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 <[email protected]> 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 > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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