<div dir="ltr"><pre><span style="font-family:arial,sans-serif">Dear users,
I'm doing phonon calculation for CaO with following input script:
#!/bin/sh
for a in 6.1141
do
for NK in 11
do
cat > ${a}.in << EOF
&control
calculation = 'scf',
prefix = '${a}'
tprnfor=.true.
tstress=.true.
verbosity='high'
outdir = '/home/user/qha1/'
pseudo_dir = '/home/user/qha1/pseudo/'
/
&system
ibrav = 2,
celldm(1) = $a,
nat = 2,
ntyp = 2,
ecutwfc = 100,
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Ca 40.078 Ca.pbe-nsp-van.UPF
O 15.999 O.pbe-van_ak.UPF
ATOMIC_POSITIONS
Ca 0.0 0.0 0.0
O 0.50 0.50 0.50
K_POINTS (automatic)
$NK $NK $NK 1 1 1
---
ciao
&inputph
tr2_ph=1.0d-12,
prefix='${a}',
fildyn='${a}.dyn',
ldisp=.TRUE.
fildyn='${a}.dyn',
nq1=4, nq2=4, nq3=4,
/
&input
fildyn='${a}.dyn',
zasr='simple',
flfrc='${a}.fc'
/
EOF
mpirun -np 40 -machinefile x1 /apps/codes/qe/6.4/bin/q2r.x < ${a}.in >
${a}q2r.out
done
done
The above script runs well for q2r.x for nq1=nq2=nq3=4 but for
nq1=nq2=nq3=6, following error is displayed:
At line 273 of file io_dyn_mat_old.f90 (unit = 1, file = '6.1141.dyn3')
Fortran runtime error: Bad real number in item 3 of list input
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:
Process name: [[26690,1],0]
Exit code: 2
--------------------------------------------------------------------------
*Any kind of help is appreciated.*</span></pre></div>