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No electronic convergence in Fe grain boundary with Yb solute

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No electronic convergence in Fe grain boundary with Yb solute

Posted: Sun Apr 17, 2022 12:18 pm
by han_mai
Dear Developers,

Please find attached files for a Fe grain boundary system with a single substitutional Yb atom, a type of system that I have found to consistently run into convergence issues (of both electronic and technical kind):

I have tried the RMM algorithm with/without spin polarisation (ISPIN = 1/2), davidson algorithm with and without spin, and davidson with no charge update (ICHARG = 12) with generally no success.

Directory containing example output is in Yb-11-d-6.5:
ForVaspDevs.tar.gz
with spin polarisation, in RMM: electronic convergence fails
with spin polarisation, in DAVIDSON: crashes - the old and the new charge density differ BRMIX serious problems -> WARNING: Sub-Space-Matrix is not hermitian in DAV

without spin polarisation, in RMM: electronic convergence is never attained
without spin polarisation, in DAVIDSON: crashes - the old and the new charge density differ BRMIX serious problems -> WARNING: Sub-Space-Matrix is not hermitian in DAV

Rarely convergence is attained for specific structures, but I find that electronic convergence for these types of systems (Fe-GBs with 1 Yb atom) fails quite often in the manners listed above for different substitutional positions along the GB and also for different GB structures (not included). I am using vasp 5.4.4 with the PBE functional. I have tried on multiple HPC systems with similar results. I believe this has something to do with Yb specifically, since I experience no such issues for other lanthanides.

Any guidance/help is much appreciated.

Best, Han.

Re: No electronic convergence in Fe grain boundary with Yb solute

Posted: Tue Apr 19, 2022 1:34 pm
by merzuk.kaltak
Dear Han Mai,

I ran the ICHARG=12 job with 5.4.4 and can reproduce the problem.
With version 6.3.0, however, the job runs successfully. Here are the first seven ionic steps:

Code: Select all

       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.341159832861E+04    0.34116E+04   -0.11144E+05  8106   0.754E+03
DAV:   2     0.396736537217E+03   -0.30149E+04   -0.28620E+04  8259   0.119E+03
DAV:   3    -0.185130120050E+03   -0.58187E+03   -0.51548E+03  8493   0.356E+02
DAV:   4    -0.317269741251E+03   -0.13214E+03   -0.11191E+03  8520   0.165E+02
DAV:   5    -0.355706879603E+03   -0.38437E+02   -0.32848E+02  8514   0.765E+01
DAV:   6    -0.370715221674E+03   -0.15008E+02   -0.13815E+02  8508   0.493E+01
DAV:   7    -0.376293156564E+03   -0.55779E+01   -0.52425E+01  8496   0.491E+01
DAV:   8    -0.379022143021E+03   -0.27290E+01   -0.25658E+01  8460   0.285E+01
DAV:   9    -0.380476708477E+03   -0.14546E+01   -0.13839E+01  8325   0.206E+01
DAV:  10    -0.381284806151E+03   -0.80810E+00   -0.76504E+00  8307   0.121E+01
DAV:  11    -0.381730757098E+03   -0.44595E+00   -0.42647E+00  8106   0.791E+00
DAV:  12    -0.381993642730E+03   -0.26289E+00   -0.25071E+00  8145   0.478E+00
DAV:  13    -0.382149869514E+03   -0.15623E+00   -0.15032E+00  7971   0.323E+00
DAV:  14    -0.382245832370E+03   -0.95963E-01   -0.92188E-01  7320   0.215E+00
DAV:  15    -0.382304260240E+03   -0.58428E-01   -0.56614E-01  6231   0.157E+00
DAV:  16    -0.382341766949E+03   -0.37507E-01   -0.36261E-01  5568   0.113E+00
DAV:  17    -0.382364754497E+03   -0.22988E-01   -0.22429E-01  5190   0.861E-01
DAV:  18    -0.382379388894E+03   -0.14634E-01   -0.14245E-01  4950   0.644E-01
DAV:  19    -0.382388456492E+03   -0.90676E-02   -0.89000E-02  4743   0.515E-01
DAV:  20    -0.382394128819E+03   -0.56723E-02   -0.55608E-02  4620   0.411E-01
DAV:  21    -0.382397696933E+03   -0.35681E-02   -0.35198E-02  4491   0.321E-01
DAV:  22    -0.382399881861E+03   -0.21849E-02   -0.21546E-02  4359   0.263E-01
DAV:  23    -0.382401203132E+03   -0.13213E-02   -0.13099E-02  4251   0.208E-01
DAV:  24    -0.382402008994E+03   -0.80586E-03   -0.79990E-03  4146   0.174E-01
DAV:  25    -0.382402472464E+03   -0.46347E-03   -0.46174E-03  4044   0.142E-01
DAV:  26    -0.382402729521E+03   -0.25706E-03   -0.25704E-03  3990   0.119E-01
DAV:  27    -0.382402861341E+03   -0.13182E-03   -0.13243E-03  3903   0.104E-01
DAV:  28    -0.382402932084E+03   -0.70743E-04   -0.71656E-04  3846   0.945E-02
DAV:  29    -0.382402939492E+03   -0.74076E-05   -0.85985E-05  3774   0.833E-02
   1 F= -.38240294E+03 E0= -.38235788E+03  d E =-.382403E+03
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.375712322540E+03    0.66906E+01   -0.10096E+03  5562   0.829E+01
DAV:   2    -0.387235488131E+03   -0.11523E+02   -0.11418E+02  7746   0.941E+01
DAV:   3    -0.388501074234E+03   -0.12656E+01   -0.12640E+01  8397   0.270E+01
DAV:   4    -0.388658365621E+03   -0.15729E+00   -0.15694E+00  8058   0.125E+01
DAV:   5    -0.388707370377E+03   -0.49005E-01   -0.48913E-01  7968   0.582E+00
DAV:   6    -0.388726013622E+03   -0.18643E-01   -0.18598E-01  7887   0.320E+00
DAV:   7    -0.388733438912E+03   -0.74253E-02   -0.74102E-02  7974   0.174E+00
DAV:   8    -0.388736525023E+03   -0.30861E-02   -0.30797E-02  7290   0.921E-01
DAV:   9    -0.388738134135E+03   -0.16091E-02   -0.16053E-02  5925   0.547E-01
DAV:  10    -0.388738883216E+03   -0.74908E-03   -0.74783E-03  4968   0.330E-01
DAV:  11    -0.388739287032E+03   -0.40382E-03   -0.40324E-03  4470   0.237E-01
DAV:  12    -0.388739483666E+03   -0.19663E-03   -0.19644E-03  4122   0.165E-01
DAV:  13    -0.388739587878E+03   -0.10421E-03   -0.10416E-03  3942   0.134E-01
DAV:  14    -0.388739640166E+03   -0.52288E-04   -0.52327E-04  3816   0.103E-01
DAV:  15    -0.388739670387E+03   -0.30220E-04   -0.30230E-04  3726   0.956E-02
   2 F= -.38873967E+03 E0= -.38876132E+03  d E =-.633673E+01
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.354689502113E+03    0.34050E+02   -0.26767E+03  6234   0.169E+02
DAV:   2    -0.391839247306E+03   -0.37150E+02   -0.36077E+02  8235   0.172E+02
DAV:   3    -0.394491740064E+03   -0.26525E+01   -0.26428E+01  8454   0.475E+01
DAV:   4    -0.394869046377E+03   -0.37731E+00   -0.37506E+00  8376   0.181E+01
DAV:   5    -0.394974344099E+03   -0.10530E+00   -0.10481E+00  8037   0.933E+00
DAV:   6    -0.395014137068E+03   -0.39793E-01   -0.39578E-01  8007   0.460E+00
DAV:   7    -0.395029973457E+03   -0.15836E-01   -0.15770E-01  7893   0.283E+00
DAV:   8    -0.395037391784E+03   -0.74183E-02   -0.73805E-02  7887   0.146E+00
DAV:   9    -0.395040777258E+03   -0.33855E-02   -0.33724E-02  6963   0.955E-01
DAV:  10    -0.395042453021E+03   -0.16758E-02   -0.16708E-02  5859   0.579E-01
DAV:  11    -0.395043240536E+03   -0.78752E-03   -0.78686E-03  5010   0.391E-01
DAV:  12    -0.395043619429E+03   -0.37889E-03   -0.37875E-03  4407   0.271E-01
DAV:  13    -0.395043788683E+03   -0.16925E-03   -0.16953E-03  4035   0.188E-01
DAV:  14    -0.395043868197E+03   -0.79514E-04   -0.79840E-04  3897   0.139E-01
DAV:  15    -0.395043895955E+03   -0.27758E-04   -0.28073E-04  3723   0.119E-01
   3 F= -.39504390E+03 E0= -.39504283E+03  d E =-.126410E+02
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.394357356746E+03    0.68651E+00   -0.91100E+01  5127   0.216E+01
DAV:   2    -0.395095228068E+03   -0.73787E+00   -0.73761E+00  7989   0.203E+01
DAV:   3    -0.395174742128E+03   -0.79514E-01   -0.79485E-01  7959   0.647E+00
DAV:   4    -0.395189561877E+03   -0.14820E-01   -0.14813E-01  7905   0.360E+00
DAV:   5    -0.395193762382E+03   -0.42005E-02   -0.41986E-02  7923   0.160E+00
DAV:   6    -0.395195446787E+03   -0.16844E-02   -0.16835E-02  7614   0.986E-01
DAV:   7    -0.395195996398E+03   -0.54961E-03   -0.54957E-03  6726   0.557E-01
DAV:   8    -0.395196250903E+03   -0.25450E-03   -0.25444E-03  5358   0.337E-01
DAV:   9    -0.395196342351E+03   -0.91448E-04   -0.91501E-04  4473   0.227E-01
DAV:  10    -0.395196383654E+03   -0.41303E-04   -0.41314E-04  3960   0.156E-01
   4 F= -.39519638E+03 E0= -.39519055E+03  d E =-.127934E+02
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.376359124442E+03    0.18837E+02   -0.15116E+03  6354   0.106E+02
DAV:   2    -0.396697729680E+03   -0.20339E+02   -0.20060E+02  8340   0.140E+02
DAV:   3    -0.398013098969E+03   -0.13154E+01   -0.13120E+01  8505   0.309E+01
DAV:   4    -0.398227066829E+03   -0.21397E+00   -0.21337E+00  8331   0.118E+01
DAV:   5    -0.398298307773E+03   -0.71241E-01   -0.71046E-01  8154   0.713E+00
DAV:   6    -0.398326496147E+03   -0.28188E-01   -0.28119E-01  8076   0.400E+00
DAV:   7    -0.398339562223E+03   -0.13066E-01   -0.13031E-01  8013   0.266E+00
DAV:   8    -0.398345786411E+03   -0.62242E-02   -0.62093E-02  7962   0.158E+00
DAV:   9    -0.398348972494E+03   -0.31861E-02   -0.31797E-02  7395   0.112E+00
DAV:  10    -0.398350732587E+03   -0.17601E-02   -0.17576E-02  6453   0.708E-01
DAV:  11    -0.398351668444E+03   -0.93586E-03   -0.93338E-03  5541   0.493E-01
DAV:  12    -0.398352182347E+03   -0.51390E-03   -0.51382E-03  4665   0.374E-01
DAV:  13    -0.398352490487E+03   -0.30814E-03   -0.30797E-03  4341   0.253E-01
DAV:  14    -0.398352662240E+03   -0.17175E-03   -0.17176E-03  3858   0.209E-01
DAV:  15    -0.398352765307E+03   -0.10307E-03   -0.10310E-03  3750   0.151E-01
DAV:  16    -0.398352819534E+03   -0.54227E-04   -0.54224E-04  3453   0.136E-01
DAV:  17    -0.398352855284E+03   -0.35750E-04   -0.35742E-04  3375   0.111E-01
   5 F= -.39835286E+03 E0= -.39834790E+03  d E =-.315647E+01
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.397767092929E+03    0.58573E+00   -0.97601E+01  5997   0.225E+01
DAV:   2    -0.398510985287E+03   -0.74389E+00   -0.74360E+00  8400   0.213E+01
DAV:   3    -0.398573642780E+03   -0.62657E-01   -0.62639E-01  7881   0.351E+00
DAV:   4    -0.398590495128E+03   -0.16852E-01   -0.16849E-01  8037   0.329E+00
DAV:   5    -0.398595524859E+03   -0.50297E-02   -0.50277E-02  7827   0.113E+00
DAV:   6    -0.398597834429E+03   -0.23096E-02   -0.23087E-02  7779   0.959E-01
DAV:   7    -0.398598817624E+03   -0.98319E-03   -0.98277E-03  7161   0.505E-01
DAV:   8    -0.398599332811E+03   -0.51519E-03   -0.51501E-03  5937   0.428E-01
DAV:   9    -0.398599601360E+03   -0.26855E-03   -0.26846E-03  5118   0.303E-01
DAV:  10    -0.398599764779E+03   -0.16342E-03   -0.16336E-03  4389   0.245E-01
DAV:  11    -0.398599851716E+03   -0.86937E-04   -0.86896E-04  4014   0.177E-01
DAV:  12    -0.398599903965E+03   -0.52249E-04   -0.52233E-04  3600   0.166E-01
DAV:  13    -0.398599931085E+03   -0.27120E-04   -0.27106E-04  3444   0.126E-01
   6 F= -.39859993E+03 E0= -.39860290E+03  d E =-.340355E+01
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.377120671259E+03    0.21479E+02   -0.14177E+03  6810   0.105E+02
DAV:   2    -0.399554113539E+03   -0.22433E+02   -0.22097E+02  8493   0.116E+02
DAV:   3    -0.401051935921E+03   -0.14978E+01   -0.14947E+01  8436   0.143E+01
DAV:   4    -0.401276862002E+03   -0.22493E+00   -0.22454E+00  8439   0.911E+00
DAV:   5    -0.401344994236E+03   -0.68132E-01   -0.67968E-01  8307   0.367E+00
DAV:   6    -0.401376559961E+03   -0.31566E-01   -0.31504E-01  8256   0.340E+00
DAV:   7    -0.401391359299E+03   -0.14799E-01   -0.14764E-01  8139   0.180E+00
DAV:   8    -0.401399912140E+03   -0.85528E-02   -0.85370E-02  8067   0.168E+00
DAV:   9    -0.401404696321E+03   -0.47842E-02   -0.47743E-02  7689   0.102E+00
DAV:  10    -0.401407545176E+03   -0.28489E-02   -0.28461E-02  6867   0.844E-01
DAV:  11    -0.401409317932E+03   -0.17728E-02   -0.17692E-02  6039   0.563E-01
DAV:  12    -0.401410367024E+03   -0.10491E-02   -0.10479E-02  5310   0.491E-01
DAV:  13    -0.401410912274E+03   -0.54525E-03   -0.54469E-03  4713   0.323E-01
DAV:  14    -0.401411264706E+03   -0.35243E-03   -0.35215E-03  4347   0.252E-01
DAV:  15    -0.401411453608E+03   -0.18890E-03   -0.18871E-03  3993   0.197E-01
DAV:  16    -0.401411558975E+03   -0.10537E-03   -0.10526E-03  3645   0.159E-01
DAV:  17    -0.401411616720E+03   -0.57745E-04   -0.57679E-04  3459   0.129E-01
DAV:  18    -0.401411647705E+03   -0.30985E-04   -0.30961E-04  3216   0.116E-01
   7 F= -.40141165E+03 E0= -.40142631E+03  d E =-.281172E+01
Do you have access to vasp-6?

Re: No electronic convergence in Fe grain boundary with Yb solute

Posted: Wed Apr 20, 2022 12:50 am
by han_mai
No - but I will hopefully arrange an upgrade with my professor. Thank you for the information - I will report back if I encounter more issues with VASP 6.

Also - I should note for future internet search reference's sake that I experience this type of error/crashes in vasp 5.4.4 for similar Fe-X GB systems, frequently for Cs, occasionally for Ho, Sm, Tm, Tb, Er, Eu. (EDDAV, hermitian, serious problems BRMIX type errors).

There are often no problems with convergence when moving to a less dense KPOINT mesh.

Best, Han.
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