<div dir="ltr">Dear Pietro and Lorenzo,<div><br></div><div>Thanks so much for your prompt response, I really appreciate it. Here are my answers to your questions:</div><div>- Pietro, thanks so much for explaining the process by which the .wfc1 file gets created, I was obviously confused about it. I checked and, like you said, I have .dat files in the folders corresponding to different k-points in the .save folder. I also don't have a .wfc1 file right after running the scf. So this all looks correct based on what you said.</div><div>I did not report the error message verbatim, the name of the .wfc1 file is printed correctly in the post processing output. I will copy below my input for the postprocessing code and also the full output I get in case it might help understand the issue.</div><div><br></div><div>- Lorenzo, yes, I double-checked and my scf calculation is converged.</div><div><br></div><div>I would really appreciate any further suggestion. Once again, I did not experience such issues with smaller supercell so maybe that gives us a clue to what the issue is?</div><div>I am copying below the scf input, the PP input and the PP output with the error message.</div><div><br></div><div>Thank you so much!</div><div><br></div><div>All the best,</div><div>Martina</div><div><br></div>SCF input file:<br> &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> /<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> &electrons<br> mixing_mode = 'plain'<br> mixing_beta = 0.2<br> conv_thr = 1.0d-10<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>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>K_POINTS {automatic}<br> 2 2 1 0 0 0<div><br></div><div>PP input file:</div> &inputpp<br> prefix='MoTe2ml_super5x5relaxNOsoc_def_sm_scf',<br> outdir='/home/mlessio/MoTe2/NormConservingPseudo/MONOLAYER/DEFECT_SIMULATION/RemoveSOC/5x5x1/nspin1/AddSmearing/PP_ILDOS/SCF/'<br> filplot = 'MoTe2ml_5x5noSOCdef_VB-0.4eV_VB'<br> plot_num= 10<br> emin=2.0832<br> emax=2.4832<br> /<br> &plot<br> iflag=3<br> output_format=6<br> fileout='MoTe2ml_5x5noSOCdef_VB-0.4eV_VB.cube'<br> /<div><span style="font-variant-ligatures:no-common-ligatures"><br></span></div><div><span style="font-variant-ligatures:no-common-ligatures">PP output:</span></div><div><span style="font-variant-ligatures:no-common-ligatures"><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">-------------------------------------------------------------------------</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">[[27902,1],0]: A high-performance Open MPI point-to-point messaging module</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">was unable to find any relevant network interfaces:</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">Module: OpenFabrics (openib)</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> Host: compute-0-5</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">Another transport will be used instead, although this may result in</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">lower performance.</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">NOTE: You can disable this warning by setting the MCA parameter</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">btl_base_warn_component_unused to 0.</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">--------------------------------------------------------------------------</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> Program POST-PROC v.5.4.0 starts on 29Jul2018 at 15:46:19</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> This program is part of the open-source Quantum ESPRESSO suite</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> for quantum simulation of materials; please cite</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> in publications or presentations arising from this work. More details at</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> Parallel version (MPI), running on 1 processors</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> Reading data from directory:</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> /home/mlessio/MoTe2/NormConservingPseudo/MONOLAYER/DEFECT_SIMULATION/RemoveSOC/5x5x1/nspin1/AddSmearing/PP_ILDOS/SCF/MoTe2ml_super5x5relaxNOsoc_def_sm_scf.save</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> Info: using nr1, nr2, nr3 values from input</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> Info: using nr1, nr2, nr3 values from input</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> IMPORTANT: XC functional enforced from input :</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> Exchange-correlation = PBE ( 1 4 3 4 0 0)</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> Any further DFT definition will be discarded</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> Please, verify this is what you really want</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> G-vector sticks info</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> --------------------</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> sticks: dense smooth PW G-vecs: dense smooth PW</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> Sum 18421 18421 4741 1930105 1930105 251743</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> Error in routine diropn (10):</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> error opening /home/mlessio/MoTe2/NormConservingPseudo/MONOLAYER/DEFECT_SIMULATION/RemoveSOC/5x5x1/nspin1/AddSmearing/PP_ILDOS/SCF/MoTe2ml_super5x5relaxNOsoc_def_sm_scf.wfc1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures"> stopping ...</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">--------------------------------------------------------------------------</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">with errorcode 1.</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961);min-height:14px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">You may or may not see output from other processes, depending on</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">exactly when Open MPI kills them.</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:"Andale Mono";color:rgb(40,254,20);background-color:rgba(0,0,0,0.901961)"><span style="font-variant-ligatures:no-common-ligatures">--------------------------------------------------------------------------</span></p><div><span style="font-variant-ligatures:no-common-ligatures"><br></span></div></span></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jul 30, 2018 at 7:31 AM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">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. <span class="HOEnZb"><font color="#888888"><br><br><div data-smartmail="gmail_signature">-- <br>Lorenzo Paulatto<br>Written on a virtual keyboard with real fingers</div></font></span></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On 29 Jul 2018 22:35, "Martina Lessio" <<a href="mailto:ml4132@columbia.edu" target="_blank">ml4132@columbia.edu</a>> wrote:<br type="attribution"></div></div><blockquote class="m_-4425981092236356068quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><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="m_-4425981092236356068m_-4956535373731917386gmail_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_<wbr>super5x5relaxNOsoc_def_sm_scf'<wbr>,<br> wf_collect=.TRUE.<br> pseudo_dir = '/home/mlessio/espresso-5.4.0/<wbr>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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