Dear all
I am trying to test cut off energy using a shell.This is the file I input
#!/bin/bash
#SBATCH -p amd_512
#SBATCH -N 1
#SBATCH -n 64
source /public3/soft/modules/module.sh
module load mpi/intel/17.0.7-thc
export PATH=/public3/home/scg9084/wzy/qe-6.6/qe6.6-install/bin:$PATH
name='Si.ecut'
n=9;s=1;
for ecut in 4 6; do
rho=720;
cat > $name.$ecut.in << EDF
&CONTROL
calculation='scf',restart_mode='from_scratch',
prefix='si',
pseudo_dir='./'
outdir='../tmp/',
/
&SYSTEM
ibrav=2,
celldm(1)=10.2625,
nat=2,
ntyp=1,
ecutwfc=${ecut},
ecutrho=${rho},
/
&ELECTRONS
mixing_beta=0.7,
conv_thr=1d-8
/
ATOMIC_SPECIES
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
${n} ${n} ${n} ${s} ${s} ${s}
EDF
srun -n 64 pw.x -nd 1 <$name.$ecut.in>$name.$ecut.out
awk '/\!/ {E=$5} $1=="PWSCF" {printf"%4d %s %s\n",'$ecut',E,$3}' \
$name.$ecut.out >> calc-ecut.dat
done
However, the proogram build up several files:
CRASH Si.ecut.4.out Si.ecut.6.out Siecut.sh
make.sh
Si.ecut.4.in Si.ecut.6.in Si.pbe-n-rrkjus_psl.1.0.0.UPF calc-ecut.dat
slurm-11458803.out
the file Si.ecut.4.out shows:
Error in routine allocate_fft (1):
wrong ngms
What happened? Could you please help me?
Your Since
Zongyi Wang
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