[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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