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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
