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<p class="MsoNormal">I am starting to use a hpc cluster of my
university, but I am very green on parallel computation.</p>
<p class="MsoNormal">I have made a first test (test #1) on a very
small-scale simulation (relaxation of a GO sheet with 19 atoms,
with respect to the gamma point). The calculation took 3m20s to
run on 1 proc on my personal computer. On the cluster with 4 proc
and default parallel options, it took 1m5s, and on 8 proc it took
44s. This seems like a reasonable behavior, and at least shows
that raising the number of procs does reduce computation time in
this case (with obvious limitations if too many procs for the
job).</p>
<p class="MsoNormal">Â </p>
<p class="MsoNormal">However I tried with another test, a bit bigger
(test #2). This example is a scf calculation with 120 atoms (still
with respect to the gamma point). In this case, the
parallelization brings absolutely no improvement. In fact,
although the <i>outfile</i> confirms that the code is running on
N procs, it has similar performances as if it was running on 1
proc (sometimes even worse actually, but probably not in a
significant manner, as the times are fluctuating a bit from 1 run
to another)</p>
<p class="MsoNormal">I tried to run this same input file on my
personal computer both on 1 and 2 cores. Turns out that it takes
10376s to run 10 iterations on 1 core, while it takes 6777s on two
cores, so it seems that the parallelization is doing ok on my
computer.</p>
<p class="MsoNormal">I have tried to run with different number of
cores on the hpc, and different parallelization options (like for
instance –nb 4), but nothing seems to improve the time</p>
<p class="MsoNormal">Â <br>
</p>
<p class="MsoNormal">Basically, I am stuck with those 2 seemingly
conflicting facts:</p>
<ul>
<li><span
style="font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol"><span
style="mso-list:Ignore"><span style="font:7.0pt "Times
New Roman""></span></span></span>Parallelization
seems to have no particular problem on the hpc cluster because
test #1 gives good results</li>
<li>Parallelization seems to have no particular problem with the
particular input file #2 because it seems to scale reasonably
with proc number on my individual computer</li>
</ul>
<p> </p>
<p class="MsoNormal">However, combining both and running this file
in parallel on the hpc cluster ends up not working correctly…</p>
<p class="MsoNormal">Â </p>
<p class="MsoNormal">I included below the input file and output file
of test #2. I also included as well as the slurm script that I use
to submit the calculation to the job manager, in case it helps
(test2.scf.slurm.txt)</p>
<p class="MsoNormal">Â </p>
<p class="MsoNormal">Any suggestion on what is going wrong would be
very welcome.</p>
<p> Julien</p>
<p><br>
</p>
<p><font size="+2"><b>----------------------------------</b><b>test2.in</b><b>---------------------------------------</b></font></p>
<p><b><br>
</b></p>
<p>&CONTROL<br>
 title = '# Quantum Espresso PWSCF output snapshot # 0'<br>
 pseudo_dir = '/lustre/home/acct-mseyxd/mseyxd/QE/qe-6.3/pseudo/'
,<br>
 prefix='bonding_scf'<br>
 calculation = 'scf'<br>
 outdir='./outslurm'<br>
/<br>
 <br>
&SYSTEM<br>
 nat= 120<br>
 ntyp= 7<br>
 ibrav= 0<br>
 ecutwfc= 50, ecutrho=400,<br>
 occupations='smearing', smearing='mv', degauss=1.0d-3<br>
 assume_isolated='2D'<br>
/<br>
 <br>
&ELECTRONS<br>
 mixing_beta = 0.5<br>
 conv_thr = 1.0d-7<br>
 electron_maxstep=1<br>
/<br>
 <br>
&IONS<br>
/<br>
 <br>
&CELL<br>
/<br>
 <br>
ATOMIC_SPECIES<br>
CÂ Â 12.011Â C.pbesol-n-kjpaw_psl.1.0.0.UPF<br>
NÂ Â 14.007Â N.pbesol-n-kjpaw_psl.0.1.UPF<br>
HÂ Â Â 1.008Â H.pbesol-kjpaw_psl.0.1.UPF<br>
Pb 207.2  Pb.pbesol-dn-kjpaw_psl.1.0.0.UPF<br>
IÂ Â 126.9Â Â I.pbesol-n-kjpaw_psl.1.0.0.UPF<br>
OÂ Â 15.999Â O.pbesol-n-kjpaw_psl.1.0.0.UPF<br>
Cl 35.450 Cl.pbesol-n-kjpaw_psl.1.0.0.UPF<br>
 <br>
 <br>
CELL_PARAMETERS angstrom<br>
     6.40743642       0.00000000       0.00000000<br>
     0.00000000      12.53119000       0.00000000<br>
     0.00000000       0.00000000      39.01263233<br>
 <br>
 <br>
ATOMIC_POSITIONS angstrom<br>
CÂ Â Â Â Â Â Â Â 3.20373698Â Â Â Â Â Â Â 3.26295456Â Â Â Â Â Â 22.67510117<br>
NÂ Â Â Â Â Â Â Â 4.36830205Â Â Â Â Â Â Â 2.66824164Â Â Â Â Â Â 22.67510117<br>
NÂ Â Â Â Â Â Â Â 2.03914607Â Â Â Â Â Â Â 2.66824164Â Â Â Â Â Â 22.67510117<br>
HÂ Â Â Â Â Â Â Â 3.20373076Â Â Â Â Â Â Â 4.35970913Â Â Â Â Â Â 22.67510117<br>
HÂ Â Â Â Â Â Â Â 5.20200492Â Â Â Â Â Â Â 3.26227865Â Â Â Â Â Â 22.67510117<br>
HÂ Â Â Â Â Â Â Â 4.49794030Â Â Â Â Â Â Â 1.65118734Â Â Â Â Â Â 22.67510117<br>
HÂ Â Â Â Â Â Â Â 1.90952027Â Â Â Â Â Â Â 1.65118734Â Â Â Â Â Â 22.67510117<br>
HÂ Â Â Â Â Â Â Â 1.20545622Â Â Â Â Â Â Â 3.26227865Â Â Â Â Â Â 22.67510117<br>
Pb       6.40746106       6.04808537      19.50631617<br>
IÂ Â Â Â Â Â Â Â 3.20373108Â Â Â Â Â Â Â 6.16571088Â Â Â Â Â Â 19.50631617<br>
IÂ Â Â Â Â Â Â Â 6.40746051Â Â Â Â Â Â Â 2.89948619Â Â Â Â Â Â 19.50631617<br>
IÂ Â Â Â Â Â Â Â 0.00000101Â Â Â Â Â Â Â 5.76270558Â Â Â Â Â Â 22.67510117<br>
CÂ Â Â Â Â Â Â Â 3.20373698Â Â Â Â Â Â Â 9.52854956Â Â Â Â Â Â 22.67510117<br>
NÂ Â Â Â Â Â Â Â 4.36830205Â Â Â Â Â Â Â 8.93383664Â Â Â Â Â Â 22.67510117<br>
NÂ Â Â Â Â Â Â Â 2.03914607Â Â Â Â Â Â Â 8.93383664Â Â Â Â Â Â 22.67510117<br>
HÂ Â Â Â Â Â Â Â 3.20373076Â Â Â Â Â Â 10.62530413Â Â Â Â Â Â 22.67510117<br>
HÂ Â Â Â Â Â Â Â 5.20200492Â Â Â Â Â Â Â 9.52787365Â Â Â Â Â Â 22.67510117<br>
HÂ Â Â Â Â Â Â Â 4.49794030Â Â Â Â Â Â Â 7.91678234Â Â Â Â Â Â 22.67510117<br>
HÂ Â Â Â Â Â Â Â 1.90952027Â Â Â Â Â Â Â 7.91678234Â Â Â Â Â Â 22.67510117<br>
HÂ Â Â Â Â Â Â Â 1.20545622Â Â Â Â Â Â Â 9.52787365Â Â Â Â Â Â 22.67510117<br>
Pb       6.40746106      12.31368037      19.50631617<br>
IÂ Â Â Â Â Â Â Â 3.20373108Â Â Â Â Â Â 12.43130588Â Â Â Â Â Â 19.50631617<br>
IÂ Â Â Â Â Â Â Â 6.40746051Â Â Â Â Â Â Â 9.16508119Â Â Â Â Â Â 19.50631617<br>
IÂ Â Â Â Â Â Â Â 0.00000101Â Â Â Â Â Â 12.02830057Â Â Â Â Â Â 22.67510117<br>
CÂ Â Â Â Â Â Â Â 3.20373698Â Â Â Â Â Â Â 3.26295456Â Â Â Â Â Â 29.01264528<br>
NÂ Â Â Â Â Â Â Â 4.36830205Â Â Â Â Â Â Â 2.66824164Â Â Â Â Â Â 29.01264528<br>
NÂ Â Â Â Â Â Â Â 2.03914607Â Â Â Â Â Â Â 2.66824164Â Â Â Â Â Â 29.01264528<br>
HÂ Â Â Â Â Â Â Â 3.20373076Â Â Â Â Â Â Â 4.35970913Â Â Â Â Â Â 29.01264528<br>
HÂ Â Â Â Â Â Â Â 5.20200492Â Â Â Â Â Â Â 3.26227865Â Â Â Â Â Â 29.01264528<br>
HÂ Â Â Â Â Â Â Â 4.49794030Â Â Â Â Â Â Â 1.65118734Â Â Â Â Â Â 29.01264528<br>
HÂ Â Â Â Â Â Â Â 1.90952027Â Â Â Â Â Â Â 1.65118734Â Â Â Â Â Â 29.01264528<br>
HÂ Â Â Â Â Â Â Â 1.20545622Â Â Â Â Â Â Â 3.26227865Â Â Â Â Â Â 29.01264528<br>
Pb       6.40746106       6.04808537      25.84386028<br>
IÂ Â Â Â Â Â Â Â 3.20373108Â Â Â Â Â Â Â 6.16571088Â Â Â Â Â Â 25.84386028<br>
IÂ Â Â Â Â Â Â Â 6.40746051Â Â Â Â Â Â Â 2.89948619Â Â Â Â Â Â 25.84386028<br>
IÂ Â Â Â Â Â Â Â 0.00000101Â Â Â Â Â Â Â 5.76270558Â Â Â Â Â Â 29.01264528<br>
CÂ Â Â Â Â Â Â Â 3.20373698Â Â Â Â Â Â Â 9.52854956Â Â Â Â Â Â 29.01264528<br>
NÂ Â Â Â Â Â Â Â 4.36830205Â Â Â Â Â Â Â 8.93383664Â Â Â Â Â Â 29.01264528<br>
NÂ Â Â Â Â Â Â Â 2.03914607Â Â Â Â Â Â Â 8.93383664Â Â Â Â Â Â 29.01264528<br>
HÂ Â Â Â Â Â Â Â 3.20373076Â Â Â Â Â Â 10.62530413Â Â Â Â Â Â 29.01264528<br>
HÂ Â Â Â Â Â Â Â 5.20200492Â Â Â Â Â Â Â 9.52787365Â Â Â Â Â Â 29.01264528<br>
HÂ Â Â Â Â Â Â Â 4.49794030Â Â Â Â Â Â Â 7.91678234Â Â Â Â Â Â 29.01264528<br>
HÂ Â Â Â Â Â Â Â 1.90952027Â Â Â Â Â Â Â 7.91678234Â Â Â Â Â Â 29.01264528<br>
HÂ Â Â Â Â Â Â Â 1.20545622Â Â Â Â Â Â Â 9.52787365Â Â Â Â Â Â 29.01264528<br>
Pb       6.40746106      12.31368037      25.84386028<br>
IÂ Â Â Â Â Â Â Â 3.20373108Â Â Â Â Â Â 12.43130588Â Â Â Â Â Â 25.84386028<br>
IÂ Â Â Â Â Â Â Â 6.40746051Â Â Â Â Â Â Â 9.16508119Â Â Â Â Â Â 25.84386028<br>
IÂ Â Â Â Â Â Â Â 0.00000101Â Â Â Â Â Â 12.02830057Â Â Â Â Â Â 29.01264528<br>
CÂ Â Â Â Â Â Â Â 3.20373698Â Â Â Â Â Â Â 3.26295456Â Â Â Â Â Â 35.35018939<br>
NÂ Â Â Â Â Â Â Â 4.36830205Â Â Â Â Â Â Â 2.66824164Â Â Â Â Â Â 35.35018939<br>
NÂ Â Â Â Â Â Â Â 2.03914607Â Â Â Â Â Â Â 2.66824164Â Â Â Â Â Â 35.35018939<br>
HÂ Â Â Â Â Â Â Â 3.20373076Â Â Â Â Â Â Â 4.35970913Â Â Â Â Â Â 35.35018939<br>
HÂ Â Â Â Â Â Â Â 5.20200492Â Â Â Â Â Â Â 3.26227865Â Â Â Â Â Â 35.35018939<br>
HÂ Â Â Â Â Â Â Â 4.49794030Â Â Â Â Â Â Â 1.65118734Â Â Â Â Â Â 35.35018939<br>
HÂ Â Â Â Â Â Â Â 1.90952027Â Â Â Â Â Â Â 1.65118734Â Â Â Â Â Â 35.35018939<br>
HÂ Â Â Â Â Â Â Â 1.20545622Â Â Â Â Â Â Â 3.26227865Â Â Â Â Â Â 35.35018939<br>
Pb       6.40746106       6.04808537      32.18140439<br>
IÂ Â Â Â Â Â Â Â 3.20373108Â Â Â Â Â Â Â 6.16571088Â Â Â Â Â Â 32.18140439<br>
IÂ Â Â Â Â Â Â Â 6.40746051Â Â Â Â Â Â Â 2.89948619Â Â Â Â Â Â 32.18140439<br>
IÂ Â Â Â Â Â Â Â 0.00000101Â Â Â Â Â Â Â 5.76270558Â Â Â Â Â Â 35.35018939<br>
CÂ Â Â Â Â Â Â Â 3.20373698Â Â Â Â Â Â Â 9.52854956Â Â Â Â Â Â 35.35018939<br>
NÂ Â Â Â Â Â Â Â 4.36830205Â Â Â Â Â Â Â 8.93383664Â Â Â Â Â Â 35.35018939<br>
NÂ Â Â Â Â Â Â Â 2.03914607Â Â Â Â Â Â Â 8.93383664Â Â Â Â Â Â 35.35018939<br>
HÂ Â Â Â Â Â Â Â 3.20373076Â Â Â Â Â Â 10.62530413Â Â Â Â Â Â 35.35018939<br>
HÂ Â Â Â Â Â Â Â 5.20200492Â Â Â Â Â Â Â 9.52787365Â Â Â Â Â Â 35.35018939<br>
HÂ Â Â Â Â Â Â Â 4.49794030Â Â Â Â Â Â Â 7.91678234Â Â Â Â Â Â 35.35018939<br>
HÂ Â Â Â Â Â Â Â 1.90952027Â Â Â Â Â Â Â 7.91678234Â Â Â Â Â Â 35.35018939<br>
HÂ Â Â Â Â Â Â Â 1.20545622Â Â Â Â Â Â Â 9.52787365Â Â Â Â Â Â 35.35018939<br>
Pb       6.40746106      12.31368037      32.18140439<br>
IÂ Â Â Â Â Â Â Â 3.20373108Â Â Â Â Â Â 12.43130588Â Â Â Â Â Â 32.18140439<br>
IÂ Â Â Â Â Â Â Â 6.40746051Â Â Â Â Â Â Â 9.16508119Â Â Â Â Â Â 32.18140439<br>
IÂ Â Â Â Â Â Â Â 0.00000101Â Â Â Â Â Â 12.02830057Â Â Â Â Â Â 35.35018939<br>
CÂ Â Â Â Â Â Â -2.65922562Â Â Â Â Â Â Â 1.02746622Â Â Â Â Â Â 13.15267801<br>
CÂ Â Â Â Â Â Â -1.57082020Â Â Â Â Â Â Â 2.76789659Â Â Â Â Â Â 14.15213700<br>
CÂ Â Â Â Â Â Â -1.55249267Â Â Â Â Â Â Â 1.43382279Â Â Â Â Â Â 13.92545145<br>
CÂ Â Â Â Â Â Â -2.76678501Â Â Â Â Â Â Â 3.43396657Â Â Â Â Â Â 13.80880118<br>
CÂ Â Â Â Â Â Â -0.51572401Â Â Â Â Â Â Â 0.59007742Â Â Â Â Â Â 14.27042957<br>
CÂ Â Â Â Â Â Â Â 0.45127539Â Â Â Â Â Â Â 2.57771266Â Â Â Â Â Â 15.36479250<br>
CÂ Â Â Â Â Â Â Â 0.54032636Â Â Â Â Â Â Â 1.13871696Â Â Â Â Â Â 14.89500427<br>
CÂ Â Â Â Â Â Â -0.61858466Â Â Â Â Â Â Â 3.46111062Â Â Â Â Â Â 14.87552012<br>
CÂ Â Â Â Â Â Â Â 1.75850840Â Â Â Â Â Â Â 0.45260751Â Â Â Â Â Â 14.42517077<br>
CÂ Â Â Â Â Â Â Â 2.51877126Â Â Â Â Â Â Â 2.72823145Â Â Â Â Â Â 14.25997933<br>
CÂ Â Â Â Â Â Â Â 2.54527275Â Â Â Â Â Â Â 1.46853929Â Â Â Â Â Â 13.80948684<br>
CÂ Â Â Â Â Â Â Â 1.69149484Â Â Â Â Â Â Â 3.42061251Â Â Â Â Â Â 15.24764489<br>
CÂ Â Â Â Â Â Â -2.84434923Â Â Â Â Â Â Â 4.73311498Â Â Â Â Â Â 13.75015587<br>
CÂ Â Â Â Â Â Â -1.79251576Â Â Â Â Â Â Â 6.80155604Â Â Â Â Â Â 13.82062727<br>
CÂ Â Â Â Â Â Â -1.71556103Â Â Â Â Â Â Â 5.46156288Â Â Â Â Â Â 14.02089871<br>
CÂ Â Â Â Â Â Â -2.79591766Â Â Â Â Â Â Â 7.89012407Â Â Â Â Â Â 13.91075998<br>
CÂ Â Â Â Â Â Â -0.67171524Â Â Â Â Â Â Â 4.85078215Â Â Â Â Â Â 14.72657807<br>
CÂ Â Â Â Â Â Â Â 0.42299842Â Â Â Â Â Â Â 7.09269756Â Â Â Â Â Â 14.52980725<br>
CÂ Â Â Â Â Â Â Â 0.31418038Â Â Â Â Â Â Â 5.75006370Â Â Â Â Â Â 15.32008815<br>
CÂ Â Â Â Â Â Â -0.54822530Â Â Â Â Â Â Â 7.37927093Â Â Â Â Â Â 13.62065670<br>
CÂ Â Â Â Â Â Â Â 1.58501883Â Â Â Â Â Â Â 4.93901110Â Â Â Â Â Â 15.15192558<br>
CÂ Â Â Â Â Â Â Â 1.95672818Â Â Â Â Â Â Â 6.38683569Â Â Â Â Â Â 12.97082740<br>
CÂ Â Â Â Â Â Â Â 2.39800998Â Â Â Â Â Â Â 5.48893963Â Â Â Â Â Â 14.08928384<br>
CÂ Â Â Â Â Â Â Â 2.19010582Â Â Â Â Â Â Â 7.82391704Â Â Â Â Â Â 13.36789777<br>
CÂ Â Â Â Â Â Â -2.58931431Â Â Â Â Â Â Â 9.73216977Â Â Â Â Â Â 11.12323260<br>
CÂ Â Â Â Â Â Â -1.53736385Â Â Â Â Â Â 11.49261513Â Â Â Â Â Â 12.63531287<br>
CÂ Â Â Â Â Â Â -1.43991415Â Â Â Â Â Â 10.25590370Â Â Â Â Â Â 11.85590265<br>
CÂ Â Â Â Â Â Â -2.46212319Â Â Â Â Â Â 12.58463568Â Â Â Â Â Â 12.27360914<br>
CÂ Â Â Â Â Â Â -0.60003148Â Â Â Â Â Â Â 9.34961386Â Â Â Â Â Â 12.41523759<br>
CÂ Â Â Â Â Â Â Â 0.61521796Â Â Â Â Â Â 10.90977347Â Â Â Â Â Â 13.68739727<br>
CÂ Â Â Â Â Â Â Â 0.56702168Â Â Â Â Â Â Â 9.72454135Â Â Â Â Â Â 13.05961564<br>
CÂ Â Â Â Â Â Â -0.57311928Â Â Â Â Â Â 11.74387481Â Â Â Â Â Â 13.77090253<br>
CÂ Â Â Â Â Â Â Â 1.73778864Â Â Â Â Â Â Â 8.96596466Â Â Â Â Â Â 12.44952664<br>
CÂ Â Â Â Â Â Â Â 2.44039831Â Â Â Â Â Â 11.26999757Â Â Â Â Â Â 12.43362532<br>
CÂ Â Â Â Â Â Â Â 2.66220529Â Â Â Â Â Â 10.00525725Â Â Â Â Â Â 12.01318349<br>
CÂ Â Â Â Â Â Â Â 1.83430055Â Â Â Â Â Â 11.66382030Â Â Â Â Â Â 13.76046404<br>
Cl      -0.00001799       6.04797424      17.07363791<br>
Cl       1.25165378       8.40223027      10.76754187<br>
OÂ Â Â Â Â Â Â -1.79125675Â Â Â Â Â Â 11.13196776Â Â Â Â Â Â 14.04477237<br>
OÂ Â Â Â Â Â Â Â 2.87346590Â Â Â Â Â Â 12.19705486Â Â Â Â Â Â 11.50562577<br>
OÂ Â Â Â Â Â Â Â 2.66595523Â Â Â Â Â Â Â 5.77705032Â Â Â Â Â Â 15.51329335<br>
OÂ Â Â Â Â Â Â Â 1.68196546Â Â Â Â Â Â Â 5.86106544Â Â Â Â Â Â 11.91469705<br>
OÂ Â Â Â Â Â Â Â 2.44111071Â Â Â Â Â Â 11.89613785Â Â Â Â Â Â 15.06748010<br>
OÂ Â Â Â Â Â Â Â 3.89019144Â Â Â Â Â Â Â 8.86144083Â Â Â Â Â Â 14.58391140<br>
OÂ Â Â Â Â Â Â -2.48663871Â Â Â Â Â Â Â 8.96018517Â Â Â Â Â Â 10.18744705<br>
OÂ Â Â Â Â Â Â -0.74483722Â Â Â Â Â Â Â 7.99628057Â Â Â Â Â Â 12.39035840<br>
OÂ Â Â Â Â Â Â Â 1.51084248Â Â Â Â Â Â Â 7.88917390Â Â Â Â Â Â 14.66305294<br>
OÂ Â Â Â Â Â Â Â 1.28942315Â Â Â Â Â Â Â 2.85893197Â Â Â Â Â Â 16.48674549<br>
 <br>
<br>
K_POINTS gamma<br>
<br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><font size="+2"><b>-----------------------------------------------------test2.out--------------------------------------------</b></font></p>
<p><font size="+1"><b><br>
</b></font></p>
<p><br>
    Program PWSCF v.6.3 starts on 10Apr2019 at 15:35:34 <br>
<br>
    This program is part of the open-source Quantum ESPRESSO
suite<br>
    for quantum simulation of materials; please cite<br>
        "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
(2009);<br>
        "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901
(2017);<br>
         URL <a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br>
    in publications or presentations arising from this work. More
details at<br>
    <a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br>
<br>
    Parallel version (MPI), running on    8 processors<br>
<br>
    MPI processes distributed on    1 nodes<br>
    R & G space division: proc/nbgrp/npool/nimage =      8<br>
    Reading input from
/lustre/home/acct-mseyxd/mseyxd/QE/GO-Cl/FAPBI3_bonding/scf/1x2x3_matching/bonding.scf.in<br>
Warning: card &IONS ignored<br>
Warning: card / ignored<br>
Warning: card &CELL ignored<br>
Warning: card / ignored<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>
              file C.pbesol-n-kjpaw_psl.1.0.0.UPF:
wavefunction(s)Â 2S 2P renormalized<br>
              file N.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s)Â
2P renormalized<br>
              file H.pbesol-kjpaw_psl.0.1.UPF: wavefunction(s)Â
1S renormalized<br>
              file Pb.pbesol-dn-kjpaw_psl.1.0.0.UPF:
wavefunction(s)Â 6S 6P 5D renormalized<br>
              file I.pbesol-n-kjpaw_psl.1.0.0.UPF:
wavefunction(s)Â 5S renormalized<br>
              file O.pbesol-n-kjpaw_psl.1.0.0.UPF:
wavefunction(s)Â 2S 2P renormalized<br>
              file Cl.pbesol-n-kjpaw_psl.1.0.0.UPF:
wavefunction(s)Â 3S 3P renormalized<br>
<br>
    gamma-point specific algorithms are used<br>
<br>
    Subspace diagonalization in iterative solution of the
eigenvalue problem:<br>
    a serial algorithm will be used<br>
<br>
<br>
    Parallelization info<br>
    --------------------<br>
    sticks:  dense smooth    PW    G-vecs:   dense Â
smooth     PW<br>
    Min       1140    570   141              356988 Â
126222Â Â 15758<br>
    Max       1142    572   142              357012 Â
126236Â Â 15798<br>
    Sum       9123   4565  1135             2856023 1009807Â
126259<br>
<br>
<br>
    Title: <br>
    # Quantum Espresso PWSCF output snapshot #
0Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â Â <br>
<br>
<br>
    bravais-lattice index    =           0<br>
    lattice parameter (alat) =     12.1083 a.u.<br>
    unit-cell volume         =  21138.7101 (a.u.)^3<br>
    number of atoms/cell     =         120<br>
    number of atomic types   =           7<br>
    number of electrons      =      542.00<br>
    number of Kohn-Sham states=         325<br>
    kinetic-energy cutoff    =     50.0000 Ry<br>
    charge density cutoff    =    400.0000 Ry<br>
    convergence threshold    =     1.0E-07<br>
    mixing beta              =      0.5000<br>
    number of iterations used =           8 plain    mixing<br>
    Exchange-correlation     = SLA PW PSX PSC ( 1 4 10 8 0 0)<br>
<br>
    celldm(1)= 12.108300 celldm(2)=  0.000000 celldm(3)= Â
0.000000<br>
    celldm(4)=  0.000000 celldm(5)=  0.000000 celldm(6)= Â
0.000000<br>
<br>
    crystal axes: (cart. coord. in units of alat)<br>
              a(1) = (  1.000000  0.000000  0.000000 ) <br>
              a(2) = (  0.000000  1.955726  0.000000 ) <br>
              a(3) = (  0.000000  0.000000  6.088649 ) <br>
<br>
    reciprocal axes: (cart. coord. in units 2 pi/alat)<br>
              b(1) = ( 1.000000 0.000000 0.000000 ) <br>
              b(2) = ( 0.000000 0.511319 0.000000 ) <br>
              b(3) = ( 0.000000 0.000000 0.164240 ) <br>
<br>
<br>
    PseudoPot. # 1 for C read from file:<br>
   Â
/lustre/home/acct-mseyxd/mseyxd/QE/qe-6.3/pseudo/C.pbesol-n-kjpaw_psl.1.0.0.UPF<br>
    MD5 check sum: f9b2fe17d1f478429498b05d17159f9e<br>
    Pseudo is Projector augmented-wave + core cor, Zval = 4.0<br>
    Generated using "atomic" code by A. Dal Corso v.6.3<br>
    Shape of augmentation charge: PSQ<br>
    Using radial grid of 1073 points, 4 beta functions with: <br>
               l(1) =  0<br>
               l(2) =  0<br>
               l(3) =  1<br>
               l(4) =  1<br>
    Q(r) pseudized with 0 coefficients <br>
<br>
<br>
    PseudoPot. # 2 for N read from file:<br>
   Â
/lustre/home/acct-mseyxd/mseyxd/QE/qe-6.3/pseudo/N.pbesol-n-kjpaw_psl.0.1.UPF<br>
    MD5 check sum: 15bd223d5d75e9eda893d0f4e6bdad1b<br>
    Pseudo is Projector augmented-wave + core cor, Zval = 5.0<br>
    Generated using "atomic" code by A. Dal Corso v.6.3<br>
    Shape of augmentation charge: PSQ<br>
    Using radial grid of 1085 points, 4 beta functions with: <br>
               l(1) =  0<br>
               l(2) =  0<br>
               l(3) =  1<br>
               l(4) =  1<br>
    Q(r) pseudized with 0 coefficients <br>
<br>
<br>
    PseudoPot. # 3 for H read from file:<br>
   Â
/lustre/home/acct-mseyxd/mseyxd/QE/qe-6.3/pseudo/H.pbesol-kjpaw_psl.0.1.UPF<br>
    MD5 check sum: 27a6b98f1514c59d399e798f1258b8b7<br>
    Pseudo is Projector augmented-wave, Zval = 1.0<br>
    Generated using "atomic" code by A. Dal Corso v.5.0.2 svn
rev. 9415<br>
    Shape of augmentation charge: PSQ<br>
    Using radial grid of 929 points, 2 beta functions with: <br>
               l(1) =  0<br>
               l(2) =  0<br>
    Q(r) pseudized with 0 coefficients <br>
<br>
<br>
    PseudoPot. # 4 for Pb read from file:<br>
   Â
/lustre/home/acct-mseyxd/mseyxd/QE/qe-6.3/pseudo/Pb.pbesol-dn-kjpaw_psl.1.0.0.UPF<br>
    MD5 check sum: 56da3be0db09ba43f309b470f7bff7d1<br>
    Pseudo is Projector augmented-wave + core cor, Zval = 14.0<br>
    Generated using "atomic" code by A. Dal Corso v.6.3<br>
    Shape of augmentation charge: PSQ<br>
    Using radial grid of 1281 points, 6 beta functions with: <br>
               l(1) =  0<br>
               l(2) =  0<br>
               l(3) =  1<br>
               l(4) =  1<br>
               l(5) =  2<br>
               l(6) =  2<br>
    Q(r) pseudized with 0 coefficients <br>
<br>
<br>
    PseudoPot. # 5 for I read from file:<br>
   Â
/lustre/home/acct-mseyxd/mseyxd/QE/qe-6.3/pseudo/I.pbesol-n-kjpaw_psl.1.0.0.UPF<br>
    MD5 check sum: 6038403ff9b03366b27f71806436e734<br>
    Pseudo is Projector augmented-wave + core cor, Zval = 7.0<br>
    Generated using "atomic" code by A. Dal Corso v.6.3<br>
    Shape of augmentation charge: PSQ<br>
    Using radial grid of 1247 points, 6 beta functions with: <br>
               l(1) =  0<br>
               l(2) =  0<br>
               l(3) =  1<br>
               l(4) =  1<br>
               l(5) =  2<br>
               l(6) =  2<br>
    Q(r) pseudized with 0 coefficients <br>
<br>
<br>
    PseudoPot. # 6 for O read from file:<br>
   Â
/lustre/home/acct-mseyxd/mseyxd/QE/qe-6.3/pseudo/O.pbesol-n-kjpaw_psl.1.0.0.UPF<br>
    MD5 check sum: cb766521a97cf798d01896eaf7ac9a0a<br>
    Pseudo is Projector augmented-wave + core cor, Zval = 6.0<br>
    Generated using "atomic" code by A. Dal Corso v.6.3<br>
    Shape of augmentation charge: PSQ<br>
    Using radial grid of 1095 points, 4 beta functions with: <br>
               l(1) =  0<br>
               l(2) =  0<br>
               l(3) =  1<br>
               l(4) =  1<br>
    Q(r) pseudized with 0 coefficients <br>
<br>
<br>
    PseudoPot. # 7 for Cl read from file:<br>
   Â
/lustre/home/acct-mseyxd/mseyxd/QE/qe-6.3/pseudo/Cl.pbesol-n-kjpaw_psl.1.0.0.UPF<br>
    MD5 check sum: 939a64fc035742408689cdf8470f8314<br>
    Pseudo is Projector augmented-wave + core cor, Zval = 7.0<br>
    Generated using "atomic" code by A. Dal Corso v.6.3<br>
    Shape of augmentation charge: PSQ<br>
    Using radial grid of 1157 points, 6 beta functions with: <br>
               l(1) =  0<br>
               l(2) =  0<br>
               l(3) =  1<br>
               l(4) =  1<br>
               l(5) =  2<br>
               l(6) =  2<br>
    Q(r) pseudized with 0 coefficients <br>
<br>
<br>
    atomic species  valence   mass    pseudopotential<br>
       C             4.00   12.01100    C ( 1.00)<br>
       N             5.00   14.00700    N ( 1.00)<br>
       H             1.00    1.00800    H ( 1.00)<br>
       Pb           14.00  207.20000    Pb( 1.00)<br>
       I             7.00  126.90000    I ( 1.00)<br>
       O             6.00   15.99900    O ( 1.00)<br>
       Cl            7.00   35.45000    Cl( 1.00)<br>
<br>
    No symmetry found<br>
<br>
<br>
<br>
  Cartesian axes<br>
<br>
    site n.    atom                 positions (alat units)<br>
        1          C  tau(  1) = (  0.5000029  0.5092449 Â
3.5388726Â )<br>
        2          N  tau(  2) = (  0.6817550  0.4164289 Â
3.5388726Â )<br>
        3          N  tau(  3) = (  0.3182468  0.4164289 Â
3.5388726Â )<br>
        4          H  tau(  4) = (  0.5000020  0.6804140 Â
3.5388726Â )<br>
        5          H  tau(  5) = (  0.8118699  0.5091394 Â
3.5388726Â )<br>
        6          H  tau(  6) = (  0.7019875  0.2576986 Â
3.5388726Â )<br>
        7          H  tau(  7) = (  0.2980163  0.2576986 Â
3.5388726Â )<br>
        8          H  tau(  8) = (  0.1881339  0.5091394 Â
3.5388726Â )<br>
        9          Pb tau(  9) = (  1.0000038  0.9439166 Â
3.0443246Â )<br>
       10          I  tau( 10) = (  0.5000020  0.9622742 Â
3.0443246Â )<br>
       11          I  tau( 11) = (  1.0000038  0.4525189 Â
3.0443246Â )<br>
       12          I  tau( 12) = (  0.0000002  0.8993777 Â
3.5388726Â )<br>
       13          C  tau( 13) = (  0.5000029  1.4871079 Â
3.5388726Â )<br>
       14          N  tau( 14) = (  0.6817550  1.3942919 Â
3.5388726Â )<br>
       15          N  tau( 15) = (  0.3182468  1.3942919 Â
3.5388726Â )<br>
       16          H  tau( 16) = (  0.5000020  1.6582770 Â
3.5388726Â )<br>
       17          H  tau( 17) = (  0.8118699  1.4870024 Â
3.5388726Â )<br>
       18          H  tau( 18) = (  0.7019875  1.2355616 Â
3.5388726Â )<br>
       19          H  tau( 19) = (  0.2980163  1.2355616 Â
3.5388726Â )<br>
       20          H  tau( 20) = (  0.1881339  1.4870024 Â
3.5388726Â )<br>
       21          Pb tau( 21) = (  1.0000038  1.9217796 Â
3.0443246Â )<br>
       22          I  tau( 22) = (  0.5000020  1.9401372 Â
3.0443246Â )<br>
       23          I  tau( 23) = (  1.0000038  1.4303819 Â
3.0443246Â )<br>
       24          I  tau( 24) = (  0.0000002  1.8772407 Â
3.5388726Â )<br>
       25          C  tau( 25) = (  0.5000029  0.5092449 Â
4.5279646Â )<br>
       26          N  tau( 26) = (  0.6817550  0.4164289 Â
4.5279646Â )<br>
       27          N  tau( 27) = (  0.3182468  0.4164289 Â
4.5279646Â )<br>
       28          H  tau( 28) = (  0.5000020  0.6804140 Â
4.5279646Â )<br>
       29          H  tau( 29) = (  0.8118699  0.5091394 Â
4.5279646Â )<br>
       30          H  tau( 30) = (  0.7019875  0.2576986 Â
4.5279646Â )<br>
       31          H  tau( 31) = (  0.2980163  0.2576986 Â
4.5279646Â )<br>
       32          H  tau( 32) = (  0.1881339  0.5091394 Â
4.5279646Â )<br>
       33          Pb tau( 33) = (  1.0000038  0.9439166 Â
4.0334166Â )<br>
       34          I  tau( 34) = (  0.5000020  0.9622742 Â
4.0334166Â )<br>
       35          I  tau( 35) = (  1.0000038  0.4525189 Â
4.0334166Â )<br>
       36          I  tau( 36) = (  0.0000002  0.8993777 Â
4.5279646Â )<br>
       37          C  tau( 37) = (  0.5000029  1.4871079 Â
4.5279646Â )<br>
       38          N  tau( 38) = (  0.6817550  1.3942919 Â
4.5279646Â )<br>
       39          N  tau( 39) = (  0.3182468  1.3942919 Â
4.5279646Â )<br>
       40          H  tau( 40) = (  0.5000020  1.6582770 Â
4.5279646Â )<br>
       41          H  tau( 41) = (  0.8118699  1.4870024 Â
4.5279646Â )<br>
       42          H  tau( 42) = (  0.7019875  1.2355616 Â
4.5279646Â )<br>
       43          H  tau( 43) = (  0.2980163  1.2355616 Â
4.5279646Â )<br>
       44          H  tau( 44) = (  0.1881339  1.4870024 Â
4.5279646Â )<br>
       45          Pb tau( 45) = (  1.0000038  1.9217796 Â
4.0334166Â )<br>
       46          I  tau( 46) = (  0.5000020  1.9401372 Â
4.0334166Â )<br>
       47          I  tau( 47) = (  1.0000038  1.4303819 Â
4.0334166Â )<br>
       48          I  tau( 48) = (  0.0000002  1.8772407 Â
4.5279646Â )<br>
       49          C  tau( 49) = (  0.5000029  0.5092449 Â
5.5170566Â )<br>
       50          N  tau( 50) = (  0.6817550  0.4164289 Â
5.5170566Â )<br>
       51          N  tau( 51) = (  0.3182468  0.4164289 Â
5.5170566Â )<br>
       52          H  tau( 52) = (  0.5000020  0.6804140 Â
5.5170566Â )<br>
       53          H  tau( 53) = (  0.8118699  0.5091394 Â
5.5170566Â )<br>
       54          H  tau( 54) = (  0.7019875  0.2576986 Â
5.5170566Â )<br>
       55          H  tau( 55) = (  0.2980163  0.2576986 Â
5.5170566Â )<br>
       56          H  tau( 56) = (  0.1881339  0.5091394 Â
5.5170566Â )<br>
       57          Pb tau( 57) = (  1.0000038  0.9439166 Â
5.0225086Â )<br>
       58          I  tau( 58) = (  0.5000020  0.9622742 Â
5.0225086Â )<br>
       59          I  tau( 59) = (  1.0000038  0.4525189 Â
5.0225086Â )<br>
       60          I  tau( 60) = (  0.0000002  0.8993777 Â
5.5170566Â )<br>
       61          C  tau( 61) = (  0.5000029  1.4871079 Â
5.5170566Â )<br>
       62          N  tau( 62) = (  0.6817550  1.3942919 Â
5.5170566Â )<br>
       63          N  tau( 63) = (  0.3182468  1.3942919 Â
5.5170566Â )<br>
       64          H  tau( 64) = (  0.5000020  1.6582770 Â
5.5170566Â )<br>
       65          H  tau( 65) = (  0.8118699  1.4870024 Â
5.5170566Â )<br>
       66          H  tau( 66) = (  0.7019875  1.2355616 Â
5.5170566Â )<br>
       67          H  tau( 67) = (  0.2980163  1.2355616 Â
5.5170566Â )<br>
       68          H  tau( 68) = (  0.1881339  1.4870024 Â
5.5170566Â )<br>
       69          Pb tau( 69) = (  1.0000038  1.9217796 Â
5.0225086Â )<br>
       70          I  tau( 70) = (  0.5000020  1.9401372 Â
5.0225086Â )<br>
       71          I  tau( 71) = (  1.0000038  1.4303819 Â
5.0225086Â )<br>
       72          I  tau( 72) = (  0.0000002  1.8772407 Â
5.5170566Â )<br>
       73          C  tau( 73) = ( -0.4150218  0.1603553 Â
2.0527208Â )<br>
       74          C  tau( 74) = ( -0.2451558  0.4319819 Â
2.2087050Â )<br>
       75          C  tau( 75) = ( -0.2422954  0.2237748 Â
2.1733265Â )<br>
       76          C  tau( 76) = ( -0.4318084  0.5359346 Â
2.1551211Â )<br>
       77          C  tau( 77) = ( -0.0804884  0.0920926 Â
2.2271668Â )<br>
       78          C  tau( 78) = (  0.0704299  0.4023002 Â
2.3979625Â )<br>
       79          C  tau( 79) = (  0.0843280  0.1777180 Â
2.3246433Â )<br>
       80          C  tau( 80) = ( -0.0965417  0.5401709 Â
2.3216025Â )<br>
       81          C  tau( 81) = (  0.2744480  0.0706378 Â
2.2513170Â )<br>
       82          C  tau( 82) = (  0.3931012  0.4257914 Â
2.2255358Â )<br>
       83          C  tau( 83) = (  0.3972373  0.2291930 Â
2.1552281Â )<br>
       84          C  tau( 84) = (  0.2639893  0.5338504 Â
2.3796795Â )<br>
       85          C  tau( 85) = ( -0.4439138  0.7386909 Â
2.1459684Â )<br>
       86          C  tau( 86) = ( -0.2797555  1.0615097 Â
2.1569667Â )<br>
       87          C  tau( 87) = ( -0.2677453  0.8523788 Â
2.1882228Â )<br>
       88          C  tau( 88) = ( -0.4363551  1.2314011 Â
2.1710336Â )<br>
       89          C  tau( 89) = ( -0.1048337  0.7570551 Â
2.2983573Â )<br>
       90          C  tau( 90) = (  0.0660168  1.1069478 Â
2.2676475Â )<br>
       91          C  tau( 91) = (  0.0490337  0.8974047 Â
2.3909856Â )<br>
       92          C  tau( 92) = ( -0.0855608  1.1516729 Â
2.1257576Â )<br>
       93          C  tau( 93) = (  0.2473718  0.7708248 Â
2.3647407Â )<br>
       94          C  tau( 94) = (  0.3053839  0.9967849 Â
2.0243396Â )<br>
       95          C  tau( 95) = (  0.3742542  0.8566514 Â
2.1988956Â )<br>
       96          C  tau( 96) = (  0.3418069  1.2210682 Â
2.0863099Â )<br>
       97          C  tau( 97) = ( -0.4041108  1.5188867 Â
1.7359880Â )<br>
       98          C  tau( 98) = ( -0.2399343  1.7936370 Â
1.9719763Â )<br>
       99          C  tau( 99) = ( -0.2247255  1.6006251 Â
1.8503348Â )<br>
      100          C  tau( 100) = ( -0.3842603  1.9640672 Â
1.9155257Â )<br>
      101          C  tau( 101) = ( -0.0936461  1.4591817 Â
1.9376295Â )<br>
      102          C  tau( 102) = (  0.0960162  1.7026737 Â
2.1361737Â )<br>
      103          C  tau( 103) = (  0.0884943  1.5176961 Â
2.0381967Â )<br>
      104          C  tau( 104) = ( -0.0894460  1.8328508 Â
2.1492063Â )<br>
      105          C  tau( 105) = (  0.2712143  1.3993061 Â
1.9429809Â )<br>
      106          C  tau( 106) = (  0.3808697  1.7588934 Â
1.9404992Â )<br>
      107          C  tau( 107) = (  0.4154868  1.5615071 Â
1.8748814Â )<br>
      108          C  tau( 108) = (  0.2862768  1.8203568 Â
2.1475771Â )<br>
      109          Cl tau( 109) = ( -0.0000028  0.9438992 Â
2.6646597Â )<br>
      110          Cl tau( 110) = (  0.1953439  1.3113248 Â
1.6804758Â )<br>
      111          O  tau( 111) = ( -0.2795590  1.7373513 Â
2.1919488Â )<br>
      112          O  tau( 112) = (  0.4484580  1.9035780 Â
1.7956676Â )<br>
      113          O  tau( 113) = (  0.4160721  0.9016165 Â
2.4211389Â )<br>
      114          O  tau( 114) = (  0.2625021  0.9147286 Â
1.8595108Â )<br>
      115          O  tau( 115) = (  0.3809809  1.8566143 Â
2.3515614Â )<br>
      116          O  tau( 116) = (  0.6071370  1.3829932 Â
2.2760915Â )<br>
      117          O  tau( 117) = ( -0.3880864  1.3984041 Â
1.5899412Â )<br>
      118          O  tau( 118) = ( -0.1162457  1.2479688 Â
1.9337466Â )<br>
      119          O  tau( 119) = (  0.2357952  1.2312528 Â
2.2884430Â )<br>
      120          O  tau( 120) = (  0.2012385  0.4461897 Â
2.5730642Â )<br>
<br>
    number of k points=    1 Marzari-Vanderbilt smearing, width
(Ry)=Â 0.0010<br>
                      cart. coord. in units 2pi/alat<br>
       k(   1) = (  0.0000000  0.0000000  0.0000000), wk = Â
2.0000000<br>
<br>
    Dense grid: 1428012 G-vectors    FFT dimensions: ( 80,
160, 480)<br>
<br>
    Smooth grid:  504904 G-vectors    FFT dimensions: ( 60,
108, 360)<br>
<br>
    Estimated max dynamical RAM per process >    965.66 MB<br>
<br>
    Estimated total dynamical RAM >      7.54 GB<br>
 ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D<br>
 The code is running with the 2D cutoff<br>
 Please refer to:<br>
 Sohier, T., Calandra, M., & Mauri, F. (2017), <br>
 Density functional perturbation theory for gated two-dimensional
heterostructures:<br>
 Theoretical developments and application to flexural phonons in
graphene.<br>
 Physical Review B, 96(7), 75448.
<a class="moz-txt-link-freetext" href="https://doi.org/10.1103/PhysRevB.96.075448">https://doi.org/10.1103/PhysRevB.96.075448</a><br>
 ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D<br>
<br>
    Check: negative/imaginary core charge=  -0.000002  Â
0.000000<br>
<br>
    Initial potential from superposition of free atoms<br>
    Check: negative starting charge=  -0.001132<br>
<br>
    starting charge 541.98383, renormalised to 542.00000<br>
<br>
    negative rho (up, down): 1.132E-03 0.000E+00<br>
    Starting wfcs are 420 randomized atomic wfcs<br>
    Checking if some PAW data can be deallocated... <br>
<br>
    total cpu time spent up to now is     125.6 secs<br>
<br>
    Self-consistent Calculation<br>
<br>
    iteration # 1    ecut=   50.00 Ry    beta= 0.50<br>
    Davidson diagonalization with overlap<br>
    c_bands: 3 eigenvalues not converged<br>
    ethr = 1.00E-02, avg # of iterations = 40.0<br>
<br>
    negative rho (up, down): 1.031E-05 0.000E+00<br>
<br>
    total cpu time spent up to now is    2094.5 secs<br>
<br>
    total energy             =  82142.85683667 Ry<br>
    Harris-Foulkes estimate  = -53335.51769720 Ry<br>
    estimated scf accuracy   < 111068.31785845 Ry<br>
<br>
    End of self-consistent calculation<br>
<br>
    convergence NOT achieved after  1 iterations: stopping<br>
<br>
    Writing output data file bonding_scf.save/<br>
<br>
    init_run    :   119.18s CPU   120.33s WALL (      1
calls)<br>
    electrons   :  1961.71s CPU  1969.12s WALL (      1
calls)<br>
<br>
    Called by init_run:<br>
    wfcinit     :    52.26s CPU    52.44s WALL (      1
calls)<br>
    potinit     :    19.26s CPU    19.33s WALL (      1
calls)<br>
    hinit0      :    36.63s CPU    36.68s WALL (      1
calls)<br>
<br>
    Called by electrons:<br>
    c_bands     :  1919.78s CPU  1923.97s WALL (      1
calls)<br>
    sum_band    :    28.22s CPU    30.08s WALL (      1
calls)<br>
    v_of_rho    :     2.26s CPU     2.35s WALL (      2
calls)<br>
    newd        :    20.58s CPU    22.50s WALL (      2
calls)<br>
    PAW_pot     :     4.00s CPU     4.00s WALL (      2
calls)<br>
    mix_rho     :     0.23s CPU     0.24s WALL (      1
calls)<br>
<br>
    Called by c_bands:<br>
    init_us_2   :     0.22s CPU     0.27s WALL (      3
calls)<br>
    regterg     :  1919.41s CPU  1923.60s WALL (      2
calls)<br>
<br>
    Called by sum_band:<br>
    sum_band:bec :     0.00s CPU     0.00s WALL (      1
calls)<br>
    addusdens   :    16.57s CPU    17.94s WALL (      1
calls)<br>
<br>
    Called by *egterg:<br>
    h_psi       :   680.38s CPU   682.69s WALL (     43
calls)<br>
    s_psi       :   259.57s CPU   259.75s WALL (     43
calls)<br>
    g_psi       :     0.93s CPU     0.94s WALL (     40
calls)<br>
    rdiaghg     :    52.76s CPU    52.86s WALL (     41
calls)<br>
<br>
    Called by h_psi:<br>
    h_psi:pot   :   679.62s CPU   681.90s WALL (     43
calls)<br>
    h_psi:calbec :   255.27s CPU   255.54s WALL (     43
calls)<br>
    vloc_psi    :   164.42s CPU   166.01s WALL (     43
calls)<br>
    add_vuspsi  :   259.93s CPU   260.35s WALL (     43
calls)<br>
<br>
    General routines<br>
    calbec      :   263.20s CPU   263.88s WALL (     44
calls)<br>
    fft         :     2.33s CPU     2.43s WALL (     23
calls)<br>
    ffts        :     0.09s CPU     0.09s WALL (      3
calls)<br>
    fftw        :   128.50s CPU   130.07s WALL (  10237
calls)<br>
    interpolate :     0.25s CPU     0.26s WALL (      2
calls)<br>
    davcio      :     0.00s CPU     0.10s WALL (      3
calls)<br>
<br>
    Parallel routines<br>
    fft_scatt_xy :    23.50s CPU    23.55s WALL (  10263
calls)<br>
    fft_scatt_yz :    10.98s CPU    12.22s WALL (  10263
calls)<br>
<br>
    PWSCF       : 34m45.53s CPU   34m55.12s WALL<br>
<br>
<br>
  This run was terminated on: 16:10:30 10Apr2019           <br>
<br>
=------------------------------------------------------------------------------=<br>
  JOB DONE.<br>
=------------------------------------------------------------------------------=<br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><font size="+1"><b>-----------------------------------------------------SLURM
command-------------------------------------</b></font></p>
<p><font size="+1"><b><br>
</b></font></p>
<p>#!/bin/bash<br>
<br>
#SBATCH --job-name=QE_GO-Cl_bonding_scf<br>
#SBATCH --partition=cpu<br>
#SBATCH --mail-type=end<br>
#SBATCH --mail-user=julien_barbaud@sjtu.edu.cn<br>
#SBATCH --output=bonding.scf.slurm.out<br>
#SBATCH --error=bonding.scf.slurm.err<br>
#SBATCH -p cpu<br>
#SBATCH -n 8 <br>
#SBATCH --ntasks-per-node=8<br>
<br>
ulimit -l unlimited<br>
ulimit -s unlimited<br>
<br>
INPUT=$HOME/QE/GO-Cl/FAPBI3_bonding/scf/1x2x3_matching/bonding.scf.in<br>
EXEC=$HOME/QE/qe-6.3/bin/pw.x<br>
<br>
srun --mpi=pmi2 $EXEC -in $INPUTÂ Â <br>
<br>
</p>
</body>
</html>