[QE-users] Fail in test cut off energy

[wangzongyi at mail.ustc.edu.cn]

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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