[Pw_forum] error # 1 Unable to read namelist INPUT
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 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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[Pw_forum] How to build a supercell with Xcrysden
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Re: [Pw_forum] AFM calculation
Dear Yuanqing Wang You should be more specific about your system if you want an answer! Give at least an input file. Cyrille Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE DTU Nanotech Ørsteds Plads, building 345E DK-2800 Kgs. Lyngby, DENMARK +33 1 69 08 29 51 /+33 6 47 53 66 52 (mobile) (Fr) +4545 25 63 12/ +45 28 72 55 18 (mobile) (Dk) email: cyrille.barret...@cea.fr /cyr...@nanotech.dtu.dk Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ De : pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part de ＷＡＮＧ ＹＵＡＮＱＩＮＧ [yuanqing.w...@riken.jp] Envoyé : jeudi 19 novembre 2015 10:06 À : pw_forum@pwscf.org Objet : [Pw_forum] AFM calculation Dear all, I have some questions about the AFM calculations. In the examples QE gave, they use NiO with one plane of Ni spin up, with the other spin down. However, in my case, I calculate the slab model, and I just chose two atoms on the surface spin up and another two atoms on the surface spin down while there are still some atoms in the second and third layer in the up spin. So, I am not sure if this kind of random specification is reasonable or meaningful. Or, should we specify the up spin and down spin in different plane? Thank you in advance. Best regards, Yuanqing Wang ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] AFM calculation
Dear all, I have some questions about the AFM calculations. In the examples QE gave, they use NiO with one plane of Ni spin up, with the other spin down. However, in my case, I calculate the slab model, and I just chose two atoms on the surface spin up and another two atoms on the surface spin down while there are still some atoms in the second and third layer in the up spin. So, I am not sure if this kind of random specification is reasonable or meaningful. Or, should we specify the up spin and down spin in different plane? Thank you in advance. Best regards, Yuanqing Wang ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
