[Pw_forum] error # 1 Unable to read namelist INPUT

[Paolo Giannozzi]

If I remember correctly, there is a problem (apparently not yet solved)
when WanT is installed together with QE: the link to the "bands.x"
executable of QE is overwritten with a link pointing to a different
"bands.x" executable of WanT.

Paolo

On Fri, Nov 20, 2015 at 4:37 AM, Manal Abdelsalam <manalab70 at yahoo.com>
wrote:

> 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 Salam
> Assistant profesor
> Tafila technical University-Jordan
> Applied physics Department
>
>
>
>
>
>
>
>                                                              1,1
> Top
>
>
>
>
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>



-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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