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Dear developers,<br>
<br>
the simple script below seems to not work correctly in 4.3.2, since
pw2gw returns the error: "forrtl: severe (151): allocatable array is
already allocated".<br>
The same script runs fine with espresso-4.2.1 executables.<br>
<br>
Do you confirm?<br>
<br>
RG<br>
<br>
<br>
<br>
<font face="Courier New, Courier, monospace">#!/bin/bash<br>
PSEUDO_DIR="${HOME}/work/pseudo"<br>
QEDIR="${HOME}/work/espresso-4.3.2/bin"<br>
<br>
mpiexec -n 4 ${SRCDIR}/pw.x <<EOF | tee pw.out<br>
silicio<br>
SCF<br>
&CONTROL<br>
calculation='scf'<br>
title='silicio'<br>
verbosity='high'<br>
restart_mode='from_scratch'<br>
outdir='./'<br>
prefix='silicio'<br>
disk_io='default'<br>
pseudo_dir='$PSEUDO_DIR/'<br>
/<br>
&SYSTEM<br>
ibrav=2<br>
celldm(1)=10.26<br>
nat=2<br>
ntyp=1<br>
ecutwfc=20<br>
nbnd=64<br>
/<br>
&ELECTRONS<br>
diagonalization='david'<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.086 Si.pz-vbc.UPF<br>
ATOMIC_POSITIONS<br>
Si 0.00 0.00 0.00<br>
Si 0.25 0.25 0.25<br>
K_POINTS { automatic }<br>
9 9 9 0 0 0<br>
EOF<br>
<br>
mkdir -p pw2gw<br>
cd pw2gw<br>
mpiexec -n 4 ${QEDIR}/pw2gw.x <<EOF | tee pw2gw.out<br>
&inputpp<br>
prefix='../silicio'<br>
outdir='./'<br>
/<br>
EOF<br>
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