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:
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.
No electronic convergence in Fe grain boundary with Yb solute
Moderators: Global Moderator, Moderator
-
han_mai
- Newbie
- Posts: 2
- Joined: Wed Dec 04, 2019 12:04 am
No electronic convergence in Fe grain boundary with Yb solute
You do not have the required permissions to view the files attached to this post.
-
merzuk.kaltak
- Administrator
- Posts: 282
- Joined: Mon Sep 24, 2018 9:39 am
Re: No electronic convergence in Fe grain boundary with Yb solute
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:
Do you have access to vasp-6?
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
-
han_mai
- Newbie
- Posts: 2
- Joined: Wed Dec 04, 2019 12:04 am
Re: No electronic convergence in Fe grain boundary with Yb solute
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.
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.