[Q-e-developers] bug in pw2gw-4.3.2

[Roberto Guerra]

Dear developers,

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".
The same script runs fine with espresso-4.2.1 executables.

Do you confirm?

RG



#!/bin/bash
PSEUDO_DIR="${HOME}/work/pseudo"
QEDIR="${HOME}/work/espresso-4.3.2/bin"

mpiexec -n 4 ${SRCDIR}/pw.x <<EOF | tee pw.out
silicio
SCF
&CONTROL
         calculation='scf'
         title='silicio'
         verbosity='high'
         restart_mode='from_scratch'
         outdir='./'
         prefix='silicio'
         disk_io='default'
         pseudo_dir='$PSEUDO_DIR/'
/
&SYSTEM
         ibrav=2
         celldm(1)=10.26
         nat=2
         ntyp=1
         ecutwfc=20
         nbnd=64
/
&ELECTRONS
         diagonalization='david'
/
ATOMIC_SPECIES
Si    28.086    Si.pz-vbc.UPF
ATOMIC_POSITIONS
Si   0.00  0.00  0.00
Si   0.25  0.25  0.25
K_POINTS { automatic }
9 9 9 0 0 0
EOF

mkdir -p pw2gw
cd pw2gw
mpiexec -n 4 ${QEDIR}/pw2gw.x <<EOF | tee pw2gw.out
&inputpp
    prefix='../silicio'
    outdir='./'
  /
EOF

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