[QE-users] [PROVENANCE INTERNET] Issue with Fermi energies during a nscf calculation withSOC
Paolo Giannozzi
p.giannozzi at gmail.com
Fri Jul 2 14:43:53 CEST 2021
It took me some time ... but I can confirm that there is a problem in the
restart of 'Force theorem' calculations, that will be fixed in the next
release. Thank you for reporting this
Paolo
On Wed, Feb 5, 2020 at 4:38 PM LE-LAURENT Ludovic <ludovic.le-laurent at cea.fr>
wrote:
> 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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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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