<div dir="ltr"><div>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.<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Nov 20, 2015 at 4:37 AM, Manal Abdelsalam <span dir="ltr"><<a href="mailto:manalab70@yahoo.com" target="_blank">manalab70@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="color:#000;background-color:#fff;font-family:HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif;font-size:16px"><div>Dear all,</div><div dir="ltr">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</div><div dir="ltr"><br></div>  ======================================================================<br>              =                                            =<br>              =     *** WanT *** Wannier Transport Code    =<br>              =        (<a href="http://www.wannier-transport.org" target="_blank">www.wannier-transport.org</a>)         =<br>              =      Ultra Soft Pseudopotential Implem.    =<br>              =                                            =<br>  ======================================================================<br><br><br>  Program <bands>  v. 2.4.0beta1  starts ...<br>  Date  7Nov2015 at 10:36:59<br><br>     Parallel run, # proc:   12<br><br>          BUILT :    Tue 19 May 2015 02:05:53 PM EEST<br>           HOST :    x86_64-unknown-linux-gnu<br>           ARCH :    x86_64<br>             CC :    mpicc<br>            CPP :    cpp<br>            F90 :    mpif90<br>            F77 :    mpif77<br><div dir="ltr">       DFLAGS :    -D__GFORTRAN -D__STD_F95 -D__FFTW3 -D__MPI -D__PARA  -D__SCALAPACK -w<br>       BLAS LIBS :    -lopenblas -lgfortran<br>       LAPACK LIBS :    -lopenblas -lgfortran<br>       FFT LIBS :    -lfftw3_mpi -lfftw3<br>      MASS LIBS :<br><br><br></div><div dir="ltr"><br></div><div dir="ltr"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from bands_input : error #         1<br>     Unable to read namelist INPUT<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...</div><div dir="ltr"><br></div><div dir="ltr">This is my input file:<br></div><div dir="ltr"><br></div><div dir="ltr">#!/bin/sh<br>#SBATCH --job-name=test<br>#SBATCH --nodes=1<br>#SBATCH --ntasks-per-node=12<br>#SBATCH --time=24:00:00<br><br>module load QuantumESPRESSO/5.0.2-goolf-1.4.10<br><br>####################################################################<br>export espresso_dir=$EBROOTQUANTUMESPRESSO<br>export outdir=temp<br>pseudo_dir=../../pseudo<br>####################################################################<br><br># self-consistent calculation<br>cat > <a href="http://GaN-zb.scf.in" target="_blank">GaN-zb.scf.in</a> << EOF<br> &control<br>    calculation = 'scf'<br>    restart_mode='from_scratch',<br>    prefix='GaN-zb',<br>    tstress = .true.<br>    tprnfor = .true.<br>    pseudo_dir = '$pseudo_dir/',   <br></div><div dir="ltr">    outdir='$outdir/'<br> /<br> &system    <br>    ibrav=  2, celldm(1)=8.503766949, nat=  2, ntyp= 2,<br>    ecutwfc = 80, <br> /<br> &electrons<br>    diagonalization='cg'<br>    mixing_mode = 'plain'<br>    mixing_beta = 0.7<br>    conv_thr =  1.0d-8<br> /<br>ATOMIC_SPECIES<br> Ga 69.723   Ga.pw-d-mt_fhi.UPF <br> N  14.00674 N.pw-mt_fhi.UPF<br>ATOMIC_POSITIONS<br> Ga 0.00 0.00 0.00 <br> N  0.25 0.25 0.25 <br>K_POINTS automatic<br>   8 8 8 0 0 0<br>EOF<br><br>mpirun pw.x -input <a href="http://GaN-zb.scf.in" target="_blank">GaN-zb.scf.in</a> -nk 4 > GaN-zb.scf.out</div><div dir="ltr"># band structure calculation along delta, sigma and lambda lines<br>    cat > <a href="http://GaN-zb.band.in" target="_blank">GaN-zb.band.in</a> << EOF<br>&control<br>    calculation = 'bands'<br>    prefix='GaN-zb',<br>    pseudo_dir = '$pseudo_dir/',<br>    outdir='$outdir/'<br>    verbosity='high',<br><br> /<br>&system<br>    ibrav=  2, celldm(1) =8.503766949, nat=  2, ntyp= 2,<br>    ecutwfc =80.0, nbnd = 18<br>/<br>&electrons<br>    diagonalization='cg'<br> /<br>ATOMIC_SPECIES<br> Ga 69.723   Ga.pw-d-mt_fhi.UPF <br> N  14.00674 N.pw-mt_fhi.UPF<br>ATOMIC_POSITIONS<br>Ga 0.00 0.00 0.00 <br>N  0.25 0.25 0.25 <br>K_POINTS {tpiba_b}<br> 6 <br>   0.50 1.00 0.0 400.0<br>   0.50 0.50 0.5 400.0<br>   0.00 0.00 0.0 400.0<br>   0.00 1.00 0.0 400.0<br>   0.50 1.00 0.0 400.0<br>   0.75 0.75 0.0 400.0<br>EOF<br>#    $ECHO "  running the band-structure calculation for GaN...\c"<br>mpirun pw.x  -input <a href="http://GaN-zb.band.in" target="_blank">GaN-zb.band.in</a> -nk 4 > GaN-zb.band.out<br><br>  cat > <a href="http://GaN-zb.bands.in" target="_blank">GaN-zb.bands.in</a> << EOF<br>&bands<br>    prefix='GaN-zb',<br>    outdir='$outdir'<br>    filband='GaN-zbband.dat',<br>/<br>EOF<br>#       $ECHO "  running the symmetry analysis for GaN bands...\c"<br>mpirun bands.x -input <a href="http://GaN-zb.bands.in" target="_blank">GaN-zb.bands.in</a> -nk 4 > GaN-zb.bands.out</div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">this is the first time <br></div><div dir="ltr">             *** WanT *** Wannier Transport Code    =<br>              =        (<a href="http://www.wannier-transport.org" target="_blank">www.wannier-transport.org</a>)         =<br>              =      Ultra Soft Pseudopotential Implem.    =<br>          <br></div><div dir="ltr">and I'm not using ultrasoft Pseudopotentias,</div><div dir="ltr"><br></div><div dir="ltr">I divided the job and discoverd that the error occured in the last line:</div><div dir="ltr">mpirun bands.x -input <a href="http://GaN-zb.bands.in" target="_blank">GaN-zb.bands.in</a> -nk 4 > GaN-zb.bands.out</div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">Any suggestions?</div><div dir="ltr"><br></div><div dir="ltr">Manal Abdes Salam</div><div dir="ltr">Assistant profesor<br></div><div dir="ltr">Tafila technical University-Jordan</div><div dir="ltr">Applied physics Department<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br> </div><div dir="ltr"><br><br></div><div dir="ltr"><br>                                                             1,1           Top<br><br><br></div><div dir="ltr"><br></div></div></div><br>_______________________________________________<br>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div></div></div></div>
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