electronic iteration step ---convergence problem due to reco
Posted: Wed Apr 16, 2008 11:18 am
hello,
last night, i have recompiled vasp.4.6.31 by adding the VTST codes, the making process is smoothly done, and no problems were found. then, the i found the CI-NEB and newoptimizers had been added the current version of VASP. so happy !
however, when i did a test to the newoptimizer based a converged NEB job, which has been done before recompiled and want to see its efficiency, the suprising problem comes: the electronic iteration step can not converged after 75 steps.
this is the OSZCAR:
[hpli@hpib 03]$ cat OSZICAR
N E dE d eps ncg rms rms(c)
DAV: 1 0.236054967235E+03 0.23605E+03 -0.84756E+04 5144 0.821E+02
DAV: 2 -0.142362594340E+04 -0.16597E+04 -0.14577E+04 5728 0.232E+02
DAV: 3 -0.178294696767E+04 -0.35932E+03 -0.33682E+03 7608 0.126E+02
DAV: 4 -0.180542351858E+04 -0.22477E+02 -0.22310E+02 7608 0.353E+01
DAV: 5 -0.180632846917E+04 -0.90495E+00 -0.90445E+00 8056 0.594E+00 0.170E+02
DAV: 6 -0.249149144245E+04 -0.68516E+03 -0.77691E+02 7340 0.265E+02 0.244E+02
DAV: 7 -0.767420822535E+03 0.17241E+04 -0.15648E+03 6160 0.147E+02 0.147E+02
DAV: 8 -0.848417655539E+03 -0.80997E+02 -0.41001E+02 6312 0.114E+02 0.128E+02
DAV: 9 -0.793437638470E+03 0.54980E+02 -0.13785E+02 5640 0.802E+01 0.109E+02
DAV: 10 -0.842028535493E+03 -0.48591E+02 -0.14780E+02 5712 0.106E+02 0.117E+02
DAV: 11 -0.910953098740E+03 -0.68925E+02 -0.63097E+01 5784 0.829E+01 0.115E+02
DAV: 12 -0.854877266093E+03 0.56076E+02 -0.79214E+01 5784 0.559E+01 0.833E+01
DAV: 13 -0.842693377167E+03 0.12184E+02 -0.32948E+01 5832 0.744E+01 0.988E+01
DAV: 14 -0.828811797270E+03 0.13882E+02 -0.36784E+01 5920 0.579E+01 0.737E+01
DAV: 15 -0.854786204907E+03 -0.25974E+02 -0.41853E+01 6032 0.752E+01 0.842E+01
DAV: 16 -0.888226673574E+03 -0.33440E+02 -0.43529E+01 6128 0.760E+01 0.114E+02
DAV: 17 -0.993340393423E+03 -0.10511E+03 -0.11728E+02 6464 0.789E+01 0.112E+02
DAV: 18 -0.912541037258E+03 0.80799E+02 -0.54062E+01 6272 0.781E+01 0.919E+01
DAV: 19 -0.934005097114E+03 -0.21464E+02 -0.45322E+01 6336 0.817E+01 0.101E+02
DAV: 20 -0.923662494949E+03 0.10343E+02 -0.26434E+01 6496 0.849E+01 0.102E+02
DAV: 21 -0.911758248903E+03 0.11904E+02 -0.29450E+01 6384 0.712E+01 0.947E+01
DAV: 22 -0.923975388087E+03 -0.12217E+02 -0.59378E+01 6568 0.827E+01 0.105E+02
DAV: 23 -0.944699311586E+03 -0.20724E+02 -0.25044E+01 6424 0.809E+01 0.963E+01
DAV: 24 -0.924658339152E+03 0.20041E+02 -0.48408E+01 6552 0.897E+01 0.106E+02
DAV: 25 -0.949335689167E+03 -0.24677E+02 -0.34729E+01 6416 0.836E+01 0.980E+01
DAV: 26 -0.922176571587E+03 0.27159E+02 -0.49225E+01 6480 0.868E+01 0.107E+02
DAV: 27 -0.944671937202E+03 -0.22495E+02 -0.36536E+01 6456 0.822E+01 0.972E+01
DAV: 28 -0.920916313720E+03 0.23756E+02 -0.40025E+01 6512 0.842E+01 0.106E+02
DAV: 29 -0.948922069437E+03 -0.28006E+02 -0.36312E+01 6448 0.804E+01 0.998E+01
DAV: 30 -0.920795413905E+03 0.28127E+02 -0.44832E+01 6432 0.833E+01 0.107E+02
DAV: 31 -0.947723595276E+03 -0.26928E+02 -0.35317E+01 6432 0.801E+01 0.989E+01
DAV: 32 -0.920573962132E+03 0.27150E+02 -0.42948E+01 6400 0.819E+01 0.107E+02
DAV: 33 -0.942777142526E+03 -0.22203E+02 -0.36574E+01 6416 0.783E+01 0.995E+01
DAV: 34 -0.918734826980E+03 0.24042E+02 -0.44901E+01 6416 0.827E+01 0.107E+02
DAV: 35 -0.947018724102E+03 -0.28284E+02 -0.36856E+01 6416 0.784E+01 0.101E+02
DAV: 36 -0.920948216455E+03 0.26071E+02 -0.45876E+01 6384 0.835E+01 0.107E+02
DAV: 37 -0.946307978215E+03 -0.25360E+02 -0.34392E+01 6384 0.784E+01 0.996E+01
DAV: 38 -0.919974508161E+03 0.26333E+02 -0.43924E+01 6352 0.815E+01 0.107E+02
DAV: 39 -0.949150031058E+03 -0.29176E+02 -0.36463E+01 6352 0.796E+01 0.101E+02
DAV: 40 -0.922584906894E+03 0.26565E+02 -0.42075E+01 6352 0.834E+01 0.108E+02
DAV: 41 -0.949751915394E+03 -0.27167E+02 -0.36432E+01 6384 0.793E+01 0.100E+02
DAV: 42 -0.922886512719E+03 0.26865E+02 -0.42384E+01 6384 0.827E+01 0.108E+02
DAV: 43 -0.950374869739E+03 -0.27488E+02 -0.36743E+01 6368 0.790E+01 0.100E+02
DAV: 44 -0.923680446509E+03 0.26694E+02 -0.44523E+01 6360 0.821E+01 0.108E+02
DAV: 45 -0.952697869290E+03 -0.29017E+02 -0.37536E+01 6384 0.798E+01 0.102E+02
DAV: 46 -0.925703545868E+03 0.26994E+02 -0.44153E+01 6384 0.836E+01 0.109E+02
DAV: 47 -0.953439688391E+03 -0.27736E+02 -0.38138E+01 6400 0.800E+01 0.101E+02
DAV: 48 -0.925684213578E+03 0.27755E+02 -0.44822E+01 6400 0.822E+01 0.109E+02
DAV: 49 -0.958489152736E+03 -0.32805E+02 -0.37829E+01 6400 0.810E+01 0.102E+02
DAV: 50 -0.932023879375E+03 0.26465E+02 -0.44619E+01 6368 0.845E+01 0.111E+02
DAV: 51 -0.994192118349E+03 -0.62168E+02 -0.46968E+01 6368 0.102E+02 0.114E+02
DAV: 52 -0.943721025118E+03 0.50471E+02 -0.64486E+01 6400 0.868E+01 0.107E+02
DAV: 53 -0.104028262171E+04 -0.96562E+02 -0.49679E+01 6368 0.106E+02 0.118E+02
DAV: 54 -0.960020111705E+03 0.80263E+02 -0.90244E+01 6304 0.822E+01 0.108E+02
DAV: 55 -0.104349674021E+04 -0.83477E+02 -0.41058E+01 6416 0.103E+02 0.115E+02
DAV: 56 -0.890393516018E+03 0.15310E+03 -0.58829E+01 6056 0.546E+01 0.922E+01
DAV: 57 -0.976926859194E+03 -0.86533E+02 -0.61795E+01 6112 0.814E+01 0.110E+02
DAV: 58 -0.917441591981E+03 0.59485E+02 -0.39521E+01 6064 0.663E+01 0.105E+02
DAV: 59 -0.103279930075E+04 -0.11536E+03 -0.54799E+01 6328 0.911E+01 0.116E+02
DAV: 60 -0.912719651931E+03 0.12008E+03 -0.46982E+01 6256 0.679E+01 0.105E+02
DAV: 61 -0.102790949024E+04 -0.11519E+03 -0.64799E+01 6360 0.103E+02 0.120E+02
DAV: 62 -0.921080136271E+03 0.10683E+03 -0.93147E+01 6384 0.753E+01 0.123E+02
DAV: 63 -0.105635739461E+04 -0.13528E+03 -0.10553E+02 6504 0.106E+02 0.125E+02
DAV: 64 -0.930721631404E+03 0.12564E+03 -0.53430E+01 6096 0.536E+01 0.106E+02
DAV: 65 -0.103763910867E+04 -0.10692E+03 -0.82603E+01 6328 0.984E+01 0.117E+02
DAV: 66 -0.929144224974E+03 0.10849E+03 -0.44487E+01 6048 0.683E+01 0.108E+02
DAV: 67 -0.959528326580E+03 -0.30384E+02 -0.56338E+01 6192 0.945E+01 0.967E+01
DAV: 68 -0.910198671921E+03 0.49330E+02 -0.36489E+01 6000 0.396E+01 0.100E+02
DAV: 69 -0.948008428401E+03 -0.37810E+02 -0.57660E+01 6072 0.671E+01 0.942E+01
DAV: 70 -0.927999759319E+03 0.20009E+02 -0.58096E+01 5976 0.453E+01 0.102E+02
DAV: 71 -0.978535167493E+03 -0.50535E+02 -0.44890E+01 6336 0.824E+01 0.979E+01
DAV: 72 -0.935989999232E+03 0.42545E+02 -0.59319E+01 6272 0.637E+01 0.104E+02
DAV: 73 -0.100431943323E+04 -0.68329E+02 -0.53801E+01 6432 0.816E+01 0.103E+02
DAV: 74 -0.933260809635E+03 0.71059E+02 -0.42888E+01 6416 0.673E+01 0.105E+02
DAV: 75 -0.997773067209E+03 -0.64512E+02 -0.55344E+01 6464 0.797E+01
1 F= -.83389133E+04 E0= -.83389135E+04 d E =-.833891E+04 mag= 30.6383
first, i would think that whether is just problemetic with the new optizimer. so , i switched off this new optimizers, and just redo a job(stationary point) that within several electronic iteration steps before recompile vasp. surprisingly, bad news comes . within 75 electronic iteration steps, it also can't converge . following is the OSZICAR:
N E dE d eps ncg rms rms(c)
RMM: 1 -0.681358733921E+04 -0.68136E+04 -0.17989E+05 1920 0.223E+03
RMM: 2 -0.169291385120E+04 0.51207E+04 0.60812E+04 1920 0.730E+02
RMM: 3 0.139463907053E+04 0.30876E+04 0.57363E+04 1920 0.980E+02
RMM: 4 0.452178352623E+03 -0.94246E+03 0.22409E+04 1920 0.158E+03
RMM: 5 0.270907638173E+04 0.22569E+04 0.32184E+04 1920 0.178E+03
RMM: 6 0.833177233821E+03 -0.18759E+04 -0.26885E+04 1920 0.206E+03
RMM: 7 0.212851248256E+04 0.12953E+04 -0.58147E+04 1920 0.213E+03
RMM: 8 0.423113305656E+03 -0.17054E+04 -0.91100E+04 1920 0.257E+03
RMM: 9 -0.779605215406E+04 -0.82192E+04 -0.11747E+05 5852 0.234E+03
RMM: 10 -0.950539019044E+04 -0.17093E+04 -0.10130E+04 3841 0.670E+02
RMM: 11 -0.100886973990E+05 -0.58331E+03 -0.52564E+03 3840 0.453E+02
RMM: 12 -0.103090652488E+05 -0.22037E+03 -0.18302E+03 3840 0.309E+02 0.256E+02
RMM: 13 -0.734693084318E+04 0.29621E+04 -0.36892E+03 5708 0.322E+02 0.220E+02
RMM: 14 -0.601334010623E+04 0.13336E+04 -0.15501E+03 4451 0.165E+02 0.141E+02
RMM: 15 -0.577818244778E+04 0.23516E+03 -0.15584E+03 5811 0.134E+02 0.117E+02
RMM: 16 -0.626256971152E+04 -0.48439E+03 -0.14776E+03 5794 0.305E+02 0.160E+02
RMM: 17 -0.652415275538E+04 -0.26158E+03 -0.48988E+03 5281 0.278E+02 0.207E+02
RMM: 18 -0.640281647568E+04 0.12134E+03 -0.13414E+03 5455 0.110E+02 0.236E+02
RMM: 19 -0.627428196082E+04 0.12853E+03 -0.57464E+02 5792 0.607E+01 0.231E+02
RMM: 20 -0.630184445988E+04 -0.27562E+02 -0.16068E+02 5664 0.333E+01 0.246E+02
RMM: 21 -0.619786476594E+04 0.10398E+03 -0.49966E+01 5725 0.196E+01 0.226E+02
RMM: 22 -0.606635335115E+04 0.13151E+03 -0.28786E+01 5207 0.178E+01 0.135E+02
RMM: 23 -0.608921331100E+04 -0.22860E+02 -0.77928E+01 5328 0.242E+01 0.112E+02
RMM: 24 -0.607527068261E+04 0.13943E+02 -0.16581E+01 4416 0.154E+01 0.104E+02
RMM: 25 -0.622813891291E+04 -0.15287E+03 -0.15126E+02 5020 0.375E+01 0.124E+02
RMM: 26 -0.656336129653E+04 -0.33522E+03 -0.11753E+02 4833 0.409E+01 0.114E+02
RMM: 27 -0.647945897857E+04 0.83902E+02 -0.92266E+01 5110 0.361E+01 0.117E+02
RMM: 28 -0.635784902695E+04 0.12161E+03 -0.61141E+01 4943 0.278E+01 0.944E+01
RMM: 29 -0.648227036024E+04 -0.12442E+03 -0.36611E+01 5321 0.206E+01 0.976E+01
RMM: 30 -0.655221596302E+04 -0.69946E+02 -0.10169E+01 5038 0.106E+01 0.972E+01
RMM: 31 -0.665820539350E+04 -0.10599E+03 -0.25027E+01 5295 0.161E+01 0.139E+02
RMM: 32 -0.674418465001E+04 -0.85979E+02 -0.31321E+01 5434 0.186E+01 0.118E+02
RMM: 33 -0.682394457402E+04 -0.79760E+02 -0.17221E+01 5213 0.142E+01 0.146E+02
RMM: 34 -0.689764375061E+04 -0.73699E+02 -0.11992E+01 5388 0.108E+01 0.147E+02
RMM: 35 -0.720396847829E+04 -0.30632E+03 -0.28255E+01 5152 0.165E+01 0.154E+02
RMM: 36 -0.770626570576E+04 -0.50230E+03 -0.42046E+01 5130 0.260E+01 0.168E+02
RMM: 37 -0.793578552772E+04 -0.22952E+03 -0.31363E+01 5488 0.156E+01 0.176E+02
RMM: 38 -0.789097220136E+04 0.44813E+02 -0.40709E+00 4800 0.726E+00 0.176E+02
RMM: 39 -0.111846503727E+05 -0.32937E+04 -0.45784E+02 5698 0.715E+01 0.235E+02
RMM: 40 -0.172346305883E+05 -0.60500E+04 0.56002E+03 5733 0.498E+02 0.287E+02
RMM: 41 -0.162305335529E+05 0.10041E+04 -0.27895E+03 4720 0.376E+02 0.303E+02
RMM: 42 -0.168881673693E+05 -0.65763E+03 -0.92802E+02 4091 0.307E+02 0.313E+02
RMM: 43 -0.156739518819E+05 0.12142E+04 0.41393E+02 5670 0.283E+02 0.306E+02
RMM: 44 -0.169778304933E+05 -0.13039E+04 -0.50613E+02 5413 0.134E+02 0.318E+02
RMM: 45 -0.187771238050E+05 -0.17993E+04 0.78842E+03 5525 0.268E+02 0.336E+02
RMM: 46 -0.200710014778E+05 -0.12939E+04 -0.26986E+02 5688 0.125E+02 0.355E+02
RMM: 47 -0.200822607117E+05 -0.11259E+02 -0.28813E+02 5649 0.111E+02 0.355E+02
RMM: 48 -0.208538024245E+05 -0.77154E+03 -0.22213E+02 5443 0.115E+02 0.360E+02
RMM: 49 -0.216287360991E+05 -0.77493E+03 -0.13120E+02 5571 0.116E+02 0.368E+02
RMM: 50 -0.214956740548E+05 0.13306E+03 -0.23599E+02 4891 0.136E+02 0.367E+02
RMM: 51 -0.214984789187E+05 -0.28049E+01 -0.38639E+02 5188 0.135E+02 0.366E+02
RMM: 52 -0.208318375390E+05 0.66664E+03 0.89902E+02 5256 0.209E+02 0.355E+02
RMM: 53 -0.205436384405E+05 0.28820E+03 -0.51983E+02 4646 0.255E+02 0.358E+02
RMM: 54 -0.206045353862E+05 -0.60897E+02 -0.16405E+02 5123 0.113E+02 0.359E+02
RMM: 55 -0.205276969688E+05 0.76838E+02 -0.20411E+02 5494 0.936E+01 0.358E+02
RMM: 56 -0.200574139092E+05 0.47028E+03 -0.27088E+02 5518 0.935E+01 0.354E+02
RMM: 57 -0.200945316759E+05 -0.37118E+02 -0.12974E+01 5572 0.564E+01 0.355E+02
RMM: 58 -0.196929822998E+05 0.40155E+03 -0.84282E+01 5704 0.589E+01 0.351E+02
RMM: 59 -0.189288463253E+05 0.76414E+03 -0.42930E+01 5673 0.514E+01 0.341E+02
RMM: 60 -0.189803434848E+05 -0.51497E+02 -0.24069E+02 5275 0.998E+01 0.347E+02
RMM: 61 -0.182766215184E+05 0.70372E+03 0.99336E+03 5659 0.342E+02 0.327E+02
RMM: 62 -0.157761028390E+05 0.25005E+04 -0.24832E+03 5367 0.268E+02 0.317E+02
RMM: 63 -0.743251358795E+04 0.83436E+04 -0.19047E+03 4949 0.183E+02 0.179E+02
RMM: 64 -0.711575109462E+04 0.31676E+03 -0.17568E+03 5798 0.119E+02 0.192E+02
RMM: 65 -0.672467980452E+04 0.39107E+03 -0.14318E+03 5817 0.963E+01 0.197E+02
RMM: 66 -0.653778120161E+04 0.18690E+03 -0.86797E+02 5816 0.815E+01 0.192E+02
RMM: 67 -0.674858096383E+04 -0.21080E+03 -0.46804E+02 5576 0.575E+01 0.181E+02
RMM: 68 -0.762470339306E+04 -0.87612E+03 0.26318E+02 5309 0.173E+02 0.195E+02
RMM: 69 -0.820332794361E+04 -0.57862E+03 -0.13281E+03 5072 0.154E+02 0.201E+02
RMM: 70 -0.784020768015E+04 0.36312E+03 -0.46796E+02 5164 0.952E+01 0.198E+02
RMM: 71 -0.818686614749E+04 -0.34666E+03 -0.59027E+00 5780 0.991E+01 0.211E+02
RMM: 72 -0.837099717701E+04 -0.18413E+03 -0.61971E+02 4155 0.127E+02 0.215E+02
RMM: 73 -0.767009258456E+04 0.70090E+03 -0.75802E+01 4657 0.390E+01 0.202E+02
RMM: 74 -0.760514614468E+04 0.64946E+02 -0.52186E+01 5600 0.267E+01 0.201E+02
RMM: 75 -0.765574993382E+04 -0.50604E+02 -0.24891E+01 5209 0.126E+01
1 F= -.76557499E+04 E0= -.76557476E+04 d E =-.765575E+04 mag= 32.2727
what's the problem ? waiting for your kindly reply :)
last night, i have recompiled vasp.4.6.31 by adding the VTST codes, the making process is smoothly done, and no problems were found. then, the i found the CI-NEB and newoptimizers had been added the current version of VASP. so happy !
however, when i did a test to the newoptimizer based a converged NEB job, which has been done before recompiled and want to see its efficiency, the suprising problem comes: the electronic iteration step can not converged after 75 steps.
this is the OSZCAR:
[hpli@hpib 03]$ cat OSZICAR
N E dE d eps ncg rms rms(c)
DAV: 1 0.236054967235E+03 0.23605E+03 -0.84756E+04 5144 0.821E+02
DAV: 2 -0.142362594340E+04 -0.16597E+04 -0.14577E+04 5728 0.232E+02
DAV: 3 -0.178294696767E+04 -0.35932E+03 -0.33682E+03 7608 0.126E+02
DAV: 4 -0.180542351858E+04 -0.22477E+02 -0.22310E+02 7608 0.353E+01
DAV: 5 -0.180632846917E+04 -0.90495E+00 -0.90445E+00 8056 0.594E+00 0.170E+02
DAV: 6 -0.249149144245E+04 -0.68516E+03 -0.77691E+02 7340 0.265E+02 0.244E+02
DAV: 7 -0.767420822535E+03 0.17241E+04 -0.15648E+03 6160 0.147E+02 0.147E+02
DAV: 8 -0.848417655539E+03 -0.80997E+02 -0.41001E+02 6312 0.114E+02 0.128E+02
DAV: 9 -0.793437638470E+03 0.54980E+02 -0.13785E+02 5640 0.802E+01 0.109E+02
DAV: 10 -0.842028535493E+03 -0.48591E+02 -0.14780E+02 5712 0.106E+02 0.117E+02
DAV: 11 -0.910953098740E+03 -0.68925E+02 -0.63097E+01 5784 0.829E+01 0.115E+02
DAV: 12 -0.854877266093E+03 0.56076E+02 -0.79214E+01 5784 0.559E+01 0.833E+01
DAV: 13 -0.842693377167E+03 0.12184E+02 -0.32948E+01 5832 0.744E+01 0.988E+01
DAV: 14 -0.828811797270E+03 0.13882E+02 -0.36784E+01 5920 0.579E+01 0.737E+01
DAV: 15 -0.854786204907E+03 -0.25974E+02 -0.41853E+01 6032 0.752E+01 0.842E+01
DAV: 16 -0.888226673574E+03 -0.33440E+02 -0.43529E+01 6128 0.760E+01 0.114E+02
DAV: 17 -0.993340393423E+03 -0.10511E+03 -0.11728E+02 6464 0.789E+01 0.112E+02
DAV: 18 -0.912541037258E+03 0.80799E+02 -0.54062E+01 6272 0.781E+01 0.919E+01
DAV: 19 -0.934005097114E+03 -0.21464E+02 -0.45322E+01 6336 0.817E+01 0.101E+02
DAV: 20 -0.923662494949E+03 0.10343E+02 -0.26434E+01 6496 0.849E+01 0.102E+02
DAV: 21 -0.911758248903E+03 0.11904E+02 -0.29450E+01 6384 0.712E+01 0.947E+01
DAV: 22 -0.923975388087E+03 -0.12217E+02 -0.59378E+01 6568 0.827E+01 0.105E+02
DAV: 23 -0.944699311586E+03 -0.20724E+02 -0.25044E+01 6424 0.809E+01 0.963E+01
DAV: 24 -0.924658339152E+03 0.20041E+02 -0.48408E+01 6552 0.897E+01 0.106E+02
DAV: 25 -0.949335689167E+03 -0.24677E+02 -0.34729E+01 6416 0.836E+01 0.980E+01
DAV: 26 -0.922176571587E+03 0.27159E+02 -0.49225E+01 6480 0.868E+01 0.107E+02
DAV: 27 -0.944671937202E+03 -0.22495E+02 -0.36536E+01 6456 0.822E+01 0.972E+01
DAV: 28 -0.920916313720E+03 0.23756E+02 -0.40025E+01 6512 0.842E+01 0.106E+02
DAV: 29 -0.948922069437E+03 -0.28006E+02 -0.36312E+01 6448 0.804E+01 0.998E+01
DAV: 30 -0.920795413905E+03 0.28127E+02 -0.44832E+01 6432 0.833E+01 0.107E+02
DAV: 31 -0.947723595276E+03 -0.26928E+02 -0.35317E+01 6432 0.801E+01 0.989E+01
DAV: 32 -0.920573962132E+03 0.27150E+02 -0.42948E+01 6400 0.819E+01 0.107E+02
DAV: 33 -0.942777142526E+03 -0.22203E+02 -0.36574E+01 6416 0.783E+01 0.995E+01
DAV: 34 -0.918734826980E+03 0.24042E+02 -0.44901E+01 6416 0.827E+01 0.107E+02
DAV: 35 -0.947018724102E+03 -0.28284E+02 -0.36856E+01 6416 0.784E+01 0.101E+02
DAV: 36 -0.920948216455E+03 0.26071E+02 -0.45876E+01 6384 0.835E+01 0.107E+02
DAV: 37 -0.946307978215E+03 -0.25360E+02 -0.34392E+01 6384 0.784E+01 0.996E+01
DAV: 38 -0.919974508161E+03 0.26333E+02 -0.43924E+01 6352 0.815E+01 0.107E+02
DAV: 39 -0.949150031058E+03 -0.29176E+02 -0.36463E+01 6352 0.796E+01 0.101E+02
DAV: 40 -0.922584906894E+03 0.26565E+02 -0.42075E+01 6352 0.834E+01 0.108E+02
DAV: 41 -0.949751915394E+03 -0.27167E+02 -0.36432E+01 6384 0.793E+01 0.100E+02
DAV: 42 -0.922886512719E+03 0.26865E+02 -0.42384E+01 6384 0.827E+01 0.108E+02
DAV: 43 -0.950374869739E+03 -0.27488E+02 -0.36743E+01 6368 0.790E+01 0.100E+02
DAV: 44 -0.923680446509E+03 0.26694E+02 -0.44523E+01 6360 0.821E+01 0.108E+02
DAV: 45 -0.952697869290E+03 -0.29017E+02 -0.37536E+01 6384 0.798E+01 0.102E+02
DAV: 46 -0.925703545868E+03 0.26994E+02 -0.44153E+01 6384 0.836E+01 0.109E+02
DAV: 47 -0.953439688391E+03 -0.27736E+02 -0.38138E+01 6400 0.800E+01 0.101E+02
DAV: 48 -0.925684213578E+03 0.27755E+02 -0.44822E+01 6400 0.822E+01 0.109E+02
DAV: 49 -0.958489152736E+03 -0.32805E+02 -0.37829E+01 6400 0.810E+01 0.102E+02
DAV: 50 -0.932023879375E+03 0.26465E+02 -0.44619E+01 6368 0.845E+01 0.111E+02
DAV: 51 -0.994192118349E+03 -0.62168E+02 -0.46968E+01 6368 0.102E+02 0.114E+02
DAV: 52 -0.943721025118E+03 0.50471E+02 -0.64486E+01 6400 0.868E+01 0.107E+02
DAV: 53 -0.104028262171E+04 -0.96562E+02 -0.49679E+01 6368 0.106E+02 0.118E+02
DAV: 54 -0.960020111705E+03 0.80263E+02 -0.90244E+01 6304 0.822E+01 0.108E+02
DAV: 55 -0.104349674021E+04 -0.83477E+02 -0.41058E+01 6416 0.103E+02 0.115E+02
DAV: 56 -0.890393516018E+03 0.15310E+03 -0.58829E+01 6056 0.546E+01 0.922E+01
DAV: 57 -0.976926859194E+03 -0.86533E+02 -0.61795E+01 6112 0.814E+01 0.110E+02
DAV: 58 -0.917441591981E+03 0.59485E+02 -0.39521E+01 6064 0.663E+01 0.105E+02
DAV: 59 -0.103279930075E+04 -0.11536E+03 -0.54799E+01 6328 0.911E+01 0.116E+02
DAV: 60 -0.912719651931E+03 0.12008E+03 -0.46982E+01 6256 0.679E+01 0.105E+02
DAV: 61 -0.102790949024E+04 -0.11519E+03 -0.64799E+01 6360 0.103E+02 0.120E+02
DAV: 62 -0.921080136271E+03 0.10683E+03 -0.93147E+01 6384 0.753E+01 0.123E+02
DAV: 63 -0.105635739461E+04 -0.13528E+03 -0.10553E+02 6504 0.106E+02 0.125E+02
DAV: 64 -0.930721631404E+03 0.12564E+03 -0.53430E+01 6096 0.536E+01 0.106E+02
DAV: 65 -0.103763910867E+04 -0.10692E+03 -0.82603E+01 6328 0.984E+01 0.117E+02
DAV: 66 -0.929144224974E+03 0.10849E+03 -0.44487E+01 6048 0.683E+01 0.108E+02
DAV: 67 -0.959528326580E+03 -0.30384E+02 -0.56338E+01 6192 0.945E+01 0.967E+01
DAV: 68 -0.910198671921E+03 0.49330E+02 -0.36489E+01 6000 0.396E+01 0.100E+02
DAV: 69 -0.948008428401E+03 -0.37810E+02 -0.57660E+01 6072 0.671E+01 0.942E+01
DAV: 70 -0.927999759319E+03 0.20009E+02 -0.58096E+01 5976 0.453E+01 0.102E+02
DAV: 71 -0.978535167493E+03 -0.50535E+02 -0.44890E+01 6336 0.824E+01 0.979E+01
DAV: 72 -0.935989999232E+03 0.42545E+02 -0.59319E+01 6272 0.637E+01 0.104E+02
DAV: 73 -0.100431943323E+04 -0.68329E+02 -0.53801E+01 6432 0.816E+01 0.103E+02
DAV: 74 -0.933260809635E+03 0.71059E+02 -0.42888E+01 6416 0.673E+01 0.105E+02
DAV: 75 -0.997773067209E+03 -0.64512E+02 -0.55344E+01 6464 0.797E+01
1 F= -.83389133E+04 E0= -.83389135E+04 d E =-.833891E+04 mag= 30.6383
first, i would think that whether is just problemetic with the new optizimer. so , i switched off this new optimizers, and just redo a job(stationary point) that within several electronic iteration steps before recompile vasp. surprisingly, bad news comes . within 75 electronic iteration steps, it also can't converge . following is the OSZICAR:
N E dE d eps ncg rms rms(c)
RMM: 1 -0.681358733921E+04 -0.68136E+04 -0.17989E+05 1920 0.223E+03
RMM: 2 -0.169291385120E+04 0.51207E+04 0.60812E+04 1920 0.730E+02
RMM: 3 0.139463907053E+04 0.30876E+04 0.57363E+04 1920 0.980E+02
RMM: 4 0.452178352623E+03 -0.94246E+03 0.22409E+04 1920 0.158E+03
RMM: 5 0.270907638173E+04 0.22569E+04 0.32184E+04 1920 0.178E+03
RMM: 6 0.833177233821E+03 -0.18759E+04 -0.26885E+04 1920 0.206E+03
RMM: 7 0.212851248256E+04 0.12953E+04 -0.58147E+04 1920 0.213E+03
RMM: 8 0.423113305656E+03 -0.17054E+04 -0.91100E+04 1920 0.257E+03
RMM: 9 -0.779605215406E+04 -0.82192E+04 -0.11747E+05 5852 0.234E+03
RMM: 10 -0.950539019044E+04 -0.17093E+04 -0.10130E+04 3841 0.670E+02
RMM: 11 -0.100886973990E+05 -0.58331E+03 -0.52564E+03 3840 0.453E+02
RMM: 12 -0.103090652488E+05 -0.22037E+03 -0.18302E+03 3840 0.309E+02 0.256E+02
RMM: 13 -0.734693084318E+04 0.29621E+04 -0.36892E+03 5708 0.322E+02 0.220E+02
RMM: 14 -0.601334010623E+04 0.13336E+04 -0.15501E+03 4451 0.165E+02 0.141E+02
RMM: 15 -0.577818244778E+04 0.23516E+03 -0.15584E+03 5811 0.134E+02 0.117E+02
RMM: 16 -0.626256971152E+04 -0.48439E+03 -0.14776E+03 5794 0.305E+02 0.160E+02
RMM: 17 -0.652415275538E+04 -0.26158E+03 -0.48988E+03 5281 0.278E+02 0.207E+02
RMM: 18 -0.640281647568E+04 0.12134E+03 -0.13414E+03 5455 0.110E+02 0.236E+02
RMM: 19 -0.627428196082E+04 0.12853E+03 -0.57464E+02 5792 0.607E+01 0.231E+02
RMM: 20 -0.630184445988E+04 -0.27562E+02 -0.16068E+02 5664 0.333E+01 0.246E+02
RMM: 21 -0.619786476594E+04 0.10398E+03 -0.49966E+01 5725 0.196E+01 0.226E+02
RMM: 22 -0.606635335115E+04 0.13151E+03 -0.28786E+01 5207 0.178E+01 0.135E+02
RMM: 23 -0.608921331100E+04 -0.22860E+02 -0.77928E+01 5328 0.242E+01 0.112E+02
RMM: 24 -0.607527068261E+04 0.13943E+02 -0.16581E+01 4416 0.154E+01 0.104E+02
RMM: 25 -0.622813891291E+04 -0.15287E+03 -0.15126E+02 5020 0.375E+01 0.124E+02
RMM: 26 -0.656336129653E+04 -0.33522E+03 -0.11753E+02 4833 0.409E+01 0.114E+02
RMM: 27 -0.647945897857E+04 0.83902E+02 -0.92266E+01 5110 0.361E+01 0.117E+02
RMM: 28 -0.635784902695E+04 0.12161E+03 -0.61141E+01 4943 0.278E+01 0.944E+01
RMM: 29 -0.648227036024E+04 -0.12442E+03 -0.36611E+01 5321 0.206E+01 0.976E+01
RMM: 30 -0.655221596302E+04 -0.69946E+02 -0.10169E+01 5038 0.106E+01 0.972E+01
RMM: 31 -0.665820539350E+04 -0.10599E+03 -0.25027E+01 5295 0.161E+01 0.139E+02
RMM: 32 -0.674418465001E+04 -0.85979E+02 -0.31321E+01 5434 0.186E+01 0.118E+02
RMM: 33 -0.682394457402E+04 -0.79760E+02 -0.17221E+01 5213 0.142E+01 0.146E+02
RMM: 34 -0.689764375061E+04 -0.73699E+02 -0.11992E+01 5388 0.108E+01 0.147E+02
RMM: 35 -0.720396847829E+04 -0.30632E+03 -0.28255E+01 5152 0.165E+01 0.154E+02
RMM: 36 -0.770626570576E+04 -0.50230E+03 -0.42046E+01 5130 0.260E+01 0.168E+02
RMM: 37 -0.793578552772E+04 -0.22952E+03 -0.31363E+01 5488 0.156E+01 0.176E+02
RMM: 38 -0.789097220136E+04 0.44813E+02 -0.40709E+00 4800 0.726E+00 0.176E+02
RMM: 39 -0.111846503727E+05 -0.32937E+04 -0.45784E+02 5698 0.715E+01 0.235E+02
RMM: 40 -0.172346305883E+05 -0.60500E+04 0.56002E+03 5733 0.498E+02 0.287E+02
RMM: 41 -0.162305335529E+05 0.10041E+04 -0.27895E+03 4720 0.376E+02 0.303E+02
RMM: 42 -0.168881673693E+05 -0.65763E+03 -0.92802E+02 4091 0.307E+02 0.313E+02
RMM: 43 -0.156739518819E+05 0.12142E+04 0.41393E+02 5670 0.283E+02 0.306E+02
RMM: 44 -0.169778304933E+05 -0.13039E+04 -0.50613E+02 5413 0.134E+02 0.318E+02
RMM: 45 -0.187771238050E+05 -0.17993E+04 0.78842E+03 5525 0.268E+02 0.336E+02
RMM: 46 -0.200710014778E+05 -0.12939E+04 -0.26986E+02 5688 0.125E+02 0.355E+02
RMM: 47 -0.200822607117E+05 -0.11259E+02 -0.28813E+02 5649 0.111E+02 0.355E+02
RMM: 48 -0.208538024245E+05 -0.77154E+03 -0.22213E+02 5443 0.115E+02 0.360E+02
RMM: 49 -0.216287360991E+05 -0.77493E+03 -0.13120E+02 5571 0.116E+02 0.368E+02
RMM: 50 -0.214956740548E+05 0.13306E+03 -0.23599E+02 4891 0.136E+02 0.367E+02
RMM: 51 -0.214984789187E+05 -0.28049E+01 -0.38639E+02 5188 0.135E+02 0.366E+02
RMM: 52 -0.208318375390E+05 0.66664E+03 0.89902E+02 5256 0.209E+02 0.355E+02
RMM: 53 -0.205436384405E+05 0.28820E+03 -0.51983E+02 4646 0.255E+02 0.358E+02
RMM: 54 -0.206045353862E+05 -0.60897E+02 -0.16405E+02 5123 0.113E+02 0.359E+02
RMM: 55 -0.205276969688E+05 0.76838E+02 -0.20411E+02 5494 0.936E+01 0.358E+02
RMM: 56 -0.200574139092E+05 0.47028E+03 -0.27088E+02 5518 0.935E+01 0.354E+02
RMM: 57 -0.200945316759E+05 -0.37118E+02 -0.12974E+01 5572 0.564E+01 0.355E+02
RMM: 58 -0.196929822998E+05 0.40155E+03 -0.84282E+01 5704 0.589E+01 0.351E+02
RMM: 59 -0.189288463253E+05 0.76414E+03 -0.42930E+01 5673 0.514E+01 0.341E+02
RMM: 60 -0.189803434848E+05 -0.51497E+02 -0.24069E+02 5275 0.998E+01 0.347E+02
RMM: 61 -0.182766215184E+05 0.70372E+03 0.99336E+03 5659 0.342E+02 0.327E+02
RMM: 62 -0.157761028390E+05 0.25005E+04 -0.24832E+03 5367 0.268E+02 0.317E+02
RMM: 63 -0.743251358795E+04 0.83436E+04 -0.19047E+03 4949 0.183E+02 0.179E+02
RMM: 64 -0.711575109462E+04 0.31676E+03 -0.17568E+03 5798 0.119E+02 0.192E+02
RMM: 65 -0.672467980452E+04 0.39107E+03 -0.14318E+03 5817 0.963E+01 0.197E+02
RMM: 66 -0.653778120161E+04 0.18690E+03 -0.86797E+02 5816 0.815E+01 0.192E+02
RMM: 67 -0.674858096383E+04 -0.21080E+03 -0.46804E+02 5576 0.575E+01 0.181E+02
RMM: 68 -0.762470339306E+04 -0.87612E+03 0.26318E+02 5309 0.173E+02 0.195E+02
RMM: 69 -0.820332794361E+04 -0.57862E+03 -0.13281E+03 5072 0.154E+02 0.201E+02
RMM: 70 -0.784020768015E+04 0.36312E+03 -0.46796E+02 5164 0.952E+01 0.198E+02
RMM: 71 -0.818686614749E+04 -0.34666E+03 -0.59027E+00 5780 0.991E+01 0.211E+02
RMM: 72 -0.837099717701E+04 -0.18413E+03 -0.61971E+02 4155 0.127E+02 0.215E+02
RMM: 73 -0.767009258456E+04 0.70090E+03 -0.75802E+01 4657 0.390E+01 0.202E+02
RMM: 74 -0.760514614468E+04 0.64946E+02 -0.52186E+01 5600 0.267E+01 0.201E+02
RMM: 75 -0.765574993382E+04 -0.50604E+02 -0.24891E+01 5209 0.126E+01
1 F= -.76557499E+04 E0= -.76557476E+04 d E =-.765575E+04 mag= 32.2727
what's the problem ? waiting for your kindly reply :)