[QE-users] File .wfc1 is not generated by scf run

Sun Jul 29 22:34:39 CEST 2018

Dear all,

I am running some simulations of defects in MoTe2 slabs with the goal of
plotting the integrated local density of states.
I have been using different supercell sizes in order to simulate different
defect concentrations. However, when I use a relatively large supercell
(5x5), I start incurring the problem that the scf run does not seem to
print the .wfc1 (it only prints the .save folder). Due to the lack of the
.wfc1 file the post processing code crashes with the following
error message:

     Error in routine diropn (10):
     error opening filename.wfc1

I am having a hard time understanding the issue since I usually get the
.wfc1 file when I run an scf using wf_collect=.true. on smaller supercells.
My only guess is that this file is way too large to be printed given that
this is a relatively large supercell. However, I checked with my cluster
administrator and there should not be any space issue.
I am copying below my input file for the scf run that fails to print the
.wfc1 file (I am running version 5.4 of QE).

Thank you in advance for your help.

All the best,
Martina

-- 
Martina Lessio, Ph.D.
Frontiers of Science Lecturer in Discipline
Postdoctoral Research Scientist
Department of Chemistry
Columbia University

Input file:

 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='MoTe2ml_super5x5relaxNOsoc_def_sm_scf',
    wf_collect=.TRUE.
    pseudo_dir = '/home/mlessio/espresso-5.4.0/pseudo/',
    outdir='./'
 /

 &system
    ibrav= 4, A=17.65, B=17.65, C=16.882, cosAB=-0.5, cosAC=0, cosBC=0,
    nat= 75, ntyp= 2,
    ecutwfc =60.
    occupations='smearing', smearing='gaussian', degauss=0.01
    nspin=1
 /

 &electrons
    mixing_mode = 'plain'
    mixing_beta = 0.2
    conv_thr =  1.0d-10
 /

ATOMIC_SPECIES
 Te  127.6 Te_ONCV_PBE_FR-1.1.upf
 Mo  95.96 Mo_ONCV_PBE_FR-1.0.upf

ATOMIC_POSITIONS {crystal}
Te       0.134763127   0.067705673   0.314838709
Te       0.135581610   0.267790815   0.313767464
Te       0.134763126   0.467057438   0.314838722
Te       0.133426199   0.666852373   0.315066533
Te       0.133426206   0.866573824   0.315066528
Te       0.333830680   0.067661368   0.314045748
Te       0.337736908   0.270977783   0.312935985
Te       0.337736909   0.466759125   0.312935994
Te       0.333830676   0.666169311   0.314045769
Te       0.333147629   0.866573820   0.315066533
Te       0.532942565   0.067705695   0.314838702
Te       0.533240880   0.270977796   0.312935965
Mo       0.533333335   0.466666657   0.289322903
Te       0.533240864   0.662263084   0.312935994
Te       0.532942569   0.865236902   0.314838722
Te       0.733136182   0.066568083   0.315103907
Te       0.732209205   0.267790808   0.313767451
Te       0.729022255   0.466759128   0.312935965
Te       0.729022252   0.662263081   0.312935985
Te       0.732209231   0.864418420   0.313767464
Te       0.933431927   0.066568091   0.315103913
Te       0.933431915   0.266863851   0.315103907
Te       0.932294341   0.467057436   0.314838702
Te       0.932338652   0.666169315   0.314045748
Te       0.932294331   0.865236897   0.314838709
Te       0.133264211   0.066582612   0.099418260
Te       0.132725778   0.266362898   0.098974905
Te       0.133264209   0.466681585   0.099418245
Te       0.133234326   0.666468628   0.099305464
Te       0.133234334   0.866765696   0.099305470
Te       0.333453459   0.066906928   0.098996402
Te       0.331845525   0.265879796   0.094385362
Te       0.331845522   0.465965727   0.094385355
Te       0.333453453   0.666546534   0.098996380
Te       0.333531374   0.866765693   0.099305464
Te       0.533318419   0.066582631   0.099418267
Te       0.534034274   0.265879815   0.094385388
Te       0.533333335   0.466666657   0.085781188
Te       0.534034262   0.668154471   0.094385355
Te       0.533318422   0.866735819   0.099418245
Te       0.733260257   0.066630122   0.099465712
Te       0.733637120   0.266362893   0.098974923
Te       0.734120236   0.465965734   0.094385388
Te       0.734120239   0.668154464   0.094385362
Te       0.733637148   0.867274252   0.098974905
Te       0.933369890   0.066630128   0.099465706
Te       0.933369876   0.266739776   0.099465712
Te       0.933417405   0.466681582   0.099418267
Te       0.933093092   0.666546536   0.098996402
Te       0.933417392   0.866735813   0.099418260
Mo       0.066910177   0.133342732   0.207211832
Mo       0.066910181   0.333567419   0.207211831
Mo       0.066714643   0.533429235   0.207488709
Mo       0.066613591   0.733306803   0.206964121
Mo       0.066714624   0.933285385   0.207488709
Mo       0.267519938   0.134476688   0.206033961
Mo       0.268356012   0.334177979   0.204473191
Mo       0.267519939   0.533043231   0.206033959
Mo       0.266693218   0.733306792   0.206964121
Mo       0.266693225   0.933386407   0.206964121
Mo       0.466956762   0.134476690   0.206033961
Mo       0.468945823   0.337891653   0.201981378
Mo       0.468945838   0.531054173   0.201981377
Mo       0.466956758   0.732480091   0.206033959
Mo       0.466570767   0.933285385   0.207488709
Mo       0.666432579   0.133342735   0.207211833
Mo       0.665821985   0.334177980   0.204473191
Mo       0.662108323   0.531054164   0.201981378
Mo       0.665821981   0.731644003   0.204473191
Mo       0.666432565   0.933089829   0.207211831
Mo       0.866666673   0.133333333   0.207317092
Mo       0.866657239   0.333567418   0.207211833
Mo       0.865523322   0.533043230   0.206033961
Mo       0.865523308   0.732480089   0.206033961
Mo       0.866657248   0.933089841   0.207211832

K_POINTS {automatic}
  2 2 1 0 0 0
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