[Pw_forum] error # 1 Unable to read namelist INPUT
Manal Abdelsalam
manalab70 at yahoo.com
Fri Nov 20 04:37:24 CET 2015
Dear all,I tried to perform a band structure calculation for zinc blende GaN, every thing goes ok on my local machine, but when tried to execute on a cluster, I have got the following
======================================================================
= =
= *** WanT *** Wannier Transport Code =
= (www.wannier-transport.org) =
= Ultra Soft Pseudopotential Implem. =
= =
======================================================================
Program <bands> v. 2.4.0beta1 starts ...
Date 7Nov2015 at 10:36:59
Parallel run, # proc: 12
BUILT : Tue 19 May 2015 02:05:53 PM EEST
HOST : x86_64-unknown-linux-gnu
ARCH : x86_64
CC : mpicc
CPP : cpp
F90 : mpif90
F77 : mpif77
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK -w
BLAS LIBS : -lopenblas -lgfortran
LAPACK LIBS : -lopenblas -lgfortran
FFT LIBS : -lfftw3_mpi -lfftw3
MASS LIBS :
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from bands_input : error # 1
Unable to read namelist INPUT
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
This is my input file:
#!/bin/sh
#SBATCH --job-name=test
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=12
#SBATCH --time=24:00:00
module load QuantumESPRESSO/5.0.2-goolf-1.4.10
####################################################################
export espresso_dir=$EBROOTQUANTUMESPRESSO
export outdir=temp
pseudo_dir=../../pseudo
####################################################################
# self-consistent calculation
cat > GaN-zb.scf.in << EOF
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='GaN-zb',
tstress = .true.
tprnfor = .true.
pseudo_dir = '$pseudo_dir/',
outdir='$outdir/'
/
&system
ibrav= 2, celldm(1)=8.503766949, nat= 2, ntyp= 2,
ecutwfc = 80,
/
&electrons
diagonalization='cg'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Ga 69.723 Ga.pw-d-mt_fhi.UPF
N 14.00674 N.pw-mt_fhi.UPF
ATOMIC_POSITIONS
Ga 0.00 0.00 0.00
N 0.25 0.25 0.25
K_POINTS automatic
8 8 8 0 0 0
EOF
mpirun pw.x -input GaN-zb.scf.in -nk 4 > GaN-zb.scf.out# band structure calculation along delta, sigma and lambda lines
cat > GaN-zb.band.in << EOF
&control
calculation = 'bands'
prefix='GaN-zb',
pseudo_dir = '$pseudo_dir/',
outdir='$outdir/'
verbosity='high',
/
&system
ibrav= 2, celldm(1) =8.503766949, nat= 2, ntyp= 2,
ecutwfc =80.0, nbnd = 18
/
&electrons
diagonalization='cg'
/
ATOMIC_SPECIES
Ga 69.723 Ga.pw-d-mt_fhi.UPF
N 14.00674 N.pw-mt_fhi.UPF
ATOMIC_POSITIONS
Ga 0.00 0.00 0.00
N 0.25 0.25 0.25
K_POINTS {tpiba_b}
6
0.50 1.00 0.0 400.0
0.50 0.50 0.5 400.0
0.00 0.00 0.0 400.0
0.00 1.00 0.0 400.0
0.50 1.00 0.0 400.0
0.75 0.75 0.0 400.0
EOF
# $ECHO " running the band-structure calculation for GaN...\c"
mpirun pw.x -input GaN-zb.band.in -nk 4 > GaN-zb.band.out
cat > GaN-zb.bands.in << EOF
&bands
prefix='GaN-zb',
outdir='$outdir'
filband='GaN-zbband.dat',
/
EOF
# $ECHO " running the symmetry analysis for GaN bands...\c"
mpirun bands.x -input GaN-zb.bands.in -nk 4 > GaN-zb.bands.out
this is the first time
*** WanT *** Wannier Transport Code =
= (www.wannier-transport.org) =
= Ultra Soft Pseudopotential Implem. =
and I'm not using ultrasoft Pseudopotentias,
I divided the job and discoverd that the error occured in the last line:mpirun bands.x -input GaN-zb.bands.in -nk 4 > GaN-zb.bands.out
Any suggestions?
Manal Abdes SalamAssistant profesor
Tafila technical University-JordanApplied physics Department
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