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!
convergence issue of vasp6
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zwangdtu
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convergence issue of vasp6
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merzuk.kaltak
- Administrator
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Re: convergence issue of vasp6
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.
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
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merzuk.kaltak
- Administrator
- Posts: 282
- Joined: Mon Sep 24, 2018 9:39 am
Re: convergence issue of vasp6
As a general comment.
Here is a general scheme showing what to do if convergence fails:
Here is a general scheme showing what to do if convergence fails:
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zwangdtu
- Newbie
- Posts: 4
- Joined: Sun Nov 17, 2019 1:48 pm
Re: convergence issue of vasp6
Great, it works well now. Many thanks!