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<p>I don't know what to suggest. <br>
</p>
<p>If the issue were the size of the wfc file ( I don't know why it
should be though ) you can run the postprocessing code using more
processes , this will split the .wfc file in as many files as the
number of mpi processes. <br>
</p>
<p>other thing one can try is to run scf with wf_collect set to
false and disk_io set to high and see if pw is able to write the
.wfc files that then could be read directly by the pp code ( which
in this case must be executed with the same number of processes as
pw ) <br>
</p>
<br>
<div class="moz-cite-prefix">On 30/07/2018 15:56, Martina Lessio
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAGco_WQyfpUV6qfL=f=i-WuCbQZrAzQoqq7FrMbBZ2WcE+74cw@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=utf-8">
<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"
moz-do-not-send="true">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"
moz-do-not-send="true">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"
moz-do-not-send="true">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" moz-do-not-send="true">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>
</div>
</div>
</div>
</div>
______________________________<wbr>_________________<span
class=""><br>
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</div>
<br>
<br clear="all">
<div><br>
</div>
-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<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>
</div>
</div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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