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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear quantum espresso community,
<div><br>
</div>
<div>I am trying to use epsilon.x and I have troubles in reading </div>
<div>the output of pwscf in case of spin-polarized calculations.</div>
<div><br>
</div>
<div>If I run epsilon.x after a test calculation on bulk silicon, everything</div>
<div>goes to completion regularly. However, if I do a (test) spin-polarized </div>
<div>calculation on silicon, adding nspin=2 to the input (and the starting magnetization),</div>
<div>epsilon.x crashes into segmentation fault soon after reading the pwscf output.</div>
<div><br>
</div>
<div>I am testing the calculation on cineca fermi using pwscf5.0.3b, as well as on internal resources</div>
<div>with similar results.</div>
<div><br>
</div>
<div>I paste below the relevant files for submission on cineca-fermi in case anybody</div>
<div>kindly wanted to reproduce the behaviour.</div>
<div><br>
</div>
<div>Many thanks for your time and help,</div>
<div>Best Regards</div>
<div><br>
</div>
<div>Roberto Gaspari</div>
<div>Istituto Italiano di Tecnologia,</div>
<div>Compunet</div>
<div><br>
</div>
<div>## here the input of pw.x </div>
<div><br>
</div>
<div>
<div>&control</div>
<div> prefix='silicon',</div>
<div> pseudo_dir='/gpfs/scratch/userexternal/rgaspari/PSEUDO/',</div>
<div> wf_collect=.true.,</div>
<div> outdir = './'</div>
<div> /</div>
<div> &system</div>
<div> ibrav= 2, celldm(1) =10.263142, nat= 2, ntyp= 1,nspin=2,</div>
<div> starting_magnetization(1)=-0.1,</div>
<div> ecutwfc = 70,</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>ecutrho = 280,</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>nosym=.true.,</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>occupations = 'smearing',</div>
<div> degauss = 0.001, </div>
<div> /</div>
<div> &electrons</div>
<div> /</div>
<div>ATOMIC_SPECIES</div>
<div> Si 28.086 Si.pbe-rrkj.UPF</div>
<div>ATOMIC_POSITIONS</div>
<div> Si 0.00 0.00 0.00</div>
<div> Si 0.25 0.25 0.25</div>
<div>K_POINTS crystal</div>
<div>125</div>
<div>.20000000000000000000 .20000000000000000000 .20000000000000000000 1</div>
<div>.20000000000000000000 .20000000000000000000 .40000000000000000000 1</div>
<div>.20000000000000000000 .20000000000000000000 .60000000000000000000 1</div>
<div>.20000000000000000000 .20000000000000000000 .80000000000000000000 1</div>
<div>.20000000000000000000 .20000000000000000000 1.00000000000000000000 1</div>
<div>.20000000000000000000 .40000000000000000000 .20000000000000000000 1</div>
<div>.20000000000000000000 .40000000000000000000 .40000000000000000000 1</div>
<div>.20000000000000000000 .40000000000000000000 .60000000000000000000 1</div>
<div>.20000000000000000000 .40000000000000000000 .80000000000000000000 1</div>
<div>.20000000000000000000 .40000000000000000000 1.00000000000000000000 1</div>
<div>.20000000000000000000 .60000000000000000000 .20000000000000000000 1</div>
<div>.20000000000000000000 .60000000000000000000 .40000000000000000000 1</div>
<div>.20000000000000000000 .60000000000000000000 .60000000000000000000 1</div>
<div>.20000000000000000000 .60000000000000000000 .80000000000000000000 1</div>
<div>.20000000000000000000 .60000000000000000000 1.00000000000000000000 1</div>
<div>.20000000000000000000 .80000000000000000000 .20000000000000000000 1</div>
<div>.20000000000000000000 .80000000000000000000 .40000000000000000000 1</div>
<div>.20000000000000000000 .80000000000000000000 .60000000000000000000 1</div>
<div>.20000000000000000000 .80000000000000000000 .80000000000000000000 1</div>
<div>.20000000000000000000 .80000000000000000000 1.00000000000000000000 1</div>
<div>.20000000000000000000 1.00000000000000000000 .20000000000000000000 1</div>
<div>.20000000000000000000 1.00000000000000000000 .40000000000000000000 1</div>
<div>.20000000000000000000 1.00000000000000000000 .60000000000000000000 1</div>
<div>.20000000000000000000 1.00000000000000000000 .80000000000000000000 1</div>
<div>.20000000000000000000 1.00000000000000000000 1.00000000000000000000 1</div>
<div>.40000000000000000000 .20000000000000000000 .20000000000000000000 1</div>
<div>.40000000000000000000 .20000000000000000000 .40000000000000000000 1</div>
<div>.40000000000000000000 .20000000000000000000 .60000000000000000000 1</div>
<div>.40000000000000000000 .20000000000000000000 .80000000000000000000 1</div>
<div>.40000000000000000000 .20000000000000000000 1.00000000000000000000 1</div>
<div>.40000000000000000000 .40000000000000000000 .20000000000000000000 1</div>
<div>.40000000000000000000 .40000000000000000000 .40000000000000000000 1</div>
<div>.40000000000000000000 .40000000000000000000 .60000000000000000000 1</div>
<div>.40000000000000000000 .40000000000000000000 .80000000000000000000 1</div>
<div>.40000000000000000000 .40000000000000000000 1.00000000000000000000 1</div>
<div>.40000000000000000000 .60000000000000000000 .20000000000000000000 1</div>
<div>.40000000000000000000 .60000000000000000000 .40000000000000000000 1</div>
<div>.40000000000000000000 .60000000000000000000 .60000000000000000000 1</div>
<div>.40000000000000000000 .60000000000000000000 .80000000000000000000 1</div>
<div>.40000000000000000000 .60000000000000000000 1.00000000000000000000 1</div>
<div>.40000000000000000000 .80000000000000000000 .20000000000000000000 1</div>
<div>.40000000000000000000 .80000000000000000000 .40000000000000000000 1</div>
<div>.40000000000000000000 .80000000000000000000 .60000000000000000000 1</div>
<div>.40000000000000000000 .80000000000000000000 .80000000000000000000 1</div>
<div>.40000000000000000000 .80000000000000000000 1.00000000000000000000 1</div>
<div>.40000000000000000000 1.00000000000000000000 .20000000000000000000 1</div>
<div>.40000000000000000000 1.00000000000000000000 .40000000000000000000 1</div>
<div>.40000000000000000000 1.00000000000000000000 .60000000000000000000 1</div>
<div>.40000000000000000000 1.00000000000000000000 .80000000000000000000 1</div>
<div>.40000000000000000000 1.00000000000000000000 1.00000000000000000000 1</div>
<div>.60000000000000000000 .20000000000000000000 .20000000000000000000 1</div>
<div>.60000000000000000000 .20000000000000000000 .40000000000000000000 1</div>
<div>.60000000000000000000 .20000000000000000000 .60000000000000000000 1</div>
<div>.60000000000000000000 .20000000000000000000 .80000000000000000000 1</div>
<div>.60000000000000000000 .20000000000000000000 1.00000000000000000000 1</div>
<div>.60000000000000000000 .40000000000000000000 .20000000000000000000 1</div>
<div>.60000000000000000000 .40000000000000000000 .40000000000000000000 1</div>
<div>.60000000000000000000 .40000000000000000000 .60000000000000000000 1</div>
<div>.60000000000000000000 .40000000000000000000 .80000000000000000000 1</div>
<div>.60000000000000000000 .40000000000000000000 1.00000000000000000000 1</div>
<div>.60000000000000000000 .60000000000000000000 .20000000000000000000 1</div>
<div>.60000000000000000000 .60000000000000000000 .40000000000000000000 1</div>
<div>.60000000000000000000 .60000000000000000000 .60000000000000000000 1</div>
<div>.60000000000000000000 .60000000000000000000 .80000000000000000000 1</div>
<div>.60000000000000000000 .60000000000000000000 1.00000000000000000000 1</div>
<div>.60000000000000000000 .80000000000000000000 .20000000000000000000 1</div>
<div>.60000000000000000000 .80000000000000000000 .40000000000000000000 1</div>
<div>.60000000000000000000 .80000000000000000000 .60000000000000000000 1</div>
<div>.60000000000000000000 .80000000000000000000 .80000000000000000000 1</div>
<div>.60000000000000000000 .80000000000000000000 1.00000000000000000000 1</div>
<div>.60000000000000000000 1.00000000000000000000 .20000000000000000000 1</div>
<div>.60000000000000000000 1.00000000000000000000 .40000000000000000000 1</div>
<div>.60000000000000000000 1.00000000000000000000 .60000000000000000000 1</div>
<div>.60000000000000000000 1.00000000000000000000 .80000000000000000000 1</div>
<div>.60000000000000000000 1.00000000000000000000 1.00000000000000000000 1</div>
<div>.80000000000000000000 .20000000000000000000 .20000000000000000000 1</div>
<div>.80000000000000000000 .20000000000000000000 .40000000000000000000 1</div>
<div>.80000000000000000000 .20000000000000000000 .60000000000000000000 1</div>
<div>.80000000000000000000 .20000000000000000000 .80000000000000000000 1</div>
<div>.80000000000000000000 .20000000000000000000 1.00000000000000000000 1</div>
<div>.80000000000000000000 .40000000000000000000 .20000000000000000000 1</div>
<div>.80000000000000000000 .40000000000000000000 .40000000000000000000 1</div>
<div>.80000000000000000000 .40000000000000000000 .60000000000000000000 1</div>
<div>.80000000000000000000 .40000000000000000000 .80000000000000000000 1</div>
<div>.80000000000000000000 .40000000000000000000 1.00000000000000000000 1</div>
<div>.80000000000000000000 .60000000000000000000 .20000000000000000000 1</div>
<div>.80000000000000000000 .60000000000000000000 .40000000000000000000 1</div>
<div>.80000000000000000000 .60000000000000000000 .60000000000000000000 1</div>
<div>.80000000000000000000 .60000000000000000000 .80000000000000000000 1</div>
<div>.80000000000000000000 .60000000000000000000 1.00000000000000000000 1</div>
<div>.80000000000000000000 .80000000000000000000 .20000000000000000000 1</div>
<div>.80000000000000000000 .80000000000000000000 .40000000000000000000 1</div>
<div>.80000000000000000000 .80000000000000000000 .60000000000000000000 1</div>
<div>.80000000000000000000 .80000000000000000000 .80000000000000000000 1</div>
<div>.80000000000000000000 .80000000000000000000 1.00000000000000000000 1</div>
<div>.80000000000000000000 1.00000000000000000000 .20000000000000000000 1</div>
<div>.80000000000000000000 1.00000000000000000000 .40000000000000000000 1</div>
<div>.80000000000000000000 1.00000000000000000000 .60000000000000000000 1</div>
<div>.80000000000000000000 1.00000000000000000000 .80000000000000000000 1</div>
<div>.80000000000000000000 1.00000000000000000000 1.00000000000000000000 1</div>
<div>1.00000000000000000000 .20000000000000000000 .20000000000000000000 1</div>
<div>1.00000000000000000000 .20000000000000000000 .40000000000000000000 1</div>
<div>1.00000000000000000000 .20000000000000000000 .60000000000000000000 1</div>
<div>1.00000000000000000000 .20000000000000000000 .80000000000000000000 1</div>
<div>1.00000000000000000000 .20000000000000000000 1.00000000000000000000 1</div>
<div>1.00000000000000000000 .40000000000000000000 .20000000000000000000 1</div>
<div>1.00000000000000000000 .40000000000000000000 .40000000000000000000 1</div>
<div>1.00000000000000000000 .40000000000000000000 .60000000000000000000 1</div>
<div>1.00000000000000000000 .40000000000000000000 .80000000000000000000 1</div>
<div>1.00000000000000000000 .40000000000000000000 1.00000000000000000000 1</div>
<div>1.00000000000000000000 .60000000000000000000 .20000000000000000000 1</div>
<div>1.00000000000000000000 .60000000000000000000 .40000000000000000000 1</div>
<div>1.00000000000000000000 .60000000000000000000 .60000000000000000000 1</div>
<div>1.00000000000000000000 .60000000000000000000 .80000000000000000000 1</div>
<div>1.00000000000000000000 .60000000000000000000 1.00000000000000000000 1</div>
<div>1.00000000000000000000 .80000000000000000000 .20000000000000000000 1</div>
<div>1.00000000000000000000 .80000000000000000000 .40000000000000000000 1</div>
<div>1.00000000000000000000 .80000000000000000000 .60000000000000000000 1</div>
<div>1.00000000000000000000 .80000000000000000000 .80000000000000000000 1</div>
<div>1.00000000000000000000 .80000000000000000000 1.00000000000000000000 1</div>
<div>1.00000000000000000000 1.00000000000000000000 .20000000000000000000 1</div>
<div>1.00000000000000000000 1.00000000000000000000 .40000000000000000000 1</div>
<div>1.00000000000000000000 1.00000000000000000000 .60000000000000000000 1</div>
<div>1.00000000000000000000 1.00000000000000000000 .80000000000000000000 1</div>
<div>1.00000000000000000000 1.00000000000000000000 1.00000000000000000000 1</div>
</div>
<div><br>
</div>
<div>## here is the epsilon.in input</div>
<div><br>
</div>
<div>
<div>&inputpp</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>outdir='./',</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>prefix='silicon',</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>calculation='eps',</div>
<div>/</div>
<div>&energy_grid</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>smeartype='gauss',</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>intersmear=0.136d0,</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>intrasmear=0.0d0,</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>wmax=10.0d0,</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>wmin=0.0d0,</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>nw=500,</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>shift=0.0d0,</div>
<div>/</div>
</div>
<div><br>
</div>
<div>## here is the cineca submission file for pw.x</div>
<div><br>
</div>
<div>
<div>#!/bin/bash</div>
<div><br>
</div>
<div># @ job_type = bluegene</div>
<div># @ wall_clock_limit = 00:30:00</div>
<div># @ notification = never</div>
<div># @ bg_size = 64 </div>
<div># @ bg_rotate = FALSE</div>
<div># @ job_name = myjob </div>
<div># @ initialdir = .</div>
<div># @ error = $(job_name)_$(jobid).err</div>
<div># @ output = $(job_name)_$(jobid).out</div>
<div># @ account_no = <my_account></div>
<div># @ queue</div>
<div><br>
</div>
<div>module load qe/5.0.3b</div>
<div>export WORKDIR=`pwd`/.</div>
<div>export BINDIR=$QE_HOME/bin</div>
<div><br>
</div>
<div>runjob --np 64 --ranks-per-node 8 --envs OMP_NUM_THREADS=4 --exe $BINDIR/pw.x --args -npools --args 16 < si.in > si.out</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div>## here the submission file for epsilon.x</div>
<div><br>
</div>
<div>
<div>#!/bin/bash</div>
<div><br>
</div>
<div># @ job_type = bluegene</div>
<div># @ wall_clock_limit = 00:30:00</div>
<div># @ notification = never</div>
<div># @ bg_size = 64 </div>
<div># @ bg_rotate = FALSE</div>
<div># @ job_name = myjob </div>
<div># @ initialdir = .</div>
<div># @ error = $(job_name)_$(jobid).err</div>
<div># @ output = $(job_name)_$(jobid).out</div>
<div># @ account_no = <my_account></div>
<div># @ queue</div>
<div><br>
</div>
<div>module load qe/5.0.3b</div>
<div>export WORKDIR=`pwd`/.</div>
<div>export BINDIR=$QE_HOME/bin</div>
<div>#</div>
<div>## This example allocates 8 MPI tasks per node with 4 OpenMP threads each.</div>
<div>runjob --np 64 --ranks-per-node 8 --envs OMP_NUM_THREADS=4 --exe $BINDIR/epsilon.x --args -npools --args 16 < epsilon.in > epsilon.out</div>
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