convergence issue of vasp6

Problems running VASP: crashes, internal errors, "wrong" results.


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zwangdtu
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convergence issue of vasp6

#1 Post by zwangdtu » Wed Apr 06, 2022 11:20 am

Dear developers,

I notice that with the exact same four input files, vasp 5.4.4 and vasp 6.3.0 show completely different convergence behaviors. Specifically, vasp5.4.4 has a very good electronic convergence of each ionic step in a relaxation run. Whereas, the electronic step of vasp6.3.0 never converges. Attached are the testing inputs. Could you please help look into this?

Many thanks!
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merzuk.kaltak
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Re: convergence issue of vasp6

#2 Post by merzuk.kaltak » Fri Apr 08, 2022 3:51 pm

Hello,

The robustness of the RMM algorithm has been improved from 5.4.4 to 6.3.0.
Unfortunately, you are studying a system that is negatively impacted by these changes.
I recommend to switch to the Davidson algorithm ALGO=Normal,
This might be even more efficient since Davidson requires roughly half that many electronic steps than RMM (of version 5.4.4) as shown below.

Code: Select all

       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.140400595673E+05    0.14040E+05   -0.53594E+05  1304   0.143E+03
DAV:   2     0.488680882180E+03   -0.13551E+05   -0.13006E+05  1732   0.449E+02
DAV:   3    -0.111627487427E+04   -0.16050E+04   -0.15747E+04  1468   0.171E+02
DAV:   4    -0.129386608948E+04   -0.17759E+03   -0.17668E+03  2376   0.678E+01
DAV:   5    -0.131016956135E+04   -0.16303E+02   -0.16283E+02  2512   0.195E+01    0.142E+02
DAV:   6    -0.109460659310E+04    0.21556E+03   -0.11355E+03  1720   0.468E+01    0.629E+01
DAV:   7    -0.110266124219E+04   -0.80546E+01   -0.16186E+02  2168   0.211E+01    0.332E+01
DAV:   8    -0.110234640541E+04    0.31484E+00   -0.18540E+01  2168   0.784E+00    0.692E+00
DAV:   9    -0.110225464822E+04    0.91757E-01   -0.52011E+00  2016   0.333E+00    0.348E+00
DAV:  10    -0.110223279191E+04    0.21856E-01   -0.70886E-01  2376   0.156E+00    0.206E+00
DAV:  11    -0.110225173837E+04   -0.18946E-01   -0.16687E-01  1928   0.749E-01    0.746E-01
DAV:  12    -0.110224053745E+04    0.11201E-01   -0.27752E-02  2128   0.356E-01    0.291E-01
DAV:  13    -0.110224066162E+04   -0.12417E-03   -0.93726E-03  2128   0.171E-01    0.191E-01
DAV:  14    -0.110224090356E+04   -0.24194E-03   -0.19782E-03  2152   0.919E-02    0.237E-01
DAV:  15    -0.110224044849E+04    0.45507E-03   -0.73625E-04  2248   0.558E-02    0.673E-02
DAV:  16    -0.110224050538E+04   -0.56892E-04   -0.33398E-04  1760   0.297E-02    0.477E-02
DAV:  17    -0.110224048960E+04    0.15784E-04   -0.82249E-05  1568   0.182E-02    0.206E-02
DAV:  18    -0.110224048974E+04   -0.14194E-06   -0.20590E-05  1016   0.107E-02
   1 F= -.11241355E+04 E0= -.11241254E+04  d E =-.112414E+04
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.108362701618E+04    0.18613E+02   -0.26669E+03  1344   0.848E+01    0.427E+01
DAV:   2    -0.110427613877E+04   -0.20649E+02   -0.27555E+02  1848   0.253E+01    0.161E+01
DAV:   3    -0.110365951924E+04    0.61662E+00   -0.14575E+01  2224   0.771E+00    0.842E+00
DAV:   4    -0.110359670930E+04    0.62810E-01   -0.27115E+00  2152   0.304E+00    0.365E+00
DAV:   5    -0.110361225060E+04   -0.15541E-01   -0.72541E-01  2328   0.146E+00    0.156E+00
DAV:   6    -0.110361598825E+04   -0.37377E-02   -0.12091E-01  2328   0.613E-01    0.636E-01
DAV:   7    -0.110361615415E+04   -0.16590E-03   -0.30172E-02  2240   0.298E-01    0.293E-01
DAV:   8    -0.110361604475E+04    0.10940E-03   -0.44850E-03  2336   0.129E-01    0.156E-01
DAV:   9    -0.110361608348E+04   -0.38732E-04   -0.11139E-03  1904   0.679E-02    0.539E-02
DAV:  10    -0.110361610536E+04   -0.21881E-04   -0.41855E-04  2216   0.338E-02    0.338E-02
DAV:  11    -0.110361610446E+04    0.89998E-06   -0.83585E-05  1528   0.161E-02
   2 F= -.11261040E+04 E0= -.11261040E+04  d E =-.196852E+01
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110510397088E+04   -0.14879E+01   -0.48427E+02  1376   0.392E+01    0.171E+01
DAV:   2    -0.110683956988E+04   -0.17356E+01   -0.28737E+01  2024   0.987E+00    0.115E+01
DAV:   3    -0.110669957118E+04    0.14000E+00   -0.16150E+00  2176   0.297E+00    0.485E+00
DAV:   4    -0.110668699700E+04    0.12574E-01   -0.46259E-01  2048   0.119E+00    0.115E+00
DAV:   5    -0.110668579596E+04    0.12010E-02   -0.14835E-01  2192   0.607E-01    0.564E-01
DAV:   6    -0.110668582783E+04   -0.31873E-04   -0.21145E-02  2112   0.243E-01    0.275E-01
DAV:   7    -0.110668550795E+04    0.31988E-03   -0.56494E-03  2120   0.140E-01    0.143E-01
DAV:   8    -0.110668533967E+04    0.16828E-03   -0.10897E-03  2120   0.677E-02    0.721E-02
DAV:   9    -0.110668531104E+04    0.28629E-04   -0.49260E-04  1968   0.359E-02    0.276E-02
DAV:  10    -0.110668530956E+04    0.14834E-05   -0.60133E-05  1456   0.168E-02
   3 F= -.11289284E+04 E0= -.11289284E+04  d E =-.479293E+01
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110681628725E+04   -0.13098E+00   -0.52832E+02  1424   0.351E+01    0.130E+01
DAV:   2    -0.110820881815E+04   -0.13925E+01   -0.25752E+01  1912   0.902E+00    0.634E+00
DAV:   3    -0.110802974616E+04    0.17907E+00   -0.17914E+00  2136   0.258E+00    0.335E+00
DAV:   4    -0.110800864796E+04    0.21098E-01   -0.40310E-01  2152   0.113E+00    0.152E+00
DAV:   5    -0.110800956525E+04   -0.91729E-03   -0.10322E-01  2192   0.490E-01    0.676E-01
DAV:   6    -0.110801061053E+04   -0.10453E-02   -0.21780E-02  2280   0.226E-01    0.313E-01
DAV:   7    -0.110801069514E+04   -0.84606E-04   -0.63397E-03  2120   0.134E-01    0.125E-01
DAV:   8    -0.110801057485E+04    0.12029E-03   -0.11940E-03  2248   0.616E-02    0.670E-02
DAV:   9    -0.110801054979E+04    0.25066E-04   -0.39056E-04  1784   0.311E-02    0.313E-02
DAV:  10    -0.110801053944E+04    0.10349E-04   -0.45488E-05  1376   0.156E-02    0.137E-02
DAV:  11    -0.110801054114E+04   -0.17029E-05   -0.33131E-05  1232   0.110E-02
   4 F= -.11299796E+04 E0= -.11299796E+04  d E =-.105118E+01
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110801274487E+04   -0.22054E-02   -0.29658E+01  1364   0.852E+00    0.299E+00
DAV:   2    -0.110806698406E+04   -0.54239E-01   -0.12866E+00  1952   0.222E+00    0.144E+00
DAV:   3    -0.110805775308E+04    0.92310E-02   -0.75879E-02  2184   0.563E-01    0.754E-01
DAV:   4    -0.110805644645E+04    0.13066E-02   -0.19282E-02  2176   0.219E-01    0.323E-01
DAV:   5    -0.110805666370E+04   -0.21725E-03   -0.56512E-03  2240   0.122E-01    0.137E-01
DAV:   6    -0.110805679325E+04   -0.12955E-03   -0.10597E-03  2152   0.495E-02    0.707E-02
DAV:   7    -0.110805685749E+04   -0.64239E-04   -0.33639E-04  1944   0.294E-02    0.278E-02
DAV:   8    -0.110805685648E+04    0.10076E-05   -0.51954E-05  1400   0.144E-02
   5 F= -.11300896E+04 E0= -.11300896E+04  d E =-.116117E+01
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110748050268E+04    0.57635E+00   -0.39865E+02  1336   0.297E+01    0.839E+00
DAV:   2    -0.110853428158E+04   -0.10538E+01   -0.14667E+01  1960   0.731E+00    0.433E+00
DAV:   3    -0.110847941032E+04    0.54871E-01   -0.77424E-01  2192   0.178E+00    0.254E+00
DAV:   4    -0.110846084509E+04    0.18565E-01   -0.18989E-01  2032   0.780E-01    0.741E-01
DAV:   5    -0.110846013288E+04    0.71221E-03   -0.52466E-02  2272   0.388E-01    0.365E-01
DAV:   6    -0.110846072002E+04   -0.58715E-03   -0.10089E-02  2096   0.151E-01    0.191E-01
DAV:   7    -0.110846061349E+04    0.10653E-03   -0.22589E-03  2224   0.879E-02    0.905E-02
DAV:   8    -0.110846059306E+04    0.20432E-04   -0.44247E-04  2024   0.377E-02    0.411E-02
DAV:   9    -0.110846057467E+04    0.18389E-04   -0.12926E-04  1712   0.198E-02    0.159E-02
DAV:  10    -0.110846057168E+04    0.29890E-05   -0.15810E-05  1032   0.101E-02
   6 F= -.11303741E+04 E0= -.11303741E+04  d E =-.284518E+00
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110846077027E+04   -0.19560E-03   -0.61467E+01  1336   0.116E+01    0.319E+00
DAV:   2    -0.110859195209E+04   -0.13118E+00   -0.19697E+00  1960   0.277E+00    0.169E+00
DAV:   3    -0.110858364995E+04    0.83021E-02   -0.10788E-01  2168   0.674E-01    0.832E-01
DAV:   4    -0.110858167647E+04    0.19735E-02   -0.25802E-02  2168   0.283E-01    0.295E-01
DAV:   5    -0.110858183849E+04   -0.16202E-03   -0.60241E-03  2224   0.132E-01    0.137E-01
DAV:   6    -0.110858196158E+04   -0.12309E-03   -0.10560E-03  2216   0.529E-02    0.671E-02
DAV:   7    -0.110858199523E+04   -0.33649E-04   -0.19472E-04  1880   0.278E-02    0.254E-02
DAV:   8    -0.110858200535E+04   -0.10117E-04   -0.35847E-05  1160   0.138E-02    0.122E-02
DAV:   9    -0.110858201191E+04   -0.65690E-05   -0.13623E-05   952   0.114E-02
   7 F= -.11305419E+04 E0= -.11305419E+04  d E =-.452276E+00
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110850967781E+04    0.72328E-01   -0.14690E+02  1368   0.201E+01    0.701E+00
DAV:   2    -0.110869544420E+04   -0.18577E+00   -0.62731E+00  1904   0.519E+00    0.294E+00
DAV:   3    -0.110862030935E+04    0.75135E-01   -0.33065E-01  2096   0.137E+00    0.133E+00
DAV:   4    -0.110861275532E+04    0.75540E-02   -0.91907E-02  2192   0.499E-01    0.671E-01
DAV:   5    -0.110861418835E+04   -0.14330E-02   -0.26215E-02  2224   0.266E-01    0.313E-01
DAV:   6    -0.110861446307E+04   -0.27472E-03   -0.68395E-03  2192   0.129E-01    0.152E-01
DAV:   7    -0.110861478830E+04   -0.32523E-03   -0.22952E-03  2144   0.747E-02    0.703E-02
DAV:   8    -0.110861478710E+04    0.11938E-05   -0.38528E-04  1936   0.342E-02    0.443E-02
DAV:   9    -0.110861482169E+04   -0.34585E-04   -0.15409E-04  1568   0.203E-02    0.138E-02
DAV:  10    -0.110861482381E+04   -0.21260E-05   -0.18231E-05  1008   0.121E-02
   8 F= -.11307561E+04 E0= -.11307561E+04  d E =-.214188E+00
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110867218420E+04   -0.57363E-01   -0.77018E+00  1364   0.464E+00    0.163E+00
DAV:   2    -0.110868280222E+04   -0.10618E-01   -0.32309E-01  1896   0.119E+00    0.715E-01
DAV:   3    -0.110867885919E+04    0.39430E-02   -0.17736E-02  2072   0.308E-01    0.312E-01
DAV:   4    -0.110867838548E+04    0.47371E-03   -0.48697E-03  2272   0.118E-01    0.159E-01
DAV:   5    -0.110867836848E+04    0.16993E-04   -0.12996E-03  2152   0.567E-02    0.734E-02
DAV:   6    -0.110867835496E+04    0.13523E-04   -0.32810E-04  2216   0.272E-02    0.365E-02
DAV:   7    -0.110867834032E+04    0.14639E-04   -0.10520E-04  1616   0.167E-02    0.168E-02
DAV:   8    -0.110867833268E+04    0.76407E-05   -0.12617E-05   968   0.991E-03
   9 F= -.11307778E+04 E0= -.11307778E+04  d E =-.235927E+00
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110866953532E+04    0.88050E-02   -0.49811E+01  1368   0.116E+01    0.220E+00
DAV:   2    -0.110880142304E+04   -0.13189E+00   -0.16950E+00  1912   0.245E+00    0.134E+00
DAV:   3    -0.110879368815E+04    0.77349E-02   -0.79007E-02  2096   0.601E-01    0.746E-01
DAV:   4    -0.110879193255E+04    0.17556E-02   -0.20211E-02  2096   0.276E-01    0.193E-01
DAV:   5    -0.110879191431E+04    0.18242E-04   -0.67272E-03  2152   0.141E-01    0.968E-02
DAV:   6    -0.110879193774E+04   -0.23435E-04   -0.10489E-03  2056   0.558E-02    0.562E-02
DAV:   7    -0.110879191355E+04    0.24197E-04   -0.18639E-04  1840   0.262E-02    0.288E-02
DAV:   8    -0.110879191212E+04    0.14253E-05   -0.45079E-05  1312   0.146E-02
  10 F= -.11308970E+04 E0= -.11308970E+04  d E =-.119246E+00
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110879122200E+04    0.69154E-03   -0.35605E-01  1408   0.989E-01    0.193E-01
DAV:   2    -0.110879218841E+04   -0.96640E-03   -0.12399E-02  1896   0.210E-01    0.111E-01
DAV:   3    -0.110879213629E+04    0.52115E-04   -0.58470E-04  2072   0.514E-02    0.629E-02
DAV:   4    -0.110879212222E+04    0.14072E-04   -0.15270E-04  1712   0.242E-02    0.170E-02
DAV:   5    -0.110879212076E+04    0.14592E-05   -0.39353E-05  1304   0.142E-02    0.779E-03
DAV:   6    -0.110879212135E+04   -0.59063E-06   -0.10927E-05   848   0.963E-03
  11 F= -.11308978E+04 E0= -.11308978E+04  d E =-.119954E+00
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110884165488E+04   -0.49534E-01   -0.29726E+01  1336   0.833E+00    0.172E+00
DAV:   2    -0.110891235859E+04   -0.70704E-01   -0.94163E-01  1952   0.194E+00    0.840E-01
DAV:   3    -0.110890877371E+04    0.35849E-02   -0.37087E-02  2176   0.420E-01    0.442E-01
DAV:   4    -0.110890692914E+04    0.18446E-02   -0.10606E-02  2016   0.181E-01    0.157E-01
DAV:   5    -0.110890693905E+04   -0.99121E-05   -0.24603E-03  2256   0.805E-02    0.986E-02
DAV:   6    -0.110890694881E+04   -0.97571E-05   -0.53876E-04  2080   0.369E-02    0.530E-02
DAV:   7    -0.110890693505E+04    0.13758E-04   -0.97859E-05  1688   0.202E-02    0.239E-02
DAV:   8    -0.110890692131E+04    0.13736E-04   -0.20136E-05  1008   0.114E-02    0.830E-03
DAV:   9    -0.110890691865E+04    0.26698E-05   -0.95425E-06   832   0.100E-02
  12 F= -.11309767E+04 E0= -.11309767E+04  d E =-.789197E-01
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110891617782E+04   -0.92565E-02   -0.30006E+00  1352   0.263E+00    0.541E-01
DAV:   2    -0.110892333954E+04   -0.71617E-02   -0.95268E-02  1968   0.618E-01    0.262E-01
DAV:   3    -0.110892298365E+04    0.35590E-03   -0.36718E-03  2152   0.133E-01    0.134E-01
DAV:   4    -0.110892280242E+04    0.18122E-03   -0.10379E-03  1976   0.561E-02    0.486E-02
DAV:   5    -0.110892279836E+04    0.40622E-05   -0.23659E-04  2112   0.252E-02    0.309E-02
DAV:   6    -0.110892279153E+04    0.68344E-05   -0.45828E-05  1368   0.125E-02
  13 F= -.11309812E+04 E0= -.11309812E+04  d E =-.834617E-01
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110894943047E+04   -0.26632E-01   -0.33461E+01  1304   0.849E+00    0.144E+00
DAV:   2    -0.110902142146E+04   -0.71991E-01   -0.84389E-01  2016   0.179E+00    0.757E-01
DAV:   3    -0.110901822466E+04    0.31968E-02   -0.33578E-02  2208   0.390E-01    0.462E-01
DAV:   4    -0.110901657339E+04    0.16513E-02   -0.99539E-03  1912   0.182E-01    0.123E-01
DAV:   5    -0.110901660961E+04   -0.36217E-04   -0.25330E-03  2208   0.890E-02    0.716E-02
DAV:   6    -0.110901663406E+04   -0.24448E-04   -0.75144E-04  1840   0.409E-02    0.420E-02
DAV:   7    -0.110901661675E+04    0.17303E-04   -0.12238E-04  1728   0.212E-02    0.222E-02
DAV:   8    -0.110901661349E+04    0.32610E-05   -0.41383E-05  1248   0.116E-02
  14 F= -.11310669E+04 E0= -.11310669E+04  d E =-.856669E-01
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110898185391E+04    0.34763E-01   -0.35962E+01  1304   0.882E+00    0.148E+00
DAV:   2    -0.110905937100E+04   -0.77517E-01   -0.90882E-01  1992   0.187E+00    0.763E-01
DAV:   3    -0.110905614692E+04    0.32241E-02   -0.37759E-02  2176   0.408E-01    0.468E-01
DAV:   4    -0.110905439065E+04    0.17563E-02   -0.11518E-02  1960   0.196E-01    0.134E-01
DAV:   5    -0.110905439860E+04   -0.79521E-05   -0.27835E-03  2208   0.949E-02    0.755E-02
DAV:   6    -0.110905442756E+04   -0.28961E-04   -0.82820E-04  1864   0.431E-02    0.435E-02
DAV:   7    -0.110905440982E+04    0.17742E-04   -0.12618E-04  1704   0.222E-02    0.227E-02
DAV:   8    -0.110905440703E+04    0.27885E-05   -0.46236E-05  1328   0.122E-02
  15 F= -.11310965E+04 E0= -.11310965E+04  d E =-.115251E+00
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110902555699E+04    0.28853E-01   -0.44475E+01  1336   0.957E+00    0.211E+00
DAV:   2    -0.110909902398E+04   -0.73467E-01   -0.11767E+00  1984   0.219E+00    0.101E+00
DAV:   3    -0.110909091465E+04    0.81093E-02   -0.46034E-02  2144   0.492E-01    0.528E-01
DAV:   4    -0.110908718173E+04    0.37329E-02   -0.12716E-02  1952   0.210E-01    0.215E-01
DAV:   5    -0.110908737765E+04   -0.19593E-03   -0.37568E-03  2328   0.986E-02    0.109E-01
DAV:   6    -0.110908749065E+04   -0.11300E-03   -0.74079E-04  2240   0.414E-02    0.595E-02
DAV:   7    -0.110908753452E+04   -0.43870E-04   -0.15517E-04  1904   0.235E-02    0.219E-02
DAV:   8    -0.110908754839E+04   -0.13865E-04   -0.30982E-05  1136   0.114E-02    0.104E-02
DAV:   9    -0.110908755436E+04   -0.59743E-05   -0.88008E-06   944   0.102E-02
  16 F= -.11311800E+04 E0= -.11311800E+04  d E =-.835721E-01
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110897772609E+04    0.10982E+00   -0.54675E+01  1328   0.106E+01    0.236E+00
DAV:   2    -0.110906936076E+04   -0.91635E-01   -0.14618E+00  1976   0.244E+00    0.113E+00
DAV:   3    -0.110905966333E+04    0.96974E-02   -0.58988E-02  2128   0.546E-01    0.589E-01
DAV:   4    -0.110905506801E+04    0.45953E-02   -0.15812E-02  1912   0.233E-01    0.241E-01
DAV:   5    -0.110905530730E+04   -0.23929E-03   -0.46979E-03  2304   0.111E-01    0.123E-01
DAV:   6    -0.110905544046E+04   -0.13317E-03   -0.91351E-04  2272   0.458E-02    0.678E-02
DAV:   7    -0.110905549454E+04   -0.54076E-04   -0.19436E-04  1976   0.263E-02    0.243E-02
DAV:   8    -0.110905551062E+04   -0.16079E-04   -0.41704E-05  1248   0.124E-02    0.116E-02
DAV:   9    -0.110905551729E+04   -0.66741E-05   -0.10469E-05   944   0.101E-02
  17 F= -.11312044E+04 E0= -.11312044E+04  d E =-.107966E+00
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110899499982E+04    0.60511E-01   -0.68563E+01  1312   0.112E+01    0.194E+00
DAV:   2    -0.110913565255E+04   -0.14065E+00   -0.16135E+00  2024   0.239E+00    0.104E+00
DAV:   3    -0.110913060103E+04    0.50515E-02   -0.50041E-02  2176   0.469E-01    0.680E-01
DAV:   4    -0.110912608452E+04    0.45165E-02   -0.19163E-02  1840   0.250E-01    0.192E-01
DAV:   5    -0.110912631590E+04   -0.23139E-03   -0.54382E-03  2184   0.117E-01    0.116E-01
DAV:   6    -0.110912628946E+04    0.26447E-04   -0.16343E-03  2016   0.617E-02    0.560E-02
DAV:   7    -0.110912626914E+04    0.20313E-04   -0.24061E-04  1808   0.294E-02    0.294E-02
DAV:   8    -0.110912626084E+04    0.83070E-05   -0.44233E-05  1256   0.122E-02
  18 F= -.11312635E+04 E0= -.11312635E+04  d E =-.590688E-01
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.110912576100E+04    0.50814E-03   -0.19337E+00  1328   0.188E+00    0.311E-01
DAV:   2    -0.110912957707E+04   -0.38161E-02   -0.43907E-02  1992   0.397E-01    0.166E-01
DAV:   3    -0.110912945834E+04    0.11874E-03   -0.15641E-03  2160   0.777E-02    0.107E-01
DAV:   4    -0.110912933425E+04    0.12409E-03   -0.51480E-04  1792   0.411E-02    0.333E-02
DAV:   5    -0.110912933865E+04   -0.43975E-05   -0.14520E-04  1712   0.196E-02    0.199E-02
DAV:   6    -0.110912933547E+04    0.31771E-05   -0.50570E-05  1416   0.130E-02
  19 F= -.11312647E+04 E0= -.11312647E+04  d E =-.602184E-01

merzuk.kaltak
Administrator
Administrator
Posts: 282
Joined: Mon Sep 24, 2018 9:39 am

Re: convergence issue of vasp6

#3 Post by merzuk.kaltak » Fri Apr 08, 2022 3:55 pm

As a general comment.
Here is a general scheme showing what to do if convergence fails:
Screenshot from 2022-04-08 17-52-37.png
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zwangdtu
Newbie
Newbie
Posts: 4
Joined: Sun Nov 17, 2019 1:48 pm

Re: convergence issue of vasp6

#4 Post by zwangdtu » Sun Apr 10, 2022 2:35 pm

Great, it works well now. Many thanks!

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