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" <[email protected]> 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 _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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