<div dir="ltr"><div dir="ltr">Dear Dr.Andrea,<div><br></div><div>Thank you.In fact, the output directory is already empty. Here is my submit folder</div><div>......................</div><div>$ ls<br>elastic_constants g1 g3 g5 g7 gnuplot_files outdir <a href="http://scf.in">scf.in</a> Si.pbe-n-rrkjus_psl.1.0.0.UPF therm_files<br>energy_files g2 g4 g6 g8 O.pbe-n-kjpaw_psl.0.1.UPF restart scf.out thermo_control<br>$ ls restart/<br>e_work_part.1.1 e_work_part.2.1 e_work_part.3.1 e_work_part.4.1 e_work_part.5.1 e_work_part.6.1 e_work_part.7.1<br>$ ls outdir/<br>$ <br> I specified (<span style="background-color:rgb(253,253,253);color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:13.3333px">outdir = './') in </span><span style="background-color:rgb(253,253,253);color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:13.3333px">&CONTROL namelist of</span><span style="background-color:rgb(253,253,253);color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:13.3333px"> <a href="http://scf.in">scf.in</a>.</span></div><div><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">Regards,</div></div></div></div></div></div>Omran</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Oct 13, 2021 at 9:56 AM Andrea Dal Corso <<a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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This is a problem of QE, I do not know why it cannot restart. In any case you can clean the outdir directory and</div>
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run the calculation on the same working directory that you are using now. In the directory restart
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there are the information for the first seven geometries and these will not be redone. Only the partial calculations</div>
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of the last geometry will be lost.</div>
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Andrea<br>
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<div id="gmail-m_2053653791267082691divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Thermo_pw-forum <<a href="mailto:thermo_pw-forum-bounces@lists.quantum-espresso.org" target="_blank">thermo_pw-forum-bounces@lists.quantum-espresso.org</a>> on behalf of Ahmed Sherif Omran <<a href="mailto:microomran@gmail.com" target="_blank">microomran@gmail.com</a>><br>
<b>Sent:</b> Tuesday, October 12, 2021 10:30 PM<br>
<b>To:</b> <a href="mailto:thermo_pw-forum@lists.quantum-espresso.org" target="_blank">thermo_pw-forum@lists.quantum-espresso.org</a> <<a href="mailto:thermo_pw-forum@lists.quantum-espresso.org" target="_blank">thermo_pw-forum@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> [Thermo_pw-forum] Error during Restart</font>
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<span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;background-color:rgb(255,255,255)">Dear Dr.Andrea,</span><br>
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<span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;background-color:rgb(255,255,255)"><br>
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<span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;background-color:rgb(255,255,255)">I have<b> </b></span><span style="background-color:rgb(255,255,255);font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)"><b>mur_lc_elastic_constants</b>
for my calculation, thing seems going pretty good and the program is terminated after 7 geometry relaxations at my max_seconds specified at my thermo_control file</span></div>
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<span style="background-color:rgb(255,255,255);font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)"><br>
</span></div>
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<span style="background-color:rgb(255,255,255);font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">############</span></div>
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<span style="background-color:rgb(255,255,255);font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">Output file:</span></div>
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#############""<br>
.....<br>
IMPORTANT: XC functional enforced from input :<br>
Exchange-correlation= VDW-DF2<br>
( 1 4 13 0 2 0 0)<br>
Any further DFT definition will be discarded<br>
Please, verify this is what you really want<br>
<br>
file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized<br>
<br>
Info: using nr1, nr2, nr3 values from input<br>
<br>
<br>
Computing the elastic constants at the minimum volume <br>
<br>
FFT mesh: ( 288, 288, 192 )<br>
<br>
Bravais lattice:<br>
<br>
ibrav= 8: simple orthorhombic<br>
Cell parameters:<br>
<br>
alat= 38.482576 a.u., b/a= 0.986765, c/a= 0.666254<br>
</div>
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......</div>
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total energy = -9326.46456006 Ry<br>
Harris-Foulkes estimate = -9326.46456079 Ry<br>
estimated scf accuracy < 0.00000151 Ry<br>
<br>
iteration # 4 ecut= 65.00 Ry beta= 0.70<br>
Davidson diagonalization with overlap<br>
<br>
<b>Maximum CPU time exceeded</b><br>
<br>
max_seconds = 82500.00<br>
elapsed seconds = 82502.04<br>
Calculation stopped in k-point loop, point # 1<br>
Calculation stopped in scf loop at iteration # 3<br>
<br>
Writing output data file .//g7/pwscf.save/<br>
Message from routine punch:<br>
wavefunctions written to file<br>
.........................</div>
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..................<br>
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>
Doing geometry 8<br>
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>
<br>
<br>
Current dimensions of program PWSCF are:<br>
Max number of different atomic species (ntypx) = 10<br>
Max number of k-points (npk) = 40000<br>
Max angular momentum in pseudopotentials (lmaxx) = 3<br>
(END)<br>
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<div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">
#######################################################</div>
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#####################################################</div>
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Trying to restart again I got <span style="font-size:10pt">the following error at ouput:</span></div>
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<span style="background-color:rgb(255,255,255);color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small"> </span></div>
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<span style="background-color:rgb(255,255,255);font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">Program THERMO_PW v.6.5 starts on 11Oct2021 at 22:31: 7</span></div>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite..<br>
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Atomic positions and unit cell read from directory:<br>
.//g1/pwscf.save/ <br>
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.....</div>
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<b> Error in routine cdiaghg (1):<br>
problems computing cholesky</b><br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
----------------------------------------------------------------------------------------------------------------------------------------</div>
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Here is my input files:</div>
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#############################</div>
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scf.in.resume</div>
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#####################</div>
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&CONTROL<br>
title = 'MFI'<br>
pseudo_dir = '.'<br>
outdir = './'<br>
calculation = 'relax'<br>
nstep=1000<br>
!number of molecular-dynamics or structural optimization steps,Default:1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases<br>
etot_conv_thr = 1e-4<br>
forc_conv_thr = 1e-4<br>
!-0.78e-3Ry/Bohr=-0.02<br>
<b> restart_mode='restart'</b><br>
max_seconds=41500<br>
/<br>
<br>
&SYSTEM<br>
!celldm(1)= 37.96459801<br>
a = 20.364102339502<br>
b = 20.0945929797784<br>
c = 13.5676737739375<br>
ibrav = 8<br>
nat = 288<br>
ntyp = 2<br>
ecutwfc= 65.0<br>
ecutrho = 520.0<br>
!ecuthro=8-10*ecutwfc<br>
!occupations='smearing'<br>
!gaussian smearing<br>
smearing='gaussian'<br>
!ordinary Gaussian spreading (Default)<br>
degauss= 0.022<br>
input_dft= 'vdw-df2'<br>
/<br>
<br>
&ELECTRONS<br>
mixing_beta = 0.7<br>
conv_thr = 1.0d-08<br>
diagonalization='david'<br>
electron_maxstep = 150<br>
/<br>
<br>
&IONS<br>
/<br>
<br>
&CELL<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Si 28.086 Si.pbe-n-rrkjus_psl.1.0.0.UPF<br>
O 15.99940 O.pbe-n-kjpaw_psl.0.1.UPF<br>
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.....................</div>
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#####################################################################</div>
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thermo_control:</div>
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###########################</div>
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&INPUT_THERMO<br>
what='mur_lc_elastic_constants',<br>
!continue_zero_ibrav=.FALSE.,<br>
!find_ibrav=.TRUE.,<br>
frozen_ions=.FALSE.,<br>
show_fit=.TRUE.<br>
max_seconds=82500<br>
/<br>
~ ##############################################" <br>
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Did I miss something with the restart?</div>
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Thank you</div>
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Regards,</div>
<div style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:10pt;background-color:rgb(253,253,253)">
Ahmed OMRAN</div>
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Researcher</div>
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LCS-ENSICAEN</div>
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France</div>
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