PAW_PBE Mn 06Sep2000 7.00000000000000000 parameters from PSCTR are: VRHFIN =Mn: d6 s1 LEXCH = PE EATOM = 416.8732 eV, 30.6393 Ry TITEL = PAW_PBE Mn 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 54.938; ZVAL = 7.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) ENMAX = 269.865; ENMIN = 202.399 eV RCLOC = 1.725 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 500.711 DEXC = -.071 RMAX = 2.807 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.338 radius for radial grids QCUT = -4.454; QGAM = 8.907 optimization parameters Description l E TYP RCUT TYP RCUT 2 .000 23 2.300 2 .000 23 2.300 0 .000 23 2.300 0 .000 23 2.300 1 -.200 23 2.300 1 1.500 23 2.300 3 .000 7 .000 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 92.5 91.1 90.4 88.9 88.1 86.5 84.7 83.8 81.9 80.0 79.0 76.9 74.8 72.6 70.4 68.1 65.8 63.5 61.2 57.6 55.2 52.9 49.3 47.0 44.7 41.3 38.0 35.9 32.7 29.7 26.9 24.2 21.6 19.3 17.0 15.0 12.5 10.9 8.88 7.58 6.06 4.78 3.71 2.83 2.12 1.56 1.12 .718 .488 .290 .165 .103 .583E-01 .362E-01 .263E-01 .245E-01 .244E-01 .237E-01 .216E-01 .182E-01 .141E-01 .102E-01 .695E-02 .438E-02 .314E-02 .253E-02 .239E-02 .237E-02 .223E-02 .195E-02 .150E-02 .106E-02 .726E-03 .542E-03 .472E-03 .464E-03 .449E-03 .394E-03 .299E-03 .216E-03 .156E-03 .133E-03 .130E-03 .124E-03 .104E-03 .770E-04 .564E-04 .471E-04 .458E-04 .429E-04 .344E-04 .256E-04 .200E-04 .191E-04 .180E-04 .146E-04 .107E-04 .910E-05 .880E-05 .777E-05 END of PSCTR-controll parameters local part 81.2582175088937078 .78831984E+02 .78819564E+02 .78782367E+02 .78720412E+02 .78633757E+02 .78522483E+02 .78386696E+02 .78226518E+02 .78042095E+02 .77833591E+02 .77601188E+02 .77345087E+02 .77065507E+02 .76762683E+02 .76436867E+02 .76088330E+02 .75717360E+02 .75324265E+02 .74909370E+02 .74473019E+02 .74015580E+02 .73537436E+02 .73038994E+02 .72520680E+02 .71982941E+02 .71426243E+02 .70851072E+02 .70257934E+02 .69647350E+02 .69019860E+02 .68376021E+02 .67716403E+02 .67041591E+02 .66352186E+02 .65648800E+02 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.243316008435E+00 .210840741747E+00 .173029429933E+00 .129192832674E+00 .785746347845E-01 .203514528831E-01 -.463658012980E-01 -.122528886459E+00 -.209147199547E+00 -.307280375890E+00 -.418028102924E+00 -.542516681500E+00 -.681881825243E+00 -.837247162122E+00 -.100969791264E+01 -.120024927774E+01 -.140980919498E+01 -.163913529925E+01 End of Dataset PAW_PBE O 08Apr2002 6.00000000000000000 parameters from PSCTR are: VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = .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 = .000 RMAX = 2.264 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids QCUT = -5.520; QGAM = 11.041 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.200 0 -.700 23 1.200 1 .000 23 1.520 1 .600 23 1.520 2 .000 7 1.500 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 163. 160. 159. 156. 154. 151. 148. 146. 142. 139. 137. 134. 130. 126. 123. 119. 115. 111. 108. 102. 98.8 95.2 90.0 86.6 83.2 78.3 73.5 70.4 65.9 61.6 57.4 53.4 49.6 46.0 42.6 39.3 35.3 32.4 28.9 26.4 23.4 20.6 18.1 15.8 13.7 11.9 10.3 8.47 7.22 5.87 4.73 3.95 3.13 2.45 1.80 1.37 1.03 .721 .493 .329 .215 .138 .882E-01 .534E-01 .367E-01 .267E-01 .223E-01 .205E-01 .193E-01 .181E-01 .162E-01 .138E-01 .112E-01 .878E-02 .646E-02 .490E-02 .370E-02 .300E-02 .259E-02 .238E-02 .219E-02 .196E-02 .167E-02 .132E-02 .100E-02 .764E-03 .617E-03 .544E-03 .522E-03 .507E-03 .467E-03 .403E-03 .312E-03 .236E-03 .181E-03 .157E-03 .152E-03 .150E-03 .139E-03 .118E-03 END of PSCTR-controll parameters local part 122.832189257630020 .23155445E+02 .23152693E+02 .23149261E+02 .23143544E+02 .23135541E+02 .23125253E+02 .23112681E+02 .23097823E+02 .23080677E+02 .23061237E+02 .23039495E+02 .23015440E+02 .22989059E+02 .22960335E+02 .22929249E+02 .22895777E+02 .22859896E+02 .22821578E+02 .22780793E+02 .22737509E+02 .22691690E+02 .22643299E+02 .22592293E+02 .22538630E+02 .22482260E+02 .22423132E+02 .22361190E+02 .22296376E+02 .22228625E+02 .22157873E+02 .22084048E+02 .22007079E+02 .21926890E+02 .21843403E+02 .21756538E+02 .21666211E+02 .21572340E+02 .21474838E+02 .21373619E+02 .21268597E+02 .21159684E+02 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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 24.305; ZVAL = 2.000 mass and valenz RCORE = 2.000 outmost cutoff radius RWIGS = 2.880; RWIGS = 1.524 wigner-seitz radius (au A) ENMAX = 210.012; ENMIN = 157.509 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 274.554 DEXC = -.136 RMAX = 3.182 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.025 radius for radial grids QCUT = -3.929; QGAM = 7.858 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 2.000 0 2.000 23 2.000 1 .000 23 2.000 1 2.000 23 2.000 2 .000 23 2.000 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 1.04 1.03 1.03 1.02 1.02 1.00 .983 .970 .942 .908 .890 .851 .809 .764 .718 .671 .623 .576 .530 .463 .421 .381 .324 .290 .258 .214 .176 .154 .124 .991E-01 .781E-01 .607E-01 .465E-01 .352E-01 .262E-01 .192E-01 .123E-01 .875E-02 .546E-02 .386E-02 .254E-02 .184E-02 .153E-02 .142E-02 .140E-02 .140E-02 .137E-02 .128E-02 .116E-02 .986E-03 .794E-03 .646E-03 .483E-03 .354E-03 .248E-03 .195E-03 .167E-03 .155E-03 .153E-03 .152E-03 .146E-03 .133E-03 .115E-03 .907E-04 .713E-04 .531E-04 .412E-04 .352E-04 .331E-04 .329E-04 .323E-04 .298E-04 .255E-04 .205E-04 .154E-04 .123E-04 .106E-04 .102E-04 .101E-04 .966E-05 .840E-05 .672E-05 .523E-05 .426E-05 .398E-05 .396E-05 .378E-05 .323E-05 .255E-05 .204E-05 .183E-05 .181E-05 .173E-05 .148E-05 .116E-05 .974E-06 .936E-06 .917E-06 .796E-06 .639E-06 END of PSCTR-controll parameters local part 94.4862994289461682 -.88565808E+01 -.88469825E+01 -.88230875E+01 -.87833052E+01 -.87277013E+01 -.86563707E+01 -.85694400E+01 -.84670695E+01 -.83494556E+01 -.82168315E+01 -.80694683E+01 -.79076735E+01 -.77317903E+01 -.75421945E+01 -.73392928E+01 -.71235188E+01 -.68953314E+01 -.66552115E+01 -.64036608E+01 -.61412001E+01 -.58683684E+01 -.55857226E+01 -.52938371E+01 -.49933030E+01 -.46847278E+01 -.43687347E+01 -.40459606E+01 -.37170553E+01 -.33826790E+01 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.690957098461E-01 .681905919460E-01 .671248691962E-01 .658813488057E-01 .644399775950E-01 .627774937193E-01 .608670597037E-01 .586778784460E-01 .561747945752E-01 .533178846643E-01 .500620412150E-01 .463565574118E-01 .421447222734E-01 .373634391463E-01 .319428843154E-01 .258062265877E-01 .188694325146E-01 .110411849401E-01 .222294381191E-02 -.769082318013E-02 -.188122184779E-01 -.312592923923E-01 -.451552348125E-01 -.606274240112E-01 -.778063850533E-01 -.968246278328E-01 -.117815051255E+00 -.140908114251E+00 -.166226693095E+00 -.193878249699E+00 -.223945644936E+00 -.256478870224E+00 End of Dataset PAW_PBE Na 08Apr2002 1.00000000000000000 parameters from PSCTR are: VRHFIN =Na: s1p0 LEXCH = PE EATOM = 5.1581 eV, .3791 Ry TITEL = PAW_PBE Na 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.800 partial core radius POMASS = 22.990; ZVAL = 1.000 mass and valenz RCORE = 2.200 outmost cutoff radius RWIGS = 3.320; RWIGS = 1.757 wigner-seitz radius (au A) ENMAX = 101.968; ENMIN = 76.476 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 250.695 DEXC = -.224 RMAX = 4.566 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.259 radius for radial grids QCUT = -2.738; QGAM = 5.475 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 2.200 0 2.000 23 2.200 1 .000 23 2.200 2 .000 23 2.200 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 .348 .334 .326 .310 .302 .284 .267 .258 .240 .222 .214 .197 .181 .166 .151 .137 .124 .112 .101 .853E-01 .760E-01 .674E-01 .559E-01 .490E-01 .428E-01 .347E-01 .277E-01 .237E-01 .186E-01 .143E-01 .109E-01 .814E-02 .600E-02 .437E-02 .315E-02 .227E-02 .150E-02 .115E-02 .878E-03 .781E-03 .729E-03 .720E-03 .719E-03 .706E-03 .674E-03 .622E-03 .554E-03 .458E-03 .380E-03 .292E-03 .221E-03 .179E-03 .144E-03 .125E-03 .118E-03 .117E-03 .116E-03 .112E-03 .102E-03 .878E-04 .713E-04 .558E-04 .437E-04 .350E-04 .317E-04 .309E-04 .307E-04 .295E-04 .259E-04 .215E-04 .163E-04 .124E-04 .103E-04 .973E-05 .968E-05 .927E-05 .801E-05 .626E-05 .453E-05 .365E-05 .338E-05 .335E-05 .313E-05 .253E-05 .185E-05 .142E-05 .129E-05 .127E-05 .116E-05 .917E-06 .668E-06 .563E-06 .549E-06 .520E-06 .423E-06 .321E-06 .275E-06 .272E-06 .250E-06 .201E-06 END of PSCTR-controll parameters local part 85.0376694860515556 -.18316053E+02 -.18302544E+02 -.18269466E+02 -.18214418E+02 -.18137523E+02 -.18038955E+02 -.17918939E+02 -.17777753E+02 -.17615727E+02 -.17433244E+02 -.17230737E+02 -.17008687E+02 -.16767626E+02 -.16508124E+02 -.16230795E+02 -.15936287E+02 -.15625280E+02 -.15298485E+02 -.14956637E+02 -.14600495E+02 -.14230838E+02 -.13848466E+02 -.13454192E+02 -.13048848E+02 -.12633277E+02 -.12208332E+02 -.11774877E+02 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.139715145591E+01 .147833745055E+01 End of Dataset PAW_PBE Fe 06Sep2000 8.00000000000000000 parameters from PSCTR are: VRHFIN =Fe: d7 s1 LEXCH = PE EATOM = 594.4687 eV, 43.6922 Ry TITEL = PAW_PBE Fe 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 55.847; ZVAL = 8.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.460; RWIGS = 1.302 wigner-seitz radius (au A) ENMAX = 267.883; ENMIN = 200.912 eV RCLOC = 1.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 511.368 DEXC = -.022 RMAX = 2.817 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.442 radius for radial grids QCUT = -4.437; QGAM = 8.874 optimization parameters Description l E TYP RCUT TYP RCUT 2 .000 23 2.300 2 .000 23 2.300 0 .000 23 2.300 0 .000 23 2.300 1 -.200 23 2.300 1 .000 23 2.300 3 .000 7 .000 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 97.7 96.4 95.6 94.1 93.3 91.6 89.9 88.9 87.0 85.0 84.0 81.9 79.7 77.4 75.1 72.7 70.3 67.9 65.4 61.7 59.2 56.6 52.9 50.4 47.9 44.3 40.8 38.4 35.1 31.9 28.8 25.9 23.2 20.6 18.2 16.0 13.3 11.5 9.41 8.01 6.38 5.01 3.88 2.94 2.20 1.60 1.15 .727 .490 .288 .162 .101 .573E-01 .367E-01 .282E-01 .268E-01 .268E-01 .258E-01 .231E-01 .190E-01 .144E-01 .102E-01 .691E-02 .438E-02 .323E-02 .271E-02 .262E-02 .260E-02 .239E-02 .203E-02 .152E-02 .106E-02 .729E-03 .564E-03 .513E-03 .508E-03 .481E-03 .409E-03 .300E-03 .215E-03 .160E-03 .144E-03 .142E-03 .131E-03 .105E-03 .764E-04 .571E-04 .504E-04 .494E-04 .447E-04 .342E-04 .254E-04 .210E-04 .204E-04 .186E-04 .144E-04 .107E-04 .960E-05 .924E-05 .776E-05 END of PSCTR-controll parameters local part 81.2582175088937078 .86360772E+02 .86347328E+02 .86306975E+02 .86239767E+02 .86145770E+02 .86025081E+02 .85877820E+02 .85704132E+02 .85504188E+02 .85278179E+02 .85026322E+02 .84748853E+02 .84446029E+02 .84118129E+02 .83765451E+02 .83388314E+02 .82987056E+02 .82562038E+02 .82113638E+02 .81642258E+02 .81148318E+02 .80632260E+02 .80094548E+02 .79535665E+02 .78956113E+02 .78356416E+02 .77737115E+02 .77098769E+02 .76441955E+02 .75767265E+02 .75075306E+02 .74366700E+02 .73642080E+02 .72902093E+02 .72147396E+02 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