHARGE: cpu time 0.3640: real time 0.3630 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4490 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1281089E-04 (-0.2346592E-05) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1165172 magnetization -2.5503293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31641.30972445 -Hartree energ DENC = -75287.08283378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.71645322 PAW double counting = 69490.95027724 -70939.82037644 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.80222755 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38446577 eV energy without entropy = -1105.38446577 energy(sigma->0) = -1105.38446577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 9) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4694 SETDIJ: cpu time 0.0240: real time 0.0255 TRIAL : cpu time 3.9562: real time 3.9616 CORREC: cpu time 1.6201: real time 1.6193 CHARGE: cpu time 0.3640: real time 0.3633 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4609 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2337067E-05 (-0.2067588E-05) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1163688 magnetization -2.5503531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31641.30972445 -Hartree energ DENC = -75287.09868943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.71742995 PAW double counting = 69490.94955609 -70939.83706054 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.76994572 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38446811 eV energy without entropy = -1105.38446811 energy(sigma->0) = -1105.38446811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 10) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4721 SETDIJ: cpu time 0.0240: real time 0.0252 TRIAL : cpu time 3.9682: real time 3.9687 CORREC: cpu time 1.6201: real time 1.6230 CHARGE: cpu time 0.3640: real time 0.3638 -------------------------------------------- LOOP: cpu time 6.4484: real time 6.4624 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2090921E-05 (-0.7725067E-06) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1162469 magnetization -2.5503475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31641.30972445 -Hartree energ DENC = -75287.02395403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.71496814 PAW double counting = 69490.89835295 -70939.78107199 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.84700683 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38447020 eV energy without entropy = -1105.38447020 energy(sigma->0) = -1105.38447020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 8( 11) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4720 SETDIJ: cpu time 0.0280: real time 0.0257 TRIAL : cpu time 3.9642: real time 3.9673 CORREC: cpu time 1.6241: real time 1.6273 CHARGE: cpu time 0.3600: real time 0.3615 -------------------------------------------- LOOP: cpu time 6.4484: real time 6.4660 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.7797789E-06 (-0.4144160E-06) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1164496 magnetization -2.5503730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31641.30972445 -Hartree energ DENC = -75287.04017730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.71522573 PAW double counting = 69490.90765511 -70939.78236897 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.83904709 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38447098 eV energy without entropy = -1105.38447098 energy(sigma->0) = -1105.38447098 -------------------------------------------------------------------------------------------------------- average scaling for gradient 0.7967 average (electrostatic) potential at core the test charge radii are 0.9430 0.5201 0.6991 0.7215 (the norm of the test charge is 1.0000) 1 -74.4010 2 -74.3266 3 -74.4052 4 -74.3210 5 -74.3216 6 -74.4020 7 -74.3267 8 -74.4047 9 -74.3199 10 -74.3178 11 -74.3261 12 -74.3252 13 -40.2349 14 -40.2317 15 -40.2362 16 -40.2330 17 -40.2315 18 -40.2369 19 -40.2359 20 -40.2359 21 -40.2358 22 -40.2330 23 -40.2326 24 -40.2350 25 -40.2339 26 -40.2317 27 -40.2324 28 -40.2349 29 -40.2317 30 -40.2339 31 -40.2323 32 -40.2356 33 -40.2332 34 -40.2332 35 -40.2325 36 -40.2385 37 -57.4838 38 -57.4816 39 -57.5083 40 -57.5083 41 -57.5080 42 -57.5080 43 -57.5086 44 -57.5102 45 -57.5085 46 -57.5083 47 -57.4832 48 -57.4815 49 -57.4839 50 -57.4832 51 -57.5098 52 -57.5083 53 -57.4838 54 -57.4837 55 -57.5086 56 -57.5098 57 -57.5085 58 -57.5101 59 -57.5097 60 -57.5096 61 -59.9595 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96 -0.000 -0.001 0.000 -0.001 97 -0.000 0.001 0.000 0.000 98 -0.000 -0.000 0.000 -0.001 99 -0.000 -0.001 0.000 -0.001 100 0.000 0.001 0.000 0.002 101 -0.000 0.001 0.000 0.000 102 -0.001 -0.000 0.000 -0.001 103 -0.000 -0.001 0.000 -0.002 104 -0.000 0.001 0.000 0.000 105 -0.000 -0.000 0.000 -0.000 106 -0.000 0.001 0.000 0.001 107 -0.000 -0.001 0.000 -0.001 108 -0.000 0.001 0.000 0.000 109 0.004 0.078 0.000 0.082 110 -0.004 -0.078 0.000 -0.082 111 -0.005 -0.089 0.000 -0.094 112 -0.005 -0.089 0.000 -0.094 113 0.004 0.077 0.000 0.082 114 -0.004 -0.078 0.000 -0.082 115 -0.004 -0.078 0.000 -0.082 116 0.004 0.077 0.000 0.082 117 -0.005 -0.089 0.000 -0.094 118 -0.005 -0.089 0.000 -0.094 119 0.004 0.078 0.000 0.082 120 -0.004 -0.078 0.000 -0.082 121 0.004 0.078 0.000 0.082 122 -0.004 -0.078 0.000 -0.082 123 -0.005 -0.089 0.000 -0.094 124 -0.005 -0.089 0.000 -0.093 125 0.004 0.078 0.000 0.082 126 -0.004 -0.078 0.000 -0.082 127 -0.005 -0.089 0.000 -0.094 128 -0.005 -0.089 0.000 -0.094 129 0.004 0.077 0.000 0.081 130 -0.004 -0.078 0.000 -0.082 131 0.004 0.077 0.000 0.082 132 -0.004 -0.078 0.000 -0.082 133 -0.004 -0.078 0.000 -0.082 134 0.004 0.078 0.000 0.082 135 -0.005 -0.089 0.000 -0.094 136 -0.005 -0.089 0.000 -0.094 137 -0.004 -0.078 0.000 -0.082 138 0.004 0.077 0.000 0.081 139 0.004 0.077 0.000 0.081 140 -0.004 -0.078 0.000 -0.082 141 -0.005 -0.089 0.000 -0.094 142 -0.005 -0.089 0.000 -0.094 143 -0.004 -0.078 0.000 -0.082 144 0.004 0.077 0.000 0.082 145 -0.004 -0.078 0.000 -0.082 146 0.004 0.078 0.000 0.082 147 -0.005 -0.089 0.000 -0.093 148 -0.005 -0.089 0.000 -0.094 149 -0.004 -0.078 0.000 -0.082 150 0.004 0.078 0.000 0.082 151 -0.005 -0.089 0.000 -0.094 152 -0.005 -0.089 0.000 -0.094 153 -0.004 -0.078 0.000 -0.082 154 0.004 0.077 0.000 0.082 155 -0.004 -0.078 0.000 -0.082 156 0.004 0.077 0.000 0.081 ------------------------------------------------ tot -0.069 -1.471 -2.260 -3.800 FORLOC: cpu time 0.1080: real time 0.1096 FORNL : cpu time 4.6723: real time 4.6769 STRESS: cpu time 4.4803: real time 4.4835 FORCOR: cpu time 0.5160: real time 0.5174 OFIELD: cpu time 0.0000: real time 0.0017 --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -9.49593 E6 (eV) : -6.5237 E8 (eV) : -2.9723 % E8 : 31.30 FORVDW: cpu time 1.5321: real time 1.5385 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 552.02890 552.02890 552.02890 Ewald 10549.60136 10551.38065 10540.08520 0.18526 -5.66754 0.02383 Hartree 25096.70977 25098.24807 25092.12559 0.15103 -2.41137 0.01964 E(xc) -3361.82905 -3361.82910 -3361.85216 0.00010 -0.01563 0.00009 Local -44639.68731-44642.31503-44626.10418 -0.34263 7.94146 -0.04063 n-local -1701.03548 -1700.81978 -1700.80999 0.00027 0.22569 -0.00096 augment 1436.88823 1436.77028 1436.99758 -0.00087 0.03347 -0.00142 Kinetic 12082.91153 12082.07292 12082.80726 0.00140 -0.35692 -0.00071 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -5.49462 -5.49566 -5.49389 -0.00002 0.00004 -0.00000 ------------------------------------------------------------------------------------- Total 10.09331 10.04124 9.78429 -0.00546 -0.25079 -0.00017 in kB 3.53842 3.52017 3.43009 -0.00191 -0.08792 -0.00006 external pressure = 3.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 4570.19 direct lattice vectors reciprocal lattice vectors 18.627300000 0.000000000 0.000000000 0.053684646 -0.030994845 -0.021916665 9.313650000 16.131715004 0.000000000 0.000000000 0.061989689 -0.021916665 9.313650000 5.377238335 15.209126762 0.000000000 0.000000000 0.065749994 length of vectors 18.627300000 18.627300000 18.627300000 0.065749994 0.065749994 0.065749994 FORCES acting on ions: Electron-Ion Ewald-Force Non-Local-Force 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----------------------------------------------------------------------------------- total drift: -0.001290 0.004898 0.000760 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1114.88039753 eV energy without entropy= -1114.88039753 energy(sigma->0) = -1114.88039753 d Force = 0.2285736E-03[-0.219E-03, 0.676E-03] d Energy = 0.2257985E-03 0.278E-05 d Force = 0.8493375E+01[ 0.849E+01, 0.849E+01] d Ewald = 0.8493372E+01 0.379E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.5080: real time 0.5084 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 10.09331 -0.00546 -0.00017 -0.00546 10.04124 -0.25079 -0.00017 -0.25079 9.78429 FORCES: max atom, RMS 0.033318 0.010152 FORCE total and by dimension 0.126799 0.026872 Stress total and by dimension 17.278879 10.093311 OPT: Flag T OPT: CG Step OPT: CG step OPT: CG curvature 35.768713 OPT: CG step_size -0.001222 -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.1080: real time 0.1085 FEWALD executed in parallel FEWALD: cpu time 0.0080: real time 0.0059 GENKIN: cpu time 0.0080: real time 0.0075 ORTHCH: cpu time 0.6080: real time 0.6084 CHARGE: cpu time 0.3600: real time 0.3623 LOOP+: cpu time 83.8732: real time 84.0710 ----------------------------------------- Iteration 9( 1) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4800 SETDIJ: cpu time 0.0240: real time 0.0252 TRIAL : cpu time 3.9522: real time 3.9541 CORREC: cpu time 1.6201: real time 1.6244 CHARGE: cpu time 0.3640: real time 0.3630 -------------------------------------------- LOOP: cpu time 6.4524: real time 6.4601 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.8838233E-03 (-0.6483778E-03) number of electron 731.9999980 magnetization -4.0000004 augmentation part 122.1161579 magnetization -2.5503222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31643.38518121 -Hartree energ DENC = -75288.63237948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.71774157 PAW double counting = 69491.77220200 -70940.66061127 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.31023749 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38358638 eV energy without entropy = -1105.38358638 energy(sigma->0) = -1105.38358638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 2) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4739 SETDIJ: cpu time 0.0240: real time 0.0260 TRIAL : cpu time 3.9402: real time 3.9399 CORREC: cpu time 1.6201: real time 1.6243 CHARGE: cpu time 0.3640: real time 0.3645 -------------------------------------------- LOOP: cpu time 6.4244: real time 6.4379 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6480772E-03 (-0.1399711E-03) number of electron 731.9999980 magnetization -4.0000004 augmentation part 122.1185176 magnetization -2.5504240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31643.38518121 -Hartree energ DENC = -75289.26097919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.73257427 PAW double counting = 69492.06367505 -70940.89708604 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.75211684 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38423445 eV energy without entropy = -1105.38423445 energy(sigma->0) = -1105.38423445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 3) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4732 SETDIJ: cpu time 0.0240: real time 0.0254 TRIAL : cpu time 3.9442: real time 3.9472 CORREC: cpu time 1.6281: real time 1.6269 CHARGE: cpu time 0.3640: real time 0.3655 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4493 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1400132E-03 (-0.4027704E-04) number of electron 731.9999980 magnetization -4.0000004 augmentation part 122.1157561 magnetization -2.5503303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31643.38518121 -Hartree energ DENC = -75289.25466711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.72931931 PAW double counting = 69492.14490054 -70941.12435708 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.60926843 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38437447 eV energy without entropy = -1105.38437447 energy(sigma->0) = -1105.38437447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 4) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4814 SETDIJ: cpu time 0.0240: real time 0.0257 TRIAL : cpu time 3.9442: real time 3.9476 CORREC: cpu time 1.6281: real time 1.6287 CHARGE: cpu time 0.3640: real time 0.3630 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4543 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4020489E-04 (-0.1724417E-04) number of electron 731.9999980 magnetization -4.0000004 augmentation part 122.1159482 magnetization -2.5503972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31643.38518121 -Hartree energ DENC = -75288.80855482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.71388423 PAW double counting = 69491.99458425 -70940.86451636 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.14951028 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38441467 eV energy without entropy = -1105.38441467 energy(sigma->0) = -1105.38441467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 5) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4726 SETDIJ: cpu time 0.0280: real time 0.0251 TRIAL : cpu time 3.9442: real time 3.9492 CORREC: cpu time 1.6521: real time 1.6535 CHARGE: cpu time 0.3640: real time 0.3644 -------------------------------------------- LOOP: cpu time 6.4604: real time 6.4768 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1716563E-04 (-0.3226621E-05) number of electron 731.9999980 magnetization -4.0000004 augmentation part 122.1166240 magnetization -2.5503352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31643.38518121 -Hartree energ DENC = -75288.94337301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.72165877 PAW double counting = 69492.20616568 -70941.07213895 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.02644262 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38443184 eV energy without entropy = -1105.38443184 energy(sigma->0) = -1105.38443184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 6) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4739 SETDIJ: cpu time 0.0240: real time 0.0250 TRIAL : cpu time 3.9642: real time 3.9676 CORREC: cpu time 1.6281: real time 1.6298 CHARGE: cpu time 0.3640: real time 0.3635 -------------------------------------------- LOOP: cpu time 6.4564: real time 6.4707 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3252484E-05 (-0.2096423E-05) number of electron 731.9999980 magnetization -4.0000004 augmentation part 122.1163886 magnetization -2.5503357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31643.38518121 -Hartree energ DENC = -75289.02812290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.72508933 PAW double counting = 69492.28030138 -70941.17366086 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.91774034 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38443509 eV energy without entropy = -1105.38443509 energy(sigma->0) = -1105.38443509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 7) --------------------------------------- POTLOK: cpu time 0.5000: real time 0.4969 SETDIJ: cpu time 0.0240: real time 0.0255 TRIAL : cpu time 3.9802: real time 3.9819 CORREC: cpu time 1.6241: real time 1.6270 CHARGE: cpu time 0.3640: real time 0.3654 -------------------------------------------- LOOP: cpu time 6.4924: real time 6.5052 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2064466E-05 (-0.6241228E-06) number of electron 731.9999980 magnetization -4.0000004 augmentation part 122.1162949 magnetization -2.5503241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31643.38518121 -Hartree energ DENC = -75288.95984545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.72247423 PAW double counting = 69492.25737091 -70941.14053564 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.99359949 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38443716 eV energy without entropy = -1105.38443716 energy(sigma->0) = -1105.38443716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 9( 8) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4793 SETDIJ: cpu time 0.0280: real time 0.0253 TRIAL : cpu time 3.9602: real time 3.9746 CORREC: cpu time 1.6281: real time 1.6285 CHARGE: cpu time 0.3640: real time 0.3623 -------------------------------------------- LOOP: cpu time 6.4604: real time 6.4915 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6453338E-06 (-0.1576190E-06) number of electron 731.9999980 magnetization -4.0000004 augmentation part 122.1164829 magnetization -2.5503032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31643.38518121 -Hartree energ DENC = -75288.94726118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.72149410 PAW double counting = 69492.25597486 -70941.13545202 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.00889185 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38443780 eV energy without entropy = -1105.38443780 energy(sigma->0) = -1105.38443780 -------------------------------------------------------------------------------------------------------- average scaling for gradient 0.7982 average (electrostatic) potential at core the test charge radii are 0.9430 0.5201 0.6991 0.7215 (the norm of the test charge is 1.0000) 1 -74.4021 2 -74.3256 3 -74.4045 4 -74.3231 5 -74.3235 6 -74.4030 7 -74.3257 8 -74.4040 9 -74.3210 10 -74.3190 11 -74.3260 12 -74.3253 13 -40.2347 14 -40.2313 15 -40.2356 16 -40.2323 17 -40.2311 18 -40.2372 19 -40.2353 20 -40.2353 21 -40.2351 22 -40.2323 23 -40.2317 24 -40.2348 25 -40.2334 26 -40.2313 27 -40.2314 28 -40.2347 29 -40.2312 30 -40.2334 31 -40.2314 32 -40.2353 33 -40.2332 34 -40.2332 35 -40.2316 36 -40.2380 37 -57.4838 38 -57.4814 39 -57.5082 40 -57.5081 41 -57.5079 42 -57.5079 43 -57.5083 44 -57.5102 45 -57.5083 46 -57.5081 47 -57.4832 48 -57.4814 49 -57.4837 50 -57.4832 51 -57.5097 52 -57.5081 53 -57.4836 54 -57.4837 55 -57.5084 56 -57.5097 57 -57.5083 58 -57.5101 59 -57.5095 60 -57.5095 61 -59.9596 62 -59.9589 63 -59.9625 64 -59.9641 65 -59.9590 66 -59.9592 67 -59.9588 68 -59.9588 69 -59.9630 70 -59.9639 71 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OFIELD: cpu time 0.0000: real time 0.0017 --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -9.49599 E6 (eV) : -6.5237 E8 (eV) : -2.9723 % E8 : 31.30 FORVDW: cpu time 1.5281: real time 1.5382 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 552.02890 552.02890 552.02890 Ewald 10550.37409 10552.04045 10540.72816 0.21903 -5.76076 0.02159 Hartree 25097.40140 25098.85557 25092.72831 0.15424 -2.49992 0.01881 E(xc) -3361.83353 -3361.83356 -3361.85683 0.00021 -0.01566 0.00008 Local -44641.14257-44643.58625-44627.34187 -0.37092 8.12858 -0.03807 n-local -1701.03090 -1700.81393 -1700.80979 -0.00032 0.22279 -0.00108 augment 1436.88784 1436.76957 1436.99838 -0.00101 0.03425 -0.00141 Kinetic 12082.93880 12082.11193 12082.83351 -0.00227 -0.35806 -0.00035 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -5.49422 -5.49524 -5.49350 -0.00002 0.00004 -0.00000 ------------------------------------------------------------------------------------- Total 10.12981 10.07746 9.81527 -0.00106 -0.24874 -0.00043 in kB 3.55122 3.53286 3.44095 -0.00037 -0.08720 -0.00015 external pressure = 3.51 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 4570.19 direct lattice vectors reciprocal lattice vectors 18.627300000 0.000000000 0.000000000 0.053684646 -0.030994845 -0.021916665 9.313650000 16.131715004 0.000000000 0.000000000 0.061989689 -0.021916665 9.313650000 5.377238335 15.209126762 0.000000000 0.000000000 0.065749994 length of vectors 18.627300000 18.627300000 18.627300000 0.065749994 0.065749994 0.065749994 FORCES acting on ions: Electron-Ion Ewald-Force Non-Local-Force ----------------------------------------------------------------------------------------------- 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-.241E+03 -.433E+02 -.234E+01 -.692E+01 ----------------------------------------------------------------------------------------------- -.644E-02 0.655E-01 0.724E-01 -.512E-12 -.202E-11 0.242E-11 0.589E-02 -.638E-01 -.718E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 23.89686 18.46661 6.60398 0.000026 0.000064 0.000684 14.58726 14.51130 15.20915 0.000623 0.000997 -0.000007 22.67134 19.17411 8.60515 0.000869 -0.000757 -0.001391 13.35361 12.37475 15.20908 -0.001033 -0.001656 -0.000089 23.90091 12.37479 15.20907 0.001113 -0.001880 -0.000096 13.35775 18.46661 6.60403 0.000198 0.000016 0.000648 22.66737 14.51134 15.20915 -0.000717 0.001190 -0.000007 5.26967 3.04242 8.60524 -0.000668 -0.000808 -0.001431 19.86107 5.37728 15.20911 0.002255 0.000055 0.000044 9.31365 10.04220 8.61198 0.000012 -0.001421 0.002315 26.70752 21.50891 15.20913 -0.001311 -0.000004 0.000011 9.31365 11.46653 6.59747 0.000011 0.000825 -0.001158 25.17850 14.53681 7.64146 0.000737 -0.000731 0.001656 20.78080 11.99780 0.46024 0.000076 0.000143 -0.000491 16.47379 4.43314 11.15824 -0.001381 -0.000125 0.002219 12.07618 12.05019 11.15815 -0.001560 -0.002856 0.001915 18.62728 8.26783 0.46022 -0.000066 -0.000507 -0.000519 18.62732 3.18974 7.64144 -0.000016 -0.000116 0.003062 23.02488 15.78021 11.15828 0.001381 -0.001064 0.000591 14.22971 15.78020 11.15830 -0.001417 -0.001116 0.000576 20.78075 4.43316 11.15824 0.001066 -0.000099 0.002170 25.17841 12.05020 11.15817 0.001554 -0.002870 0.001937 16.47379 11.99780 0.46023 -0.000888 0.000443 -0.000487 12.07611 14.53682 7.64146 -0.000762 -0.000707 0.001559 12.07610 6.97217 7.56757 -0.000922 0.000960 -0.001408 16.47380 9.51114 14.74885 -0.000344 -0.000109 0.000485 25.17841 9.45872 4.05095 0.001670 0.003312 -0.002213 20.78074 17.07578 4.05090 0.000820 0.000193 -0.001950 20.78080 9.51116 14.74885 0.000432 -0.000221 0.000480 25.17851 6.97218 7.56758 0.000911 0.000977 -0.001436 12.07618 9.45873 4.05096 -0.001640 0.003256 -0.002157 16.47380 17.07578 4.05090 -0.001301 0.000172 -0.002067 23.02496 5.72881 4.05087 0.001427 0.001222 -0.000570 14.22964 5.72882 4.05085 -0.001424 0.001213 -0.000602 18.62729 13.24113 14.74886 0.000034 0.000765 0.000524 18.62732 18.31921 7.56770 -0.000022 0.000273 -0.002615 17.42006 17.69911 5.88834 0.005665 0.001719 -0.002068 24.03816 6.23701 5.88826 0.004524 0.003794 -0.001984 13.21730 7.63120 3.91606 -0.002450 0.000204 0.004017 19.83533 11.45194 14.72363 -0.003942 -0.001030 0.000882 12.00904 8.32879 5.88913 0.002348 -0.003208 -0.002807 25.24555 8.32879 5.88913 -0.002324 -0.003032 -0.002995 18.62730 9.35959 14.72364 0.000281 0.003926 0.000888 18.62731 17.00114 3.91579 0.000051 0.001992 0.004714 17.41928 11.45192 14.72364 0.004243 -0.000781 0.000878 24.03729 7.63118 3.91607 0.002496 0.000342 0.003908 19.83457 17.69912 5.88835 -0.005759 0.001666 -0.002209 13.21644 6.23701 5.88824 -0.004504 0.003766 -0.002024 13.21647 15.27188 9.32088 -0.002901 -0.003045 0.004737 19.83455 3.80984 9.32077 -0.003609 -0.000615 0.005119 24.03727 13.87774 11.29305 0.001813 0.001114 -0.004237 17.41926 10.05702 0.48544 0.002442 0.002889 -0.000864 24.03813 15.27187 9.32086 0.002854 -0.002990 0.004777 17.42007 3.80985 9.32077 0.003902 -0.000722 0.004731 19.83530 10.05703 0.48543 -0.003637 0.002010 -0.000861 13.21732 13.87773 11.29306 -0.001871 0.001132 -0.004305 18.62729 12.14937 0.48543 -0.001413 -0.004097 -0.000871 18.62731 4.50780 11.29336 0.000402 -0.002046 -0.004975 12.00908 13.18016 9.31997 0.002151 0.002911 0.002893 25.24552 13.18016 9.31998 -0.002110 0.002766 0.003074 23.69216 13.67874 12.72865 0.007032 -0.005129 0.006143 16.13185 9.31382 0.38253 0.002233 -0.005779 -0.005647 21.11985 3.46590 8.65534 -0.006948 -0.003263 -0.005857 13.56144 16.55726 8.65534 -0.008611 -0.008040 -0.006514 18.62732 13.63592 0.38253 0.002933 0.000856 -0.005550 18.62728 4.90610 12.72877 0.002178 -0.002138 0.009534 26.18770 12.23789 8.65353 0.006980 -0.002111 0.002215 11.06691 12.23789 8.65352 -0.006990 -0.002176 0.002374 16.13474 3.46591 8.65535 0.006944 -0.003358 -0.005961 23.69319 16.55726 8.65532 0.008842 -0.008057 -0.006606 21.12272 9.31380 0.38252 -0.001540 -0.004411 -0.005605 13.56242 13.67870 12.72866 -0.006850 -0.004740 0.006063 13.56235 7.83034 2.48044 -0.001177 -0.004844 -0.006338 21.12267 12.19527 14.82655 0.003632 -0.004325 0.005530 23.69336 4.95178 6.55400 -0.003303 0.001332 -0.013323 16.13487 18.04310 6.55401 -0.005311 -0.004045 -0.013819 16.13191 12.19522 14.82656 -0.003705 -0.004659 0.005465 23.69223 7.83031 2.48044 0.001266 -0.004772 -0.006261 13.56126 4.95178 6.55397 0.003567 0.001302 -0.013425 21.11972 18.04309 6.55402 0.005259 -0.004108 -0.013910 26.18771 9.27106 6.55562 0.006936 0.001461 -0.000913 11.06688 9.27105 6.55562 -0.006909 0.001483 -0.000953 18.62729 7.87303 14.82656 0.001177 -0.000836 0.005586 18.62729 16.60284 2.48036 0.002266 0.002099 -0.009641 18.62732 17.93091 6.55139 -0.000191 0.000807 -0.005407 23.63047 6.46706 4.57216 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0.002242 0.005913 14.25125 4.11730 5.87366 -0.003727 0.006560 0.001832 16.20982 13.46922 14.88429 0.000992 0.006473 0.003274 23.00375 6.90871 1.92429 0.001711 -0.001280 -0.001383 23.00377 14.60031 13.28477 -0.001409 0.005984 0.004311 16.20977 8.03970 0.32480 0.000651 -0.000114 -0.003069 14.25124 17.39155 9.33550 0.003306 0.002016 0.005320 21.04602 2.98713 7.47186 -0.001411 0.002318 0.006430 22.18711 10.01823 0.32484 0.004782 0.003606 -0.003039 13.10845 12.62171 13.28480 -0.003166 -0.001164 0.003861 24.14467 16.73274 7.47188 -0.000821 -0.003353 0.006767 15.06731 3.64604 9.33552 -0.007074 0.000918 0.005299 10.69100 12.54501 7.47159 -0.003693 0.002002 -0.002907 26.56360 11.22602 9.33706 0.004903 -0.003609 0.003220 17.48499 14.20546 0.32480 -0.004632 0.001569 -0.003114 19.76960 5.04147 13.28479 0.003997 -0.001121 0.005115 ----------------------------------------------------------------------------------- total drift: -0.000551 0.001637 0.000606 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1114.88042287 eV energy without entropy= -1114.88042287 energy(sigma->0) = -1114.88042287 d Force = 0.2571999E-04[-0.197E-05, 0.534E-04] d Energy = 0.2533596E-04 0.384E-06 d Force =-0.2075456E+01[-0.208E+01,-0.208E+01] d Ewald =-0.2075457E+01 0.341E-06 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.5160: real time 0.5157 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 10.12981 -0.00106 -0.00043 -0.00106 10.07746 -0.24874 -0.00043 -0.24874 9.81527 FORCES: max atom, RMS 0.015429 0.006003 FORCE total and by dimension 0.074980 0.013910 Stress total and by dimension 17.338728 10.129809 OPT: Flag T OPT: CG Step OPT: CG fdstep OPT: CG gam 0.195260 -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.1080: real time 0.1082 FEWALD executed in parallel FEWALD: cpu time 0.0080: real time 0.0062 GENKIN: cpu time 0.0080: real time 0.0076 ORTHCH: cpu time 0.6080: real time 0.6066 CHARGE: cpu time 0.3640: real time 0.3641 LOOP+: cpu time 64.6560: real time 64.7902 ----------------------------------------- Iteration 10( 1) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4806 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9562: real time 3.9593 CORREC: cpu time 1.6681: real time 1.6667 CHARGE: cpu time 0.3640: real time 0.3673 -------------------------------------------- LOOP: cpu time 6.5044: real time 6.5126 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.1296803E-01 (-0.9283029E-02) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1123656 magnetization -2.5502865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31636.20485278 -Hartree energ DENC = -75284.32204179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.70151875 PAW double counting = 69485.08558448 -70933.92817140 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7851.45772903 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37146912 eV energy without entropy = -1105.37146912 energy(sigma->0) = -1105.37146912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 2) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4810 SETDIJ: cpu time 0.0240: real time 0.0256 TRIAL : cpu time 3.9482: real time 3.9508 CORREC: cpu time 1.6281: real time 1.6277 CHARGE: cpu time 0.3600: real time 0.3637 -------------------------------------------- LOOP: cpu time 6.4484: real time 6.4562 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.9283694E-02 (-0.2487295E-02) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1014380 magnetization -2.5502135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31636.20485278 -Hartree energ DENC = -75281.98576644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.62709308 PAW double counting = 69483.87186193 -70932.95838545 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.48492581 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38075282 eV energy without entropy = -1105.38075282 energy(sigma->0) = -1105.38075282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 3) --------------------------------------- POTLOK: cpu time 0.4960: real time 0.4949 SETDIJ: cpu time 0.0240: real time 0.0259 TRIAL : cpu time 3.9562: real time 3.9600 CORREC: cpu time 1.6201: real time 1.6208 CHARGE: cpu time 0.3640: real time 0.3631 -------------------------------------------- LOOP: cpu time 6.4604: real time 6.4790 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2487065E-02 (-0.8824399E-03) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1167269 magnetization -2.5503952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31636.20485278 -Hartree energ DENC = -75281.07965008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.62644882 PAW double counting = 69483.03789836 -70931.42097682 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.09633003 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38323988 eV energy without entropy = -1105.38323988 energy(sigma->0) = -1105.38323988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 4) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4710 SETDIJ: cpu time 0.0240: real time 0.0259 TRIAL : cpu time 3.9642: real time 3.9646 CORREC: cpu time 1.6241: real time 1.6275 CHARGE: cpu time 0.3640: real time 0.3618 -------------------------------------------- LOOP: cpu time 6.4484: real time 6.4879 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.8822405E-03 (-0.3117473E-03) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1131253 magnetization -2.5502802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31636.20485278 -Hartree energ DENC = -75283.11694948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.70773079 PAW double counting = 69483.66910688 -70932.63802520 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7852.55535498 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38412212 eV energy without entropy = -1105.38412212 energy(sigma->0) = -1105.38412212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 5) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4743 SETDIJ: cpu time 0.0280: real time 0.0279 TRIAL : cpu time 3.9442: real time 3.9486 CORREC: cpu time 1.6201: real time 1.6231 CHARGE: cpu time 0.3640: real time 0.3620 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4482 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3120878E-03 (-0.6709647E-04) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1137130 magnetization -2.5502835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31636.20485278 -Hartree energ DENC = -75282.11414778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.66053263 PAW double counting = 69482.35571125 -70931.21940701 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.61649318 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38443421 eV energy without entropy = -1105.38443421 energy(sigma->0) = -1105.38443421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 6) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4742 SETDIJ: cpu time 0.0240: real time 0.0251 TRIAL : cpu time 3.9802: real time 3.9824 CORREC: cpu time 1.6441: real time 1.6452 CHARGE: cpu time 0.3640: real time 0.3654 -------------------------------------------- LOOP: cpu time 6.4884: real time 6.5037 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6696358E-04 (-0.1713476E-04) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1131834 magnetization -2.5502221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31636.20485278 -Hartree energ DENC = -75282.38915416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.66663604 PAW double counting = 69482.19032501 -70931.08844065 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.31323729 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38450117 eV energy without entropy = -1105.38450117 energy(sigma->0) = -1105.38450117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 7) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4718 SETDIJ: cpu time 0.0280: real time 0.0253 TRIAL : cpu time 3.9602: real time 3.9642 CORREC: cpu time 1.6241: real time 1.6268 CHARGE: cpu time 0.3640: real time 0.3633 -------------------------------------------- LOOP: cpu time 6.4484: real time 6.4690 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1723370E-04 (-0.1429939E-04) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1132434 magnetization -2.5502154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31636.20485278 -Hartree energ DENC = -75282.39171476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.66676587 PAW double counting = 69482.08952849 -70930.96399204 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.33447584 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38451841 eV energy without entropy = -1105.38451841 energy(sigma->0) = -1105.38451841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 8) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4750 SETDIJ: cpu time 0.0240: real time 0.0249 TRIAL : cpu time 3.9562: real time 3.9604 CORREC: cpu time 1.6241: real time 1.6253 CHARGE: cpu time 0.3680: real time 0.3673 -------------------------------------------- LOOP: cpu time 6.4484: real time 6.4603 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1427736E-04 (-0.2963840E-05) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1135335 magnetization -2.5501871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31636.20485278 -Hartree energ DENC = -75282.39398371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.66853848 PAW double counting = 69481.98639059 -70930.86294297 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.33190493 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38453268 eV energy without entropy = -1105.38453268 energy(sigma->0) = -1105.38453268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 9) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4817 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9442: real time 3.9481 CORREC: cpu time 1.6241: real time 1.6236 CHARGE: cpu time 0.3680: real time 0.3661 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4522 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2954897E-05 (-0.2781097E-05) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1132447 magnetization -2.5501660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31636.20485278 -Hartree energ DENC = -75282.38139409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.66848775 PAW double counting = 69481.95478142 -70930.84671792 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.32906267 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38453564 eV energy without entropy = -1105.38453564 energy(sigma->0) = -1105.38453564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 10) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4741 SETDIJ: cpu time 0.0240: real time 0.0252 TRIAL : cpu time 3.9482: real time 3.9528 CORREC: cpu time 1.6241: real time 1.6268 CHARGE: cpu time 0.3640: real time 0.3624 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4515 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2765999E-05 (-0.1464528E-05) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1133821 magnetization -2.5501533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31636.20485278 -Hartree energ DENC = -75282.28876532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.66544469 PAW double counting = 69481.88232832 -70930.76435720 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.42855877 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38453840 eV energy without entropy = -1105.38453840 energy(sigma->0) = -1105.38453840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 11) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4741 SETDIJ: cpu time 0.0240: real time 0.0252 TRIAL : cpu time 3.9402: real time 3.9423 CORREC: cpu time 1.6241: real time 1.6246 CHARGE: cpu time 0.3640: real time 0.3644 -------------------------------------------- LOOP: cpu time 6.4284: real time 6.4425 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1400898E-05 (-0.3003212E-06) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1133902 magnetization -2.5501547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31636.20485278 -Hartree energ DENC = -75282.37371379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.66801100 PAW double counting = 69481.92707706 -70930.80994782 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.34533613 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38453981 eV energy without entropy = -1105.38453981 energy(sigma->0) = -1105.38453981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 10( 12) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4736 SETDIJ: cpu time 0.0240: real time 0.0261 TRIAL : cpu time 3.9682: real time 3.9720 CORREC: cpu time 1.6281: real time 1.6287 CHARGE: cpu time 0.3640: real time 0.3638 -------------------------------------------- LOOP: cpu time 6.4604: real time 6.4717 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2972956E-06 (-0.2965753E-06) number of electron 731.9999982 magnetization -4.0000004 augmentation part 122.1133262 magnetization -2.5501467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31636.20485278 -Hartree energ DENC = -75282.36857018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.66780207 PAW double counting = 69481.92205132 -70930.80557312 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.34962007 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38454010 eV energy without entropy = -1105.38454010 energy(sigma->0) = -1105.38454010 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-.212E+03 0.123E+03 0.433E+02 -.729E+01 0.951E-01 -.439E+03 -.428E+02 0.248E+03 0.483E+03 0.452E+02 -.241E+03 -.433E+02 -.234E+01 -.690E+01 ----------------------------------------------------------------------------------------------- 0.270E-01 -.158E+00 -.195E+00 0.176E-11 -.668E-12 -.739E-12 -.262E-01 0.151E+00 0.185E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 23.89692 18.46659 6.60395 -0.001052 0.001719 0.004316 14.58770 14.51205 15.20915 -0.003513 -0.005952 -0.001099 22.67133 19.17409 8.60515 -0.000245 -0.000895 -0.001855 13.35314 12.37395 15.20907 0.003442 0.005962 0.001146 23.90138 12.37398 15.20906 -0.003565 0.005726 0.001099 13.35771 18.46659 6.60399 0.001168 0.001671 0.004245 22.66693 14.51210 15.20916 0.003581 -0.005719 -0.001102 5.26970 3.04240 8.60525 0.000282 -0.000961 -0.002018 19.86202 5.37729 15.20911 -0.005712 0.000228 -0.000019 9.31365 10.04165 8.61279 -0.000006 0.001902 -0.005400 26.70666 21.50890 15.20913 0.006231 -0.000134 0.000058 9.31365 11.46704 6.59676 -0.000002 -0.002332 0.006250 25.17854 14.53677 7.64158 0.001681 0.000363 -0.001311 20.78077 11.99779 0.46021 0.004407 0.002532 -0.000616 16.47376 4.43312 11.15834 -0.005248 0.000328 0.003659 12.07611 12.05010 11.15822 -0.003881 -0.009446 0.005741 18.62728 8.26785 0.46019 0.000083 -0.005169 -0.000623 18.62732 3.18972 7.64163 -0.000013 -0.000559 0.002722 23.02499 15.78014 11.15831 0.001358 -0.000312 0.000323 14.22961 15.78013 11.15833 -0.001244 -0.000177 0.000473 20.78076 4.43313 11.15834 0.005545 0.000435 0.003909 25.17848 12.05011 11.15824 0.003878 -0.009427 0.005688 16.47380 11.99780 0.46020 -0.002890 0.001675 -0.000558 12.07607 14.53678 7.64158 -0.001639 0.000350 -0.001161 12.07604 6.97223 7.56746 -0.000883 0.000135 -0.000939 16.47382 9.51116 14.74888 -0.004568 -0.002554 0.000712 25.17849 9.45884 4.05087 0.003517 0.008831 -0.005336 20.78074 17.07581 4.05081 0.007640 -0.000782 -0.005230 20.78078 9.51118 14.74888 0.004261 -0.002486 0.000701 25.17856 6.97224 7.56746 0.000901 0.000108 -0.000787 12.07611 9.45885 4.05087 -0.003562 0.008952 -0.005370 16.47377 17.07581 4.05080 -0.007124 -0.000661 -0.004851 23.02507 5.72889 4.05084 -0.000410 -0.001530 -0.001868 14.22953 5.72890 4.05082 0.000408 -0.001551 -0.001902 18.62730 13.24112 14.74889 -0.000012 0.003494 0.000705 18.62732 18.31924 7.56753 0.000000 -0.001009 -0.007106 17.42042 17.69921 5.88809 -0.021600 0.000717 -0.003528 24.03851 6.23735 5.88804 -0.008111 -0.015867 -0.000426 13.21714 7.63127 3.91629 0.004555 0.000494 -0.020231 19.83505 11.45184 14.72368 0.016027 0.003919 0.002041 12.00918 8.32866 5.88893 -0.013218 0.013949 0.004569 25.24542 8.32867 5.88893 0.013000 0.013370 0.004982 18.62730 9.35988 14.72368 -0.000522 -0.016622 0.002067 18.62731 17.00121 3.91601 0.000125 -0.004577 -0.024243 17.41955 11.45183 14.72368 -0.016128 0.003617 0.001990 24.03745 7.63126 3.91629 -0.004457 0.000402 -0.019735 19.83418 17.69922 5.88809 0.022794 0.000684 -0.003756 13.21609 6.23735 5.88801 0.008080 -0.016073 -0.000084 13.21621 15.27159 9.32124 -0.000495 0.010976 -0.013479 19.83427 3.80980 9.32118 0.013342 -0.006414 -0.012580 24.03738 13.87775 11.29281 0.000506 -0.008755 0.019624 17.41947 10.05721 0.48540 -0.010614 -0.012183 -0.001877 24.03839 15.27158 9.32122 0.000571 0.010971 -0.013643 17.42035 3.80980 9.32118 -0.013007 -0.006304 -0.012320 19.83505 10.05719 0.48539 0.013972 -0.009893 -0.001914 13.21720 13.87774 11.29282 -0.000340 -0.008453 0.019700 18.62725 12.14909 0.48539 0.003412 0.015479 -0.001848 18.62731 4.50773 11.29314 -0.000329 0.004134 0.022213 12.00922 13.18029 9.32018 -0.014062 -0.013498 -0.006668 25.24539 13.18028 9.32019 0.014106 -0.013203 -0.007302 23.69251 13.67865 12.72903 -0.004256 0.009690 0.001357 16.13195 9.31369 0.38215 -0.014711 0.005976 -0.002466 21.11947 3.46580 8.65527 0.029096 0.007236 0.027075 13.56103 16.55671 8.65531 0.021423 0.027558 0.022117 18.62740 13.63589 0.38215 -0.005544 0.009310 -0.002347 18.62732 4.90595 12.72942 -0.003658 -0.003053 -0.007033 26.18814 12.23783 8.65364 0.002620 -0.001049 0.000207 11.06647 12.23783 8.65363 -0.002722 -0.000982 -0.000019 16.13512 3.46581 8.65529 -0.029445 0.007426 0.027624 23.69361 16.55671 8.65529 -0.021822 0.027731 0.023097 21.12264 9.31371 0.38214 0.013528 0.004004 -0.002440 13.56208 13.67862 12.72903 0.004055 0.008813 0.002544 13.56215 7.83018 2.48005 -0.007811 0.011216 -0.001022 21.12273 12.19513 14.82692 0.001723 0.014945 0.002433 23.69339 4.95212 6.55338 0.015214 -0.007422 0.038666 16.13485 18.04294 6.55343 0.007783 0.014218 0.034041 16.13186 12.19507 14.82693 -0.003140 0.015398 0.002552 23.69244 7.83016 2.48006 0.007259 0.010859 -0.002120 13.56125 4.95212 6.55335 -0.015617 -0.006668 0.039123 21.11974 18.04294 6.55344 -0.008793 0.014335 0.034469 26.18816 9.27112 6.55554 0.002219 0.001811 -0.001591 11.06644 9.27111 6.55554 -0.002389 0.001925 -0.001338 18.62733 7.87306 14.82694 -0.003581 -0.009112 0.002464 18.62734 16.60299 2.47971 -0.003911 0.003238 0.007517 18.62732 17.93099 6.55106 -0.000742 0.006126 0.010027 23.63052 6.46700 4.57214 0.006387 0.012127 -0.004473 13.62407 6.46700 4.57213 -0.006442 0.012255 -0.004584 18.62729 12.15386 14.72139 0.000282 -0.002799 0.000307 12.41239 8.56594 4.57246 0.002206 -0.007798 0.006838 24.84253 7.16677 6.55132 0.008079 0.011409 0.000270 19.83922 10.05477 14.72138 -0.006771 0.006679 0.000182 17.41557 17.23105 4.57202 0.015042 0.000488 -0.000474 17.41534 10.05475 14.72139 0.007396 0.006287 0.000186 24.84221 8.56593 4.57246 -0.002157 -0.007565 0.006592 19.83898 17.23106 4.57204 -0.016363 0.000740 0.000337 12.41207 7.16677 6.55130 -0.007921 0.010815 0.000620 12.41203 14.34217 8.65766 -0.003049 -0.008390 0.007688 19.83894 4.27788 10.63704 -0.010905 0.002342 0.008576 24.84221 12.94298 10.63663 -0.005501 0.012160 -0.004743 17.41539 11.45416 0.48769 0.002928 -0.001055 -0.000122 23.63048 15.04194 10.63699 -0.000353 -0.004308 0.010777 18.62732 3.57793 8.65795 -0.000174 0.000238 0.006688 18.62730 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----------------------------------------------------------------------------------- total drift: 0.000779 -0.007101 -0.009845 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1114.88029144 eV energy without entropy= -1114.88029144 energy(sigma->0) = -1114.88029144 d Force =-0.1444245E-03[-0.596E-03, 0.307E-03] d Energy =-0.1314331E-03-0.130E-04 d Force = 0.7180329E+01[ 0.718E+01, 0.718E+01] d Ewald = 0.7180328E+01 0.780E-06 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.5040: real time 0.5056 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 9.84391 0.00304 -0.00174 0.00304 9.74670 -0.21438 -0.00174 -0.21438 9.57970 FORCES: max atom, RMS 0.042650 0.017085 FORCE total and by dimension 0.213394 0.039123 Stress total and by dimension 16.845280 9.843914 OPT: Flag T OPT: CG Step OPT: CG step OPT: CG curvature 36.092641 OPT: CG step_size -0.003300 -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.1080: real time 0.1082 FEWALD executed in parallel FEWALD: cpu time 0.0080: real time 0.0060 GENKIN: cpu time 0.0080: real time 0.0075 ORTHCH: cpu time 0.6080: real time 0.6088 CHARGE: cpu time 0.3640: real time 0.3636 LOOP+: cpu time 90.2976: real time 90.5035 ----------------------------------------- Iteration 11( 1) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4814 SETDIJ: cpu time 0.0280: real time 0.0255 TRIAL : cpu time 3.9482: real time 3.9515 CORREC: cpu time 1.6241: real time 1.6254 CHARGE: cpu time 0.3640: real time 0.3637 -------------------------------------------- LOOP: cpu time 6.4564: real time 6.4609 eigenvalue-minimisations : 0 total energy-change (2. order) : 0.5668266E-02 (-0.4055686E-02) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1164286 magnetization -2.5501961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31640.94369569 -Hartree energ DENC = -75285.38723330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.67965281 PAW double counting = 69488.27629039 -70937.18155309 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7855.05424111 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.37887154 eV energy without entropy = -1105.37887154 energy(sigma->0) = -1105.37887154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 2) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4712 SETDIJ: cpu time 0.0240: real time 0.0256 TRIAL : cpu time 3.9482: real time 3.9504 CORREC: cpu time 1.6241: real time 1.6260 CHARGE: cpu time 0.3640: real time 0.3625 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4459 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4054950E-02 (-0.1118246E-02) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1227487 magnetization -2.5501325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31640.94369569 -Hartree energ DENC = -75287.00977372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.73215844 PAW double counting = 69487.90826149 -70936.67687809 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.62490739 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38292649 eV energy without entropy = -1105.38292649 energy(sigma->0) = -1105.38292649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 3) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4747 SETDIJ: cpu time 0.0240: real time 0.0252 TRIAL : cpu time 3.9482: real time 3.9529 CORREC: cpu time 1.6281: real time 1.6269 CHARGE: cpu time 0.3600: real time 0.3636 -------------------------------------------- LOOP: cpu time 6.4364: real time 6.4549 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1118285E-02 (-0.3433553E-03) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1129485 magnetization -2.5501136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31640.94369569 -Hartree energ DENC = -75287.45644543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.72575705 PAW double counting = 69488.04628772 -70937.24976669 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7852.73809020 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38404477 eV energy without entropy = -1105.38404477 energy(sigma->0) = -1105.38404477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 4) --------------------------------------- POTLOK: cpu time 0.4680: real time 0.4709 SETDIJ: cpu time 0.0280: real time 0.0256 TRIAL : cpu time 3.9442: real time 3.9484 CORREC: cpu time 1.6241: real time 1.6269 CHARGE: cpu time 0.3640: real time 0.3639 -------------------------------------------- LOOP: cpu time 6.4324: real time 6.4635 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.3434426E-03 (-0.1376045E-03) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1154669 magnetization -2.5501414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31640.94369569 -Hartree energ DENC = -75286.18560049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.67590467 PAW double counting = 69487.59760630 -70936.41682363 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7854.34368783 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38438822 eV energy without entropy = -1105.38438822 energy(sigma->0) = -1105.38438822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 5) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4792 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9442: real time 3.9471 CORREC: cpu time 1.6201: real time 1.6239 CHARGE: cpu time 0.3680: real time 0.3650 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4478 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1374090E-03 (-0.2658001E-04) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1152787 magnetization -2.5502503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31640.94369569 -Hartree energ DENC = -75286.87047582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.70792747 PAW double counting = 69488.46713104 -70937.36111034 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.61621076 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38452563 eV energy without entropy = -1105.38452563 energy(sigma->0) = -1105.38452563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 6) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4761 SETDIJ: cpu time 0.0240: real time 0.0253 TRIAL : cpu time 3.9642: real time 3.9681 CORREC: cpu time 1.6241: real time 1.6254 CHARGE: cpu time 0.3640: real time 0.3628 -------------------------------------------- LOOP: cpu time 6.4524: real time 6.4648 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.2656631E-04 (-0.9238557E-05) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1153078 magnetization -2.5501713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31640.94369569 -Hartree energ DENC = -75286.73262646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.70508075 PAW double counting = 69488.57117042 -70937.45213406 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.76425560 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38455219 eV energy without entropy = -1105.38455219 energy(sigma->0) = -1105.38455219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 7) --------------------------------------- POTLOK: cpu time 0.4720: real time 0.4731 SETDIJ: cpu time 0.0240: real time 0.0260 TRIAL : cpu time 3.9522: real time 3.9569 CORREC: cpu time 1.6281: real time 1.6266 CHARGE: cpu time 0.3600: real time 0.3633 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4602 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.9114869E-05 (-0.6215536E-05) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1154813 magnetization -2.5502146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31640.94369569 -Hartree energ DENC = -75286.67056191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.70305296 PAW double counting = 69488.61270702 -70937.49510447 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.82286767 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38456131 eV energy without entropy = -1105.38456131 energy(sigma->0) = -1105.38456131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 8) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4751 SETDIJ: cpu time 0.0240: real time 0.0251 TRIAL : cpu time 3.9442: real time 3.9504 CORREC: cpu time 1.6361: real time 1.6337 CHARGE: cpu time 0.3600: real time 0.3628 -------------------------------------------- LOOP: cpu time 6.4444: real time 6.4566 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.6248112E-05 (-0.1363551E-05) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1151693 magnetization -2.5501998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31640.94369569 -Hartree energ DENC = -75286.68702659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.70255684 PAW double counting = 69488.69036867 -70937.58053659 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.79814265 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38456756 eV energy without entropy = -1105.38456756 energy(sigma->0) = -1105.38456756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 9) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4832 SETDIJ: cpu time 0.0280: real time 0.0256 TRIAL : cpu time 3.9522: real time 3.9586 CORREC: cpu time 1.6761: real time 1.6748 CHARGE: cpu time 0.3840: real time 0.3858 -------------------------------------------- LOOP: cpu time 6.5244: real time 6.5378 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1364184E-05 (-0.1392738E-05) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1154614 magnetization -2.5502445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31640.94369569 -Hartree energ DENC = -75286.67979601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.70205733 PAW double counting = 69488.70618503 -70937.58060401 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.82062403 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38456892 eV energy without entropy = -1105.38456892 energy(sigma->0) = -1105.38456892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 10) --------------------------------------- POTLOK: cpu time 0.4800: real time 0.4821 SETDIJ: cpu time 0.0240: real time 0.0259 TRIAL : cpu time 3.9602: real time 3.9635 CORREC: cpu time 1.6241: real time 1.6239 CHARGE: cpu time 0.3640: real time 0.3640 -------------------------------------------- LOOP: cpu time 6.4564: real time 6.4699 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.1379274E-05 (-0.4180971E-06) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1153307 magnetization -2.5502354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31640.94369569 -Hartree energ DENC = -75286.76315876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.70483742 PAW double counting = 69488.77377288 -70937.65842838 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.72980623 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38457030 eV energy without entropy = -1105.38457030 energy(sigma->0) = -1105.38457030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 11( 11) --------------------------------------- POTLOK: cpu time 0.4760: real time 0.4726 SETDIJ: cpu time 0.0240: real time 0.0259 TRIAL : cpu time 3.9522: real time 3.9542 CORREC: cpu time 1.6241: real time 1.6286 CHARGE: cpu time 0.3640: real time 0.3644 -------------------------------------------- LOOP: cpu time 6.4404: real time 6.4587 eigenvalue-minimisations : 0 total energy-change (2. order) :-0.4205358E-06 (-0.2209066E-06) number of electron 731.9999981 magnetization -4.0000004 augmentation part 122.1153293 magnetization -2.5502472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 552.02889648 Ewald energy TEWEN = 31640.94369569 -Hartree energ DENC = -75286.72032453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2951.70345706 PAW double counting = 69488.75353906 -70937.63452115 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7853.77493393 atomic energy EATOM = 48339.31562061 --------------------------------------------------- free energy TOTEN = -1105.38457072 eV energy without entropy = -1105.38457072 energy(sigma->0) = -1105.38457072 -------------------------------------------------------------------------------------------------------- average scaling for gradient 0.7999 average (electrostatic) potential at core the test charge radii are 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1.788 0.000 2.656 54 0.868 1.788 0.000 2.657 55 0.867 1.785 0.000 2.653 56 0.867 1.785 0.000 2.653 57 0.867 1.785 0.000 2.653 58 0.867 1.786 0.000 2.653 59 0.867 1.785 0.000 2.653 60 0.867 1.785 0.000 2.653 61 0.864 1.705 0.000 2.569 62 0.864 1.705 0.000 2.569 63 0.864 1.704 0.000 2.568 64 0.864 1.704 0.000 2.568 65 0.864 1.705 0.000 2.569 66 0.864 1.705 0.000 2.569 67 0.864 1.705 0.000 2.569 68 0.864 1.705 0.000 2.569 69 0.864 1.704 0.000 2.568 70 0.864 1.704 0.000 2.568 71 0.864 1.705 0.000 2.569 72 0.864 1.705 0.000 2.569 73 0.864 1.705 0.000 2.569 74 0.864 1.705 0.000 2.569 75 0.864 1.704 0.000 2.568 76 0.864 1.704 0.000 2.568 77 0.864 1.705 0.000 2.569 78 0.864 1.705 0.000 2.569 79 0.864 1.704 0.000 2.568 80 0.864 1.704 0.000 2.568 81 0.864 1.705 0.000 2.569 82 0.864 1.705 0.000 2.569 83 0.864 1.705 0.000 2.569 84 0.864 1.705 0.000 2.569 85 0.877 1.764 0.000 2.641 86 0.877 1.764 0.000 2.641 87 0.877 1.764 0.000 2.641 88 0.877 1.764 0.000 2.641 89 0.877 1.764 0.000 2.641 90 0.877 1.764 0.000 2.641 91 0.877 1.764 0.000 2.641 92 0.877 1.764 0.000 2.641 93 0.877 1.764 0.000 2.641 94 0.877 1.764 0.000 2.641 95 0.877 1.764 0.000 2.641 96 0.877 1.764 0.000 2.641 97 0.877 1.764 0.000 2.641 98 0.877 1.764 0.000 2.641 99 0.877 1.764 0.000 2.641 100 0.877 1.764 0.000 2.641 101 0.877 1.764 0.000 2.641 102 0.877 1.764 0.000 2.641 103 0.877 1.764 0.000 2.641 104 0.877 1.764 0.000 2.641 105 0.877 1.764 0.000 2.641 106 0.877 1.764 0.000 2.641 107 0.877 1.764 0.000 2.641 108 0.877 1.764 0.000 2.641 109 1.576 3.545 0.000 5.122 110 1.576 3.545 0.000 5.122 111 1.576 3.546 0.000 5.121 112 1.576 3.546 0.000 5.121 113 1.576 3.546 0.000 5.122 114 1.576 3.546 0.000 5.122 115 1.576 3.545 0.000 5.122 116 1.576 3.546 0.000 5.122 117 1.576 3.546 0.000 5.121 118 1.576 3.546 0.000 5.121 119 1.576 3.545 0.000 5.122 120 1.576 3.545 0.000 5.122 121 1.576 3.546 0.000 5.122 122 1.576 3.545 0.000 5.122 123 1.576 3.546 0.000 5.121 124 1.576 3.546 0.000 5.121 125 1.576 3.546 0.000 5.122 126 1.576 3.545 0.000 5.122 127 1.576 3.546 0.000 5.121 128 1.576 3.546 0.000 5.122 129 1.576 3.546 0.000 5.122 130 1.576 3.545 0.000 5.122 131 1.576 3.545 0.000 5.122 132 1.576 3.546 0.000 5.122 133 1.576 3.545 0.000 5.122 134 1.576 3.545 0.000 5.122 135 1.576 3.546 0.000 5.122 136 1.576 3.546 0.000 5.121 137 1.576 3.545 0.000 5.122 138 1.576 3.546 0.000 5.122 139 1.576 3.546 0.000 5.122 140 1.576 3.545 0.000 5.122 141 1.576 3.546 0.000 5.121 142 1.576 3.546 0.000 5.121 143 1.576 3.545 0.000 5.122 144 1.576 3.546 0.000 5.122 145 1.576 3.545 0.000 5.122 146 1.576 3.545 0.000 5.122 147 1.576 3.546 0.000 5.121 148 1.576 3.546 0.000 5.121 149 1.576 3.545 0.000 5.122 150 1.576 3.545 0.000 5.122 151 1.576 3.546 0.000 5.121 152 1.576 3.546 0.000 5.121 153 1.576 3.545 0.000 5.122 154 1.576 3.546 0.000 5.122 155 1.576 3.545 0.000 5.122 156 1.576 3.546 0.000 5.122 ------------------------------------------------ tot 157.989 301.992 109.379 569.359 magnetization (x) # of ion s p d tot ---------------------------------------- 1 0.006 0.006 -0.564 -0.552 2 0.005 0.003 -0.521 -0.513 3 0.006 0.006 -0.564 -0.552 4 -0.006 -0.003 0.520 0.512 5 -0.005 -0.003 0.521 0.512 6 0.006 0.006 -0.564 -0.552 7 0.005 0.003 -0.521 -0.513 8 0.006 0.006 -0.564 -0.552 9 -0.006 -0.003 0.520 0.511 10 -0.006 -0.003 0.520 0.511 11 0.005 0.003 -0.521 -0.513 12 0.005 0.003 -0.521 -0.513 13 -0.000 -0.000 0.000 -0.000 14 -0.000 -0.000 0.000 -0.000 15 -0.000 -0.000 0.000 -0.000 16 -0.000 0.000 0.000 -0.000 17 -0.000 0.000 0.000 -0.000 18 -0.000 -0.000 0.000 -0.000 19 -0.000 -0.000 0.000 -0.000 20 -0.000 -0.000 0.000 -0.000 21 -0.000 0.000 0.000 -0.000 22 -0.000 0.000 0.000 -0.000 23 0.000 -0.000 0.000 0.000 24 -0.000 -0.000 0.000 -0.000 25 -0.000 0.000 0.000 -0.000 26 -0.000 -0.000 0.000 -0.000 27 0.000 -0.000 0.000 0.000 28 -0.000 0.000 0.000 -0.000 29 -0.000 0.000 0.000 -0.000 30 -0.000 0.000 0.000 -0.000 31 0.000 -0.000 0.000 0.000 32 -0.000 -0.000 0.000 -0.000 33 -0.000 0.000 0.000 -0.000 34 -0.000 0.000 0.000 -0.000 35 0.000 -0.000 0.000 0.000 36 -0.000 -0.000 0.000 -0.000 37 -0.003 -0.011 0.000 -0.014 38 -0.003 -0.011 0.000 -0.014 39 -0.000 -0.000 0.000 -0.000 40 -0.000 -0.000 0.000 -0.000 41 -0.000 -0.000 0.000 -0.000 42 -0.000 -0.000 0.000 -0.000 43 -0.000 -0.001 0.000 -0.001 44 -0.000 -0.001 0.000 -0.002 45 0.000 0.001 0.000 0.001 46 -0.000 -0.000 0.000 -0.000 47 -0.003 -0.012 0.000 -0.015 48 -0.003 -0.011 0.000 -0.014 49 -0.003 -0.010 0.000 -0.012 50 -0.003 -0.012 0.000 -0.015 51 -0.000 -0.001 0.000 -0.001 52 -0.000 -0.000 0.000 -0.000 53 -0.003 -0.010 0.000 -0.012 54 -0.003 -0.011 0.000 -0.014 55 -0.000 -0.001 0.000 -0.001 56 -0.000 -0.001 0.000 -0.001 57 0.000 0.001 0.000 0.001 58 -0.000 -0.001 0.000 -0.002 59 -0.000 -0.001 0.000 -0.001 60 -0.000 -0.001 0.000 -0.001 61 -0.000 -0.000 0.000 -0.000 62 0.000 0.000 0.000 0.000 63 0.001 0.004 0.000 0.005 64 0.001 0.004 0.000 0.005 65 0.000 0.000 0.000 0.000 66 -0.000 -0.000 0.000 -0.000 67 -0.000 -0.000 0.000 -0.000 68 -0.000 -0.000 0.000 -0.000 69 0.001 0.004 0.000 0.005 70 0.001 0.004 0.000 0.005 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 0.000 0.000 -0.000 74 0.000 0.000 0.000 0.000 75 0.001 0.004 0.000 0.005 76 0.001 0.004 0.000 0.005 77 0.000 0.000 0.000 0.000 78 -0.000 0.000 0.000 -0.000 79 0.001 0.004 0.000 0.005 80 0.001 0.004 0.000 0.005 81 -0.000 0.000 0.000 -0.000 82 -0.000 0.000 0.000 -0.000 83 -0.000 -0.000 0.000 -0.000 84 -0.000 -0.000 0.000 -0.000 85 -0.001 -0.000 0.000 -0.001 86 -0.000 -0.001 0.000 -0.001 87 -0.000 -0.001 0.000 -0.001 88 0.000 0.001 0.000 0.002 89 0.000 0.002 0.000 0.003 90 -0.000 -0.001 0.000 -0.001 91 -0.000 -0.001 0.000 -0.002 92 -0.000 0.001 0.000 0.001 93 -0.000 -0.000 0.000 -0.000 94 0.000 0.002 0.000 0.003 95 -0.000 -0.000 0.000 -0.001 96 -0.000 -0.001 0.000 -0.001 97 -0.000 0.001 0.000 0.000 98 -0.000 -0.000 0.000 -0.001 99 -0.000 -0.001 0.000 -0.001 100 0.000 0.001 0.000 0.002 101 -0.000 0.001 0.000 0.000 102 -0.001 -0.000 0.000 -0.001 103 -0.000 -0.001 0.000 -0.002 104 -0.000 0.001 0.000 0.000 105 -0.000 -0.000 0.000 -0.000 106 -0.000 0.001 0.000 0.001 107 -0.000 -0.001 0.000 -0.001 108 -0.000 0.001 0.000 0.000 109 0.004 0.078 0.000 0.082 110 -0.004 -0.078 0.000 -0.082 111 -0.005 -0.089 0.000 -0.094 112 -0.005 -0.089 0.000 -0.094 113 0.004 0.077 0.000 0.082 114 -0.004 -0.078 0.000 -0.082 115 -0.004 -0.078 0.000 -0.082 116 0.004 0.077 0.000 0.082 117 -0.005 -0.089 0.000 -0.094 118 -0.005 -0.089 0.000 -0.094 119 0.004 0.078 0.000 0.082 120 -0.004 -0.078 0.000 -0.082 121 0.004 0.078 0.000 0.082 122 -0.004 -0.078 0.000 -0.082 123 -0.005 -0.089 0.000 -0.094 124 -0.005 -0.089 0.000 -0.094 125 0.004 0.078 0.000 0.082 126 -0.004 -0.078 0.000 -0.082 127 -0.005 -0.089 0.000 -0.094 128 -0.005 -0.089 0.000 -0.094 129 0.004 0.077 0.000 0.081 130 -0.004 -0.078 0.000 -0.082 131 0.004 0.077 0.000 0.082 132 -0.004 -0.078 0.000 -0.082 133 -0.004 -0.078 0.000 -0.082 134 0.004 0.078 0.000 0.082 135 -0.005 -0.089 0.000 -0.094 136 -0.005 -0.089 0.000 -0.094 137 -0.004 -0.078 0.000 -0.082 138 0.004 0.077 0.000 0.081 139 0.004 0.077 0.000 0.081 140 -0.004 -0.078 0.000 -0.082 141 -0.005 -0.089 0.000 -0.094 142 -0.005 -0.089 0.000 -0.094 143 -0.004 -0.078 0.000 -0.082 144 0.004 0.077 0.000 0.082 145 -0.004 -0.078 0.000 -0.082 146 0.004 0.078 0.000 0.082 147 -0.005 -0.089 0.000 -0.094 148 -0.005 -0.089 0.000 -0.094 149 -0.004 -0.078 0.000 -0.082 150 0.004 0.078 0.000 0.082 151 -0.005 -0.089 0.000 -0.094 152 -0.005 -0.089 0.000 -0.094 153 -0.004 -0.078 0.000 -0.082 154 0.004 0.077 0.000 0.082 155 -0.004 -0.078 0.000 -0.082 156 0.004 0.077 0.000 0.081 ------------------------------------------------ tot -0.069 -1.471 -2.260 -3.800 FORLOC: cpu time 0.1120: real time 0.1093 FORNL : cpu time 4.5963: real time 4.5988 STRESS: cpu time 4.4603: real time 4.4631 FORCOR: cpu time 0.5200: real time 0.5195 OFIELD: cpu time 0.0000: real time 0.0017 --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 Edisp (eV) -9.49591 E6 (eV) : -6.5236 E8 (eV) : -2.9723 % E8 : 31.30 FORVDW: cpu time 1.5281: real time 1.5363 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 552.02890 552.02890 552.02890 Ewald 10549.49741 10551.41667 10539.78709 0.24846 -5.61107 0.01535 Hartree 25096.51251 25098.27365 25091.91769 0.16517 -2.30615 0.01627 E(xc) -3361.81358 -3361.81396 -3361.83771 0.00028 -0.01606 0.00007 Local -44639.39280-44642.39746-44625.66754 -0.40699 7.75832 -0.03028 n-local -1701.03343 -1700.81792 -1700.80831 -0.00043 0.22517 -0.00106 augment 1436.88875 1436.77192 1436.99821 -0.00105 0.03327 -0.00138 Kinetic 12082.80776 12081.96699 12082.77942 -0.00516 -0.32005 0.00010 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -5.49444 -5.49549 -5.49366 -0.00002 0.00005 -0.00000 ------------------------------------------------------------------------------------- Total 10.00108 9.93330 9.70410 0.00025 -0.23651 -0.00092 in kB 3.50609 3.48233 3.40197 0.00009 -0.08291 -0.00032 external pressure = 3.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 520.00 volume of cell : 4570.19 direct lattice vectors reciprocal lattice vectors 18.627300000 0.000000000 0.000000000 0.053684646 -0.030994845 -0.021916665 9.313650000 16.131715004 0.000000000 0.000000000 0.061989689 -0.021916665 9.313650000 5.377238335 15.209126762 0.000000000 0.000000000 0.065749994 length of vectors 18.627300000 18.627300000 18.627300000 0.065749994 0.065749994 0.065749994 FORCES acting on ions: Electron-Ion Ewald-Force Non-Local-Force ----------------------------------------------------------------------------------------------- -.417E+03 0.240E+03 0.680E+03 0.415E+03 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----------------------------------------------------------------------------------------------- 0.548E-02 -.113E-01 -.165E-01 0.284E-12 0.128E-11 -.796E-12 -.592E-02 0.146E-01 0.215E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 23.89688 18.46660 6.60397 -0.000448 0.000644 0.001952 14.58741 14.51156 15.20915 -0.001625 -0.002823 -0.000436 22.67134 19.17410 8.60515 0.000648 -0.000889 -0.001850 13.35345 12.37448 15.20908 0.001334 0.002316 0.000303 23.90107 12.37452 15.20906 -0.001309 0.002103 0.000287 13.35773 18.46660 6.60402 0.000616 0.000602 0.001912 22.66722 14.51160 15.20915 0.001596 -0.002652 -0.000438 5.26968 3.04242 8.60525 -0.000521 -0.000944 -0.001930 19.86139 5.37729 15.20911 -0.002143 0.000069 -0.000029 9.31365 10.04201 8.61225 0.000010 0.000664 -0.001836 26.70723 21.50890 15.20913 0.002865 -0.000072 -0.000025 9.31365 11.46670 6.59723 0.000007 -0.001216 0.002650 25.17851 14.53679 7.64150 0.001047 -0.000400 0.000597 20.78079 11.99780 0.46023 0.001516 0.000903 -0.000569 16.47378 4.43314 11.15827 -0.002659 0.000004 0.002635 12.07616 12.05016 11.15818 -0.002326 -0.005088 0.003140 18.62728 8.26784 0.46021 -0.000016 -0.002100 -0.000597 18.62732 3.18974 7.64151 -0.000011 -0.000298 0.002859 23.02492 15.78019 11.15829 0.001378 -0.000866 0.000437 14.22968 15.78018 11.15831 -0.001360 -0.000852 0.000479 20.78075 4.43315 11.15827 0.002561 0.000057 0.002689 25.17843 12.05017 11.15819 0.002325 -0.005093 0.003138 16.47380 11.99780 0.46022 -0.001531 0.000806 -0.000548 12.07610 14.53681 7.64150 -0.001045 -0.000387 0.000582 12.07608 6.97219 7.56753 -0.000891 0.000663 -0.001310 16.47380 9.51115 14.74886 -0.001750 -0.000951 0.000497 25.17844 9.45876 4.05092 0.002271 0.005111 -0.003299 20.78074 17.07579 4.05087 0.003121 -0.000173 -0.003105 20.78079 9.51117 14.74886 0.001714 -0.001004 0.000490 25.17853 6.97220 7.56754 0.000895 0.000665 -0.001278 12.07616 9.45877 4.05093 -0.002262 0.005112 -0.003272 16.47379 17.07579 4.05087 -0.003258 -0.000148 -0.003053 23.02500 5.72883 4.05086 0.000793 0.000260 -0.001066 14.22960 5.72885 4.05084 -0.000787 0.000248 -0.001100 18.62729 13.24113 14.74887 0.000022 0.001617 0.000523 18.62732 18.31922 7.56764 -0.000012 -0.000205 -0.004186 17.42018 17.69915 5.88826 -0.003469 0.001383 -0.002690 24.03828 6.23713 5.88819 0.000363 -0.002818 -0.001467 13.21725 7.63122 3.91614 -0.000196 0.000411 -0.003988 19.83524 11.45191 14.72365 0.002611 0.000560 0.001159 12.00909 8.32874 5.88906 -0.002723 0.002492 -0.000550 25.24551 8.32875 5.88906 0.002659 0.002407 -0.000542 18.62730 9.35969 14.72365 0.000014 -0.002852 0.001172 18.62731 17.00116 3.91587 0.000072 -0.000209 -0.004847 17.41937 11.45189 14.72365 -0.002442 0.000634 0.001143 24.03735 7.63121 3.91614 0.000264 0.000474 -0.003894 19.83443 17.69915 5.88826 0.003803 0.001327 -0.002866 13.21632 6.23712 5.88817 -0.000355 -0.002910 -0.001382 13.21638 15.27178 9.32100 -0.002095 0.001647 -0.001352 19.83446 3.80982 9.32091 0.002141 -0.002572 -0.000671 24.03731 13.87774 11.29297 0.001429 -0.002293 0.003532 17.41933 10.05708 0.48542 -0.001839 -0.002080 -0.001193 24.03821 15.27177 9.32098 0.002095 0.001694 -0.001380 17.42017 3.80983 9.32091 -0.001836 -0.002606 -0.000848 19.83522 10.05708 0.48542 0.002155 -0.001911 -0.001204 13.21728 13.87773 11.29298 -0.001411 -0.002184 0.003510 18.62728 12.14928 0.48542 0.000175 0.002294 -0.001183 18.62731 4.50778 11.29328 0.000154 -0.000033 0.003867 12.00913 13.18021 9.32004 -0.003145 -0.002606 -0.000196 25.24548 13.18020 9.32005 0.003197 -0.002610 -0.000283 23.69228 13.67871 12.72878 0.003616 -0.000284 0.004737 16.13188 9.31377 0.38240 -0.003298 -0.002203 -0.004990 21.11972 3.46586 8.65532 0.004721 -0.000022 0.004490 13.56130 16.55708 8.65533 0.001088 0.003622 0.002467 18.62734 13.63591 0.38240 0.000252 0.003757 -0.004873 18.62730 4.90605 12.72899 0.000368 -0.002703 0.004264 26.18785 12.23787 8.65357 0.005890 -0.001724 0.001531 11.06676 12.23787 8.65356 -0.005924 -0.001747 0.001569 16.13487 3.46588 8.65533 -0.004842 -0.000036 0.004581 23.69333 16.55707 8.65531 -0.001036 0.003674 0.002725 21.12269 9.31377 0.38239 0.003424 -0.001930 -0.004950 13.56231 13.67867 12.72879 -0.003546 -0.000298 0.005075 13.56228 7.83028 2.48031 -0.003411 -0.000005 -0.004851 21.12269 12.19522 14.82667 0.003225 0.001845 0.004773 23.69337 4.95190 6.55379 0.002579 -0.001783 0.003419 16.13486 18.04304 6.55381 -0.001250 0.001842 0.001641 16.13189 12.19517 14.82669 -0.003739 0.001776 0.004778 23.69230 7.83026 2.48031 0.003299 -0.000071 -0.005156 13.56126 4.95190 6.55376 -0.002502 -0.001555 0.003482 21.11973 18.04304 6.55382 0.000888 0.001832 0.001717 26.18786 9.27108 6.55559 0.005730 0.001416 -0.001088 11.06673 9.27107 6.55559 -0.005753 0.001469 -0.001032 18.62730 7.87304 14.82669 -0.000306 -0.003727 0.004831 18.62731 16.60289 2.48014 0.000351 0.002682 -0.004263 18.62732 17.93094 6.55128 -0.000368 0.002533 -0.000474 23.63049 6.46704 4.57215 0.002485 0.003195 -0.001183 13.62411 6.46704 4.57214 -0.002534 0.003290 -0.001240 18.62730 12.15381 14.72141 -0.000126 -0.000999 -0.000566 12.41243 8.56572 4.57257 0.000528 0.000420 0.000989 24.84252 7.16682 6.55137 0.002302 0.002880 -0.001158 19.83916 10.05482 14.72141 -0.001728 0.001527 -0.000610 17.41574 17.23104 4.57210 0.002290 0.000265 -0.000947 17.41542 10.05480 14.72142 0.001469 0.001446 -0.000602 24.84217 8.56571 4.57257 -0.000552 0.000388 0.000950 19.83881 17.23105 4.57214 -0.002799 0.000286 -0.000875 12.41208 7.16681 6.55136 -0.002325 0.002798 -0.001129 12.41206 14.34214 8.65764 -0.000869 -0.001761 0.002918 19.83881 4.27789 10.63699 -0.002005 0.000575 0.003189 24.84216 12.94322 10.63653 -0.001564 0.000921 -0.000348 17.41543 11.45413 0.48767 0.001317 -0.000199 0.000571 23.63042 15.04194 10.63702 0.001008 -0.001457 0.002284 18.62733 3.57801 8.65783 -0.000325 -0.001033 0.004037 18.62728 9.35514 0.48766 -0.000230 0.002428 0.000575 13.62417 15.04193 10.63704 -0.001037 -0.001490 0.002349 19.83917 11.45415 0.48766 -0.001661 -0.000228 0.000580 17.41575 4.27789 10.63702 0.001463 0.000594 0.003221 12.41243 12.94322 10.63653 0.001541 0.000880 -0.000377 24.84254 14.34212 8.65764 0.000900 -0.001832 0.002861 24.14619 12.62170 13.28492 0.003612 0.000455 0.002994 15.06737 10.01831 0.32474 0.001672 0.000607 -0.004154 22.18741 3.64605 9.33558 -0.003918 -0.000460 -0.000456 13.10997 16.73269 7.47194 -0.001325 -0.005281 0.004066 19.76967 14.20551 0.32476 -0.000342 -0.002216 -0.003912 17.48483 5.04133 13.28500 -0.001882 -0.002943 0.005557 26.56373 12.54504 7.47156 0.003283 0.001484 0.001845 10.69088 11.22593 9.33711 -0.004493 0.000399 0.001792 16.20863 2.98717 7.47196 0.003130 0.000882 0.003063 23.00338 17.39158 9.33558 0.003718 -0.007469 0.000165 21.04478 8.03965 0.32469 -0.001930 0.001592 -0.004340 14.25084 14.60033 13.28490 -0.003142 0.001308 0.001694 14.25076 6.90867 1.92421 -0.003440 -0.001259 -0.001464 21.04480 13.46938 14.88435 -0.001364 -0.001191 0.004083 23.00342 4.11735 5.87368 0.002241 0.006228 -0.001893 16.20869 18.52173 7.73730 0.002199 -0.002454 -0.005507 15.06741 11.49069 14.88431 0.002311 -0.000550 0.003681 24.14628 8.88731 1.92413 0.004059 -0.000270 -0.003738 13.10993 4.77625 7.73729 0.000070 0.005120 -0.006769 22.18735 17.86283 5.87368 -0.001762 -0.000752 -0.001379 26.56366 8.96395 7.73754 0.003053 -0.001301 -0.001684 10.69079 10.28310 5.87201 -0.004584 0.000136 -0.001800 19.76967 7.30348 14.88437 -0.000057 0.002350 0.004113 17.48484 16.46753 1.92413 -0.001896 0.002383 -0.005409 13.10834 8.88735 1.92415 -0.003848 -0.000038 -0.003713 22.18718 11.49072 14.88431 -0.002067 -0.000820 0.003827 15.06723 17.86284 5.87367 0.001711 -0.000894 -0.001650 24.14473 4.77625 7.73731 0.000227 0.004995 -0.006931 17.48493 7.30339 14.88434 0.000655 0.002063 0.003944 19.76968 16.46759 1.92419 0.001320 0.002796 -0.005203 10.69093 8.96394 7.73753 -0.002984 -0.001252 -0.001687 26.56380 10.28311 5.87201 0.004665 0.000147 -0.001876 21.04595 18.52172 7.73734 -0.002329 -0.002419 -0.005326 14.25122 4.11737 5.87366 -0.001896 0.006248 -0.001879 16.20980 13.46933 14.88438 0.001554 -0.001244 0.004126 23.00378 6.90867 1.92422 0.003314 -0.000913 -0.001315 23.00378 14.60039 13.28488 0.003276 0.001560 0.001844 16.20975 8.03965 0.32471 0.001746 0.001614 -0.004301 14.25128 17.39157 9.33558 -0.003394 -0.007521 0.000122 21.04600 2.98715 7.47193 -0.003193 0.000908 0.002955 22.18721 10.01826 0.32475 -0.001818 0.000566 -0.003991 13.10837 12.62167 13.28493 -0.003790 0.000806 0.003001 24.14468 16.73270 7.47194 0.001610 -0.005191 0.003958 15.06719 3.64605 9.33560 0.003796 -0.000409 -0.000062 10.69089 12.54503 7.47154 -0.003320 0.001566 0.001834 26.56374 11.22593 9.33712 0.004462 0.000299 0.001807 17.48492 14.20552 0.32471 0.000352 -0.002051 -0.004124 19.76967 5.04143 13.28493 0.001354 -0.002188 0.005106 ----------------------------------------------------------------------------------- total drift: -0.000446 0.003319 0.005089 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1114.88047647 eV energy without entropy= -1114.88047647 energy(sigma->0) = -1114.88047647 d Force = 0.1851328E-03[-0.229E-04, 0.393E-03] d Energy = 0.1850336E-03 0.992E-07 d Force =-0.4738843E+01[-0.474E+01,-0.474E+01] d Ewald =-0.4738843E+01-0.811E-07 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.5080: real time 0.5072 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) 10.00108 0.00025 -0.00092 0.00025 9.93330 -0.23651 -0.00092 -0.23651 9.70410 FORCES: max atom, RMS 0.008546 0.004414 FORCE total and by dimension 0.055135 0.007521 Stress total and by dimension 17.116469 10.001085 OPT: skip step - force has converged -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation LOOP+: cpu time 82.7372: real time 82.9291 4ORBIT: cpu time 0.0000: real time 0.0000 total charge # of ion s p d tot ---------------------------------------- 1 0.373 0.378 9.111 9.861 2 0.371 0.375 9.117 9.863 3 0.373 0.378 9.111 9.861 4 0.371 0.375 9.117 9.863 5 0.371 0.375 9.117 9.863 6 0.373 0.378 9.111 9.861 7 0.371 0.375 9.117 9.863 8 0.373 0.378 9.111 9.861 9 0.371 0.375 9.117 9.863 10 0.371 0.375 9.117 9.863 11 0.371 0.375 9.117 9.863 12 0.371 0.375 9.117 9.863 13 0.636 0.049 0.000 0.685 14 0.637 0.049 0.000 0.685 15 0.637 0.049 0.000 0.685 16 0.637 0.049 0.000 0.686 17 0.637 0.049 0.000 0.685 18 0.636 0.049 0.000 0.685 19 0.636 0.049 0.000 0.685 20 0.636 0.049 0.000 0.685 21 0.637 0.049 0.000 0.685 22 0.637 0.049 0.000 0.686 23 0.637 0.049 0.000 0.685 24 0.636 0.049 0.000 0.685 25 0.636 0.049 0.000 0.685 26 0.637 0.049 0.000 0.685 27 0.637 0.049 0.000 0.686 28 0.637 0.049 0.000 0.685 29 0.637 0.049 0.000 0.685 30 0.636 0.049 0.000 0.685 31 0.637 0.049 0.000 0.686 32 0.637 0.049 0.000 0.685 33 0.636 0.049 0.000 0.685 34 0.636 0.049 0.000 0.685 35 0.637 0.049 0.000 0.685 36 0.636 0.049 0.000 0.685 37 0.868 1.788 0.000 2.657 38 0.868 1.788 0.000 2.656 39 0.867 1.786 0.000 2.653 40 0.867 1.785 0.000 2.653 41 0.867 1.785 0.000 2.653 42 0.867 1.785 0.000 2.653 43 0.867 1.785 0.000 2.653 44 0.867 1.786 0.000 2.653 45 0.867 1.785 0.000 2.653 46 0.867 1.786 0.000 2.653 47 0.868 1.789 0.000 2.657 48 0.868 1.788 0.000 2.656 49 0.868 1.788 0.000 2.656 50 0.868 1.789 0.000 2.657 51 0.867 1.785 0.000 2.653 52 0.867 1.785 0.000 2.653 53 0.868 1.788 0.000 2.656 54 0.868 1.788 0.000 2.657 55 0.867 1.785 0.000 2.653 56 0.867 1.785 0.000 2.653 57 0.867 1.785 0.000 2.653 58 0.867 1.786 0.000 2.653 59 0.867 1.785 0.000 2.653 60 0.867 1.785 0.000 2.653 61 0.864 1.705 0.000 2.569 62 0.864 1.705 0.000 2.569 63 0.864 1.704 0.000 2.568 64 0.864 1.704 0.000 2.568 65 0.864 1.705 0.000 2.569 66 0.864 1.705 0.000 2.569 67 0.864 1.705 0.000 2.569 68 0.864 1.705 0.000 2.569 69 0.864 1.704 0.000 2.568 70 0.864 1.704 0.000 2.568 71 0.864 1.705 0.000 2.569 72 0.864 1.705 0.000 2.569 73 0.864 1.705 0.000 2.569 74 0.864 1.705 0.000 2.569 75 0.864 1.704 0.000 2.568 76 0.864 1.704 0.000 2.568 77 0.864 1.705 0.000 2.569 78 0.864 1.705 0.000 2.569 79 0.864 1.704 0.000 2.568 80 0.864 1.704 0.000 2.568 81 0.864 1.705 0.000 2.569 82 0.864 1.705 0.000 2.569 83 0.864 1.705 0.000 2.569 84 0.864 1.705 0.000 2.569 85 0.877 1.764 0.000 2.641 86 0.877 1.764 0.000 2.641 87 0.877 1.764 0.000 2.641 88 0.877 1.764 0.000 2.641 89 0.877 1.764 0.000 2.641 90 0.877 1.764 0.000 2.641 91 0.877 1.764 0.000 2.641 92 0.877 1.764 0.000 2.641 93 0.877 1.764 0.000 2.641 94 0.877 1.764 0.000 2.641 95 0.877 1.764 0.000 2.641 96 0.877 1.764 0.000 2.641 97 0.877 1.764 0.000 2.641 98 0.877 1.764 0.000 2.641 99 0.877 1.764 0.000 2.641 100 0.877 1.764 0.000 2.641 101 0.877 1.764 0.000 2.641 102 0.877 1.764 0.000 2.641 103 0.877 1.764 0.000 2.641 104 0.877 1.764 0.000 2.641 105 0.877 1.764 0.000 2.641 106 0.877 1.764 0.000 2.641 107 0.877 1.764 0.000 2.641 108 0.877 1.764 0.000 2.641 109 1.576 3.545 0.000 5.122 110 1.576 3.545 0.000 5.122 111 1.576 3.546 0.000 5.121 112 1.576 3.546 0.000 5.121 113 1.576 3.546 0.000 5.122 114 1.576 3.546 0.000 5.122 115 1.576 3.545 0.000 5.122 116 1.576 3.546 0.000 5.122 117 1.576 3.546 0.000 5.121 118 1.576 3.546 0.000 5.121 119 1.576 3.545 0.000 5.122 120 1.576 3.545 0.000 5.122 121 1.576 3.546 0.000 5.122 122 1.576 3.545 0.000 5.122 123 1.576 3.546 0.000 5.121 124 1.576 3.546 0.000 5.121 125 1.576 3.546 0.000 5.122 126 1.576 3.545 0.000 5.122 127 1.576 3.546 0.000 5.121 128 1.576 3.546 0.000 5.122 129 1.576 3.546 0.000 5.122 130 1.576 3.545 0.000 5.122 131 1.576 3.545 0.000 5.122 132 1.576 3.546 0.000 5.122 133 1.576 3.545 0.000 5.122 134 1.576 3.545 0.000 5.122 135 1.576 3.546 0.000 5.122 136 1.576 3.546 0.000 5.121 137 1.576 3.545 0.000 5.122 138 1.576 3.546 0.000 5.122 139 1.576 3.546 0.000 5.122 140 1.576 3.545 0.000 5.122 141 1.576 3.546 0.000 5.121 142 1.576 3.546 0.000 5.121 143 1.576 3.545 0.000 5.122 144 1.576 3.546 0.000 5.122 145 1.576 3.545 0.000 5.122 146 1.576 3.545 0.000 5.122 147 1.576 3.546 0.000 5.121 148 1.576 3.546 0.000 5.121 149 1.576 3.545 0.000 5.122 150 1.576 3.545 0.000 5.122 151 1.576 3.546 0.000 5.121 152 1.576 3.546 0.000 5.121 153 1.576 3.545 0.000 5.122 154 1.576 3.546 0.000 5.122 155 1.576 3.545 0.000 5.122 156 1.576 3.546 0.000 5.122 ------------------------------------------------ tot 157.989 301.992 109.379 569.359 magnetization (x) # of ion s p d tot ---------------------------------------- 1 0.006 0.006 -0.564 -0.552 2 0.005 0.003 -0.521 -0.513 3 0.006 0.006 -0.564 -0.552 4 -0.006 -0.003 0.520 0.512 5 -0.005 -0.003 0.521 0.512 6 0.006 0.006 -0.564 -0.552 7 0.005 0.003 -0.521 -0.513 8 0.006 0.006 -0.564 -0.552 9 -0.006 -0.003 0.520 0.511 10 -0.006 -0.003 0.520 0.511 11 0.005 0.003 -0.521 -0.513 12 0.005 0.003 -0.521 -0.513 13 -0.000 -0.000 0.000 -0.000 14 -0.000 -0.000 0.000 -0.000 15 -0.000 -0.000 0.000 -0.000 16 -0.000 0.000 0.000 -0.000 17 -0.000 0.000 0.000 -0.000 18 -0.000 -0.000 0.000 -0.000 19 -0.000 -0.000 0.000 -0.000 20 -0.000 -0.000 0.000 -0.000 21 -0.000 0.000 0.000 -0.000 22 -0.000 0.000 0.000 -0.000 23 0.000 -0.000 0.000 0.000 24 -0.000 -0.000 0.000 -0.000 25 -0.000 0.000 0.000 -0.000 26 -0.000 -0.000 0.000 -0.000 27 0.000 -0.000 0.000 0.000 28 -0.000 0.000 0.000 -0.000 29 -0.000 0.000 0.000 -0.000 30 -0.000 0.000 0.000 -0.000 31 0.000 -0.000 0.000 0.000 32 -0.000 -0.000 0.000 -0.000 33 -0.000 0.000 0.000 -0.000 34 -0.000 0.000 0.000 -0.000 35 0.000 -0.000 0.000 0.000 36 -0.000 -0.000 0.000 -0.000 37 -0.003 -0.011 0.000 -0.014 38 -0.003 -0.011 0.000 -0.014 39 -0.000 -0.000 0.000 -0.000 40 -0.000 -0.000 0.000 -0.000 41 -0.000 -0.000 0.000 -0.000 42 -0.000 -0.000 0.000 -0.000 43 -0.000 -0.001 0.000 -0.001 44 -0.000 -0.001 0.000 -0.002 45 0.000 0.001 0.000 0.001 46 -0.000 -0.000 0.000 -0.000 47 -0.003 -0.012 0.000 -0.015 48 -0.003 -0.011 0.000 -0.014 49 -0.003 -0.010 0.000 -0.012 50 -0.003 -0.012 0.000 -0.015 51 -0.000 -0.001 0.000 -0.001 52 -0.000 -0.000 0.000 -0.000 53 -0.003 -0.010 0.000 -0.012 54 -0.003 -0.011 0.000 -0.014 55 -0.000 -0.001 0.000 -0.001 56 -0.000 -0.001 0.000 -0.001 57 0.000 0.001 0.000 0.001 58 -0.000 -0.001 0.000 -0.002 59 -0.000 -0.001 0.000 -0.001 60 -0.000 -0.001 0.000 -0.001 61 -0.000 -0.000 0.000 -0.000 62 0.000 0.000 0.000 0.000 63 0.001 0.004 0.000 0.005 64 0.001 0.004 0.000 0.005 65 0.000 0.000 0.000 0.000 66 -0.000 -0.000 0.000 -0.000 67 -0.000 -0.000 0.000 -0.000 68 -0.000 -0.000 0.000 -0.000 69 0.001 0.004 0.000 0.005 70 0.001 0.004 0.000 0.005 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 0.000 0.000 -0.000 74 0.000 0.000 0.000 0.000 75 0.001 0.004 0.000 0.005 76 0.001 0.004 0.000 0.005 77 0.000 0.000 0.000 0.000 78 -0.000 0.000 0.000 -0.000 79 0.001 0.004 0.000 0.005 80 0.001 0.004 0.000 0.005 81 -0.000 0.000 0.000 -0.000 82 -0.000 0.000 0.000 -0.000 83 -0.000 -0.000 0.000 -0.000 84 -0.000 -0.000 0.000 -0.000 85 -0.001 -0.000 0.000 -0.001 86 -0.000 -0.001 0.000 -0.001 87 -0.000 -0.001 0.000 -0.001 88 0.000 0.001 0.000 0.002 89 0.000 0.002 0.000 0.003 90 -0.000 -0.001 0.000 -0.001 91 -0.000 -0.001 0.000 -0.002 92 -0.000 0.001 0.000 0.001 93 -0.000 -0.000 0.000 -0.000 94 0.000 0.002 0.000 0.003 95 -0.000 -0.000 0.000 -0.001 96 -0.000 -0.001 0.000 -0.001 97 -0.000 0.001 0.000 0.000 98 -0.000 -0.000 0.000 -0.001 99 -0.000 -0.001 0.000 -0.001 100 0.000 0.001 0.000 0.002 101 -0.000 0.001 0.000 0.000 102 -0.001 -0.000 0.000 -0.001 103 -0.000 -0.001 0.000 -0.002 104 -0.000 0.001 0.000 0.000 105 -0.000 -0.000 0.000 -0.000 106 -0.000 0.001 0.000 0.001 107 -0.000 -0.001 0.000 -0.001 108 -0.000 0.001 0.000 0.000 109 0.004 0.078 0.000 0.082 110 -0.004 -0.078 0.000 -0.082 111 -0.005 -0.089 0.000 -0.094 112 -0.005 -0.089 0.000 -0.094 113 0.004 0.077 0.000 0.082 114 -0.004 -0.078 0.000 -0.082 115 -0.004 -0.078 0.000 -0.082 116 0.004 0.077 0.000 0.082 117 -0.005 -0.089 0.000 -0.094 118 -0.005 -0.089 0.000 -0.094 119 0.004 0.078 0.000 0.082 120 -0.004 -0.078 0.000 -0.082 121 0.004 0.078 0.000 0.082 122 -0.004 -0.078 0.000 -0.082 123 -0.005 -0.089 0.000 -0.094 124 -0.005 -0.089 0.000 -0.094 125 0.004 0.078 0.000 0.082 126 -0.004 -0.078 0.000 -0.082 127 -0.005 -0.089 0.000 -0.094 128 -0.005 -0.089 0.000 -0.094 129 0.004 0.077 0.000 0.081 130 -0.004 -0.078 0.000 -0.082 131 0.004 0.077 0.000 0.082 132 -0.004 -0.078 0.000 -0.082 133 -0.004 -0.078 0.000 -0.082 134 0.004 0.078 0.000 0.082 135 -0.005 -0.089 0.000 -0.094 136 -0.005 -0.089 0.000 -0.094 137 -0.004 -0.078 0.000 -0.082 138 0.004 0.077 0.000 0.081 139 0.004 0.077 0.000 0.081 140 -0.004 -0.078 0.000 -0.082 141 -0.005 -0.089 0.000 -0.094 142 -0.005 -0.089 0.000 -0.094 143 -0.004 -0.078 0.000 -0.082 144 0.004 0.077 0.000 0.082 145 -0.004 -0.078 0.000 -0.082 146 0.004 0.078 0.000 0.082 147 -0.005 -0.089 0.000 -0.094 148 -0.005 -0.089 0.000 -0.094 149 -0.004 -0.078 0.000 -0.082 150 0.004 0.078 0.000 0.082 151 -0.005 -0.089 0.000 -0.094 152 -0.005 -0.089 0.000 -0.094 153 -0.004 -0.078 0.000 -0.082 154 0.004 0.077 0.000 0.082 155 -0.004 -0.078 0.000 -0.082 156 0.004 0.077 0.000 0.081 ------------------------------------------------ tot -0.069 -1.471 -2.260 -3.800 total amount of memory used by VASP on root node 82549. kBytes ======================================================================== base : 30000. kBytes nonl-proj : 5259. kBytes fftplans : 6929. kBytes grid : 21432. kBytes one-center: 77. kBytes wavefun : 18852. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1700.834 User time (sec): 1650.135 System time (sec): 50.699 Elapsed time (sec): 1705.318 Maximum memory used (kb): 363708. Average memory used (kb): 0. Minor page faults: 1780327 Major page faults: 0 Voluntary context switches: 3735