electronic iteration step ---convergence problem due to reco

[alick1102]

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 :)

[graeme]

I do not think this is related to our code. If this is the first electronic step - the program has not reached any new functions.

Make sure to remove any charge or wavecar files, in case those are written or read in a different way between versions.

Also, check that you removed all object files before rebuilding vasp.

Perhaps also check with your old binary to make sure that the run is set up correctly.

Our code does not change the normal operation of vasp.

[alick1102]

thanks a lot.
good news to tell you that this problem has been done!
the exact reason is just the version of ifort compiler, the version 10.0.11 does not support the vasp lib well. i tried an old version, then it works well with vasp.