[QE-users] File .wfc1 is not generated by scf run
Lorenzo Paulatto
paulatz at gmail.com
Mon Jul 30 13:31:07 CEST 2018
Are you sure the calculation is converged? If it stops because the a max
number of iterations has been reached (check the output carefully, or is
not obvious) the wfc file won't be created, unless you set disk_io to some
higher value (medium or high, I'm not sure). Of course the real problem
would be that the scf does not converge.
--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers
On 29 Jul 2018 22:35, "Martina Lessio" <ml4132 at columbia.edu> wrote:
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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