[Pw_forum] error # 1 Unable to read namelist INPUT

[Manal Abdelsalam]

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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