[QE-users] [PROVENANCE INTERNET] Issue with Fermi energies during a nscf calculation withSOC
LE-LAURENT Ludovic
ludovic.le-laurent at cea.fr
Wed Feb 5 16:37:40 CET 2020
Dear users,
I found the origin of the problem. I am doing my calculation on a cluster that has a time limit of 20 hours, but my nscf calculations exceed this time. Since I have 49 K points, I have to use the restart option in the parameter restart_mode, to compute the last K points not computed during the first 20 hours. However, if I choose a smaller number of K points, for which calculations finish in less than 20 hours, I don't have any problem of different Fermi energies between both orientations. But, if I stop my calculation with the parameter max_seconds and restart it, then the same problem happens.
Ludovic Le Laurent
CEA Saclay, IRAMIS, SPEC bat.771
91191, Gif-Sur-Yvette Ceadex, France
________________________________
De : users [users-bounces at lists.quantum-espresso.org] de la part de LE-LAURENT Ludovic
Envoyé : mardi 28 janvier 2020 10:46
À : Quantum ESPRESSO users Forum [users at lists.quantum-espresso.org]
Objet : [PROVENANCE INTERNET] [QE-users] Issue with Fermi energies during a nscf calculation withSOC
Dear users,
I'm trying to compute the magnetocrystalline anisotropy of C60 on Co with QE 6.3, but I have some troubles doing this. Indeed after an scf magnetic calculation without SOC of this system (with no problem), I use the force theorem to make the nscf calculation with SOC under two magnetizations : in-plane and out-of-plane. This method works well for the others systems I studied. But in this case, I obtain really different Fermi energies for each magnetization : 3.84eV and 3.63 eV. The DOS are moreorless the same, except one is translated from the other by 0.2 eV. I've tried a lot of different parameters, playing on the smearing, diagonalization threshold, ... Nothing works. Any idea ?
Thank you,
Best regards,
Ludovic Le Laurent.
PS : Here is the input for one nscf calculation (the other one has just the parameter angle1(1)=90)
&control
calculation='nscf'
restart_mode='from_scratch'
pseudo_dir='/home/llelaur/QE/pseudo/'
outdir='/home/llelaur/QE/tmp/'
prefix='per_coc60'
wf_collect=.true.
/
&system
ibrav=4
celldm(1)= 18.894214739304
celldm(3)=3.0
nat=140
ntyp=2
ecutwfc = 30.0,
ecutrho = 300.0,
occupations='smearing',
smearing='mv',
degauss=0.001
starting_magnetization(1)=1.0,
noncolin = .true.
lspinorb = .true.
angle1(1) = 0,
angle2(1) = 0,
lforcet = .true.
nosym = .true.
/
&electrons
startingpot = 'file'
diago_thr_init = 1.d-12
mixing_mode = 'local-TF'
mixing_beta = 0.4
diagonalization='david'
/
&ions
/
ATOMIC_SPECIES
Co 58.933 CorelUSPBE.RRKJ3.UPF
C 12.01 C.rel-pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS {angstrom}
Co 0.000000000 0.000000000 2.019286000
Co 2.499595400 0.000000000 2.019286000
Co 4.999191900 0.000000000 2.019286000
Co 7.498787300 0.000000000 2.019286000
Co -1.249798200 2.164713500 2.019286000
Co 1.249798200 2.164713500 2.019286000
Co 3.749393700 2.164713500 2.019286000
Co 6.248990100 2.164713500 2.019286000
Co -2.499595400 4.329427000 2.019286000
Co 0.000000000 4.329427000 2.019286000
Co 2.499595400 4.329427000 2.019286000
Co 4.999191900 4.329427000 2.019286000
Co -3.749393700 6.494140500 2.019286000
Co -1.249798200 6.494140500 2.019286000
Co 1.249798200 6.494140500 2.019286000
Co 3.749393700 6.494140500 2.019286000
Co 1.249798200 0.721571500 4.038572000
Co 3.749393700 0.721571500 4.038572000
Co 6.248990100 0.721571500 4.038572000
Co 8.748585500 0.721571500 4.038572000
Co 0.000000000 2.886285000 4.038572000
Co 2.499595400 2.886285000 4.038572000
Co 4.999191900 2.886285000 4.038572000
Co 7.498787300 2.886285000 4.038572000
Co -1.249798200 5.050998500 4.038572000
Co 1.249798200 5.050998500 4.038572000
Co 3.749393700 5.050998500 4.038572000
Co 6.248990100 5.050998500 4.038572000
Co -2.499595400 7.215712000 4.038572000
Co 0.000000000 7.215712000 4.038572000
Co 2.499595400 7.215712000 4.038572000
Co 4.999191900 7.215712000 4.038572000
Co 0.000000000 0.000000000 6.057859000
Co 2.499595400 0.000000000 6.057859000
Co 4.999191900 0.000000000 6.057859000
Co 7.498787300 0.000000000 6.057859000
Co -1.249798200 2.164713500 6.057859000
Co 1.249798200 2.164713500 6.057859000
Co 3.749393700 2.164713500 6.057859000
Co 6.248990100 2.164713500 6.057859000
Co -2.499595400 4.329427000 6.057859000
Co 0.000000000 4.329427000 6.057859000
Co 2.499595400 4.329427000 6.057859000
Co 4.999191900 4.329427000 6.057859000
Co -3.749393700 6.494140500 6.057859000
Co -1.249798200 6.494140500 6.057859000
Co 1.249798200 6.494140500 6.057859000
Co 3.749393700 6.494140500 6.057859000
Co 1.245323480 0.660105860 8.061664275
Co 3.727228771 0.685163450 8.089187506
Co 6.240296709 0.696102881 8.079123352
Co 8.751973270 0.697271165 8.117253070
Co -0.055563421 2.889126731 8.088003602
Co 2.532436405 2.876179101 8.044027066
Co 5.001202080 2.858517698 8.087416421
Co 7.492274853 2.845534571 8.114894296
Co -1.255353926 5.022222023 8.114102569
Co 1.218377885 5.006644351 8.119752394
Co 3.751812542 5.033383539 8.078467932
Co 6.240877357 5.015884451 8.071931878
Co -2.508060303 7.186743227 8.091133445
Co -0.009631343 7.182676298 8.080876369
Co 2.492936804 7.181485223 8.073766753
Co 4.986453164 7.188854777 8.093565868
Co -0.016535262 -0.070323981 10.074722374
Co 2.504905537 -0.063475485 10.118539647
Co 5.028022949 -0.054962542 10.018598018
Co 7.478684719 -0.041201161 10.023893187
Co -1.300141162 2.077256746 10.144663101
Co 1.206132328 2.120884832 9.924149949
Co 3.809616878 2.069218291 9.969278648
Co 6.262058748 2.118339210 10.043055479
Co -2.504833164 4.293530653 10.028348897
Co -0.033900477 4.340181122 10.205181617
Co 2.501859823 4.371793184 9.940144648
Co 4.990838859 4.315307668 10.060196923
Co -3.748510985 6.444760240 10.009711641
Co -1.256080771 6.469308068 10.028027255
Co 1.244704446 6.501109336 10.033230859
Co 3.743507877 6.503971079 10.029994837
C 0.472901795 0.622456956 13.803233495
C 1.773216383 -0.037702827 13.706766749
C 1.115117859 2.162241279 11.969918044
C 2.730531316 0.363360823 12.766203299
C 0.144617099 1.702664185 12.965561096
C 2.420266231 1.490062267 11.847613698
C 0.118379471 0.665325052 15.203801706
C 2.197507663 -0.403742111 15.043015281
C 1.072798410 3.633022334 12.022295639
C -0.534447634 2.871679874 13.516296783
C 4.122298329 0.480377653 13.186080890
C 3.620527994 2.326252525 11.869411797
C 1.172929711 0.023440858 15.971144563
C 0.017547181 4.075036900 12.915860401
C 4.685237534 1.678052009 12.602063101
C 3.546374904 -0.335752633 15.421699336
C -0.542421902 1.782132295 15.730457966
C -0.862160606 2.906984910 14.877160166
C 3.566073594 3.761438331 11.706338161
C 2.296909510 4.403509213 11.884420993
C 4.525820585 0.132120655 14.476099908
C 1.525806077 0.505531120 17.237727914
C 0.219587664 5.260910230 13.650393575
C 5.653519061 2.459548035 13.258828896
C 5.504642058 0.931866023 15.180250109
C -0.665263962 4.120365279 15.647911500
C -0.167226960 2.290966382 17.036108629
C 2.461614805 5.663189247 12.632397035
C 4.579795753 4.571639804 12.436912121
C 3.916750294 0.168446806 16.729632379
C 2.923799169 0.581989071 17.626968082
C 0.842021036 1.663410044 17.783628083
C -0.138093018 5.276359061 15.047614288
C 5.559439302 3.910985379 13.206072293
C 1.436286437 6.059325630 13.519998445
C 6.049129658 2.077292972 14.584706667
C 3.872045694 5.723341840 12.996285782
C 5.131196333 0.954854249 16.578637407
C -0.243849752 3.739467538 16.985196089
C 3.104667668 1.793000536 18.408511901
C 1.816400144 2.459381369 18.508147058
C 0.856089434 6.050480618 15.773068107
C 5.924824443 4.415302128 14.502545983
C 1.831736821 6.522923915 14.821995242
C 6.224939123 3.285156665 15.359835995
C 4.220672775 6.184398458 14.266223977
C 5.306914796 2.123949882 17.334280128
C 0.694419967 4.505330933 17.691534995
C 1.743751057 3.859547826 18.463502302
C 4.276753343 2.551549283 18.263546789
C 3.184794887 6.600776051 15.184075823
C 5.864824360 3.310102330 16.707557729
C 1.258554039 5.685565575 17.060985670
C 5.264628391 5.536370139 15.023199857
C 2.957443376 4.644086497 18.312498015
C 4.201339823 4.002451850 18.215132537
C 3.600932268 6.222710269 16.519623671
C 5.183771100 4.470962225 17.253447424
C 2.654864410 5.772527341 17.449002308
C 4.890877456 5.561132245 16.420751915
K_POINTS (automatic)
7 7 1 0 0 0
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