<div dir="ltr">Dear all,<div><br></div><div>I am running some simulations of defects in MoTe2 slabs with the goal of plotting the integrated local density of states.</div><div>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:<br><br> Error in routine diropn (10):<br> error opening filename.wfc1</div><div><br></div><div>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.<br></div><div>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).</div><div><br></div><div>Thank you in advance for your help.</div><div><br></div><div>All the best,</div><div>Martina</div><div><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div dir="ltr">Martina Lessio, Ph.D.<div>Frontiers of Science Lecturer in Discipline</div><div>Postdoctoral Research Scientist</div><div>Department of Chemistry</div><div>Columbia University</div><div><br></div><div>Input file:</div><div><p style="margin:0px;font-stretch:normal;line-height:normal"><br></p><p style="margin:0px;font-stretch:normal;line-height:normal"> &control<br> calculation = 'scf'<br> restart_mode='from_scratch',<br> prefix='MoTe2ml_super5x5relaxNOsoc_def_sm_scf',<br> wf_collect=.TRUE.<br> pseudo_dir = '/home/mlessio/espresso-5.4.0/pseudo/',<br> outdir='./'<br> /</p><p style="margin:0px;font-stretch:normal;line-height:normal"><br> &system<br> ibrav= 4, A=17.65, B=17.65, C=16.882, cosAB=-0.5, cosAC=0, cosBC=0,<br> nat= 75, ntyp= 2,<br> ecutwfc =60.<br> occupations='smearing', smearing='gaussian', degauss=0.01<br> nspin=1<br> /<br><br> &electrons<br> mixing_mode = 'plain'<br> mixing_beta = 0.2<br> conv_thr = 1.0d-10<br> /<br><br>ATOMIC_SPECIES<br> Te 127.6 Te_ONCV_PBE_FR-1.1.upf<br> Mo 95.96 Mo_ONCV_PBE_FR-1.0.upf<br><br>ATOMIC_POSITIONS {crystal}<br>Te 0.134763127 0.067705673 0.314838709<br>Te 0.135581610 0.267790815 0.313767464<br>Te 0.134763126 0.467057438 0.314838722<br>Te 0.133426199 0.666852373 0.315066533<br>Te 0.133426206 0.866573824 0.315066528<br>Te 0.333830680 0.067661368 0.314045748<br>Te 0.337736908 0.270977783 0.312935985<br>Te 0.337736909 0.466759125 0.312935994<br>Te 0.333830676 0.666169311 0.314045769<br>Te 0.333147629 0.866573820 0.315066533<br>Te 0.532942565 0.067705695 0.314838702<br>Te 0.533240880 0.270977796 0.312935965<br>Mo 0.533333335 0.466666657 0.289322903<br>Te 0.533240864 0.662263084 0.312935994<br>Te 0.532942569 0.865236902 0.314838722<br>Te 0.733136182 0.066568083 0.315103907<br>Te 0.732209205 0.267790808 0.313767451<br>Te 0.729022255 0.466759128 0.312935965<br>Te 0.729022252 0.662263081 0.312935985<br>Te 0.732209231 0.864418420 0.313767464<br>Te 0.933431927 0.066568091 0.315103913<br>Te 0.933431915 0.266863851 0.315103907<br>Te 0.932294341 0.467057436 0.314838702<br>Te 0.932338652 0.666169315 0.314045748<br>Te 0.932294331 0.865236897 0.314838709<br>Te 0.133264211 0.066582612 0.099418260<br>Te 0.132725778 0.266362898 0.098974905<br>Te 0.133264209 0.466681585 0.099418245<br>Te 0.133234326 0.666468628 0.099305464<br>Te 0.133234334 0.866765696 0.099305470<br>Te 0.333453459 0.066906928 0.098996402<br>Te 0.331845525 0.265879796 0.094385362<br>Te 0.331845522 0.465965727 0.094385355<br>Te 0.333453453 0.666546534 0.098996380<br>Te 0.333531374 0.866765693 0.099305464<br>Te 0.533318419 0.066582631 0.099418267<br>Te 0.534034274 0.265879815 0.094385388<br>Te 0.533333335 0.466666657 0.085781188<br>Te 0.534034262 0.668154471 0.094385355<br>Te 0.533318422 0.866735819 0.099418245<br>Te 0.733260257 0.066630122 0.099465712<br>Te 0.733637120 0.266362893 0.098974923<br>Te 0.734120236 0.465965734 0.094385388<br>Te 0.734120239 0.668154464 0.094385362<br>Te 0.733637148 0.867274252 0.098974905<br>Te 0.933369890 0.066630128 0.099465706<br>Te 0.933369876 0.266739776 0.099465712<br>Te 0.933417405 0.466681582 0.099418267<br>Te 0.933093092 0.666546536 0.098996402<br>Te 0.933417392 0.866735813 0.099418260<br>Mo 0.066910177 0.133342732 0.207211832<br>Mo 0.066910181 0.333567419 0.207211831<br>Mo 0.066714643 0.533429235 0.207488709<br>Mo 0.066613591 0.733306803 0.206964121<br>Mo 0.066714624 0.933285385 0.207488709<br>Mo 0.267519938 0.134476688 0.206033961<br>Mo 0.268356012 0.334177979 0.204473191<br>Mo 0.267519939 0.533043231 0.206033959<br>Mo 0.266693218 0.733306792 0.206964121<br>Mo 0.266693225 0.933386407 0.206964121<br>Mo 0.466956762 0.134476690 0.206033961<br>Mo 0.468945823 0.337891653 0.201981378<br>Mo 0.468945838 0.531054173 0.201981377<br>Mo 0.466956758 0.732480091 0.206033959<br>Mo 0.466570767 0.933285385 0.207488709<br>Mo 0.666432579 0.133342735 0.207211833<br>Mo 0.665821985 0.334177980 0.204473191<br>Mo 0.662108323 0.531054164 0.201981378<br>Mo 0.665821981 0.731644003 0.204473191<br>Mo 0.666432565 0.933089829 0.207211831<br>Mo 0.866666673 0.133333333 0.207317092<br>Mo 0.866657239 0.333567418 0.207211833<br>Mo 0.865523322 0.533043230 0.206033961<br>Mo 0.865523308 0.732480089 0.206033961<br>Mo 0.866657248 0.933089841 0.207211832<br><br>K_POINTS {automatic}<br> 2 2 1 0 0 0</p></div></div></div></div>
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