<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1447987381567_8281">Dear all,</div><div dir="ltr" id="yui_3_16_0_1_1447987381567_8605">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 id="yui_3_16_0_1_1447987381567_11123" dir="ltr"><br></div> ======================================================================<br class="" id="yui_3_16_0_1_1447987381567_11511"> = =<br class="" id="yui_3_16_0_1_1447987381567_11513"> = *** WanT *** Wannier Transport Code =<br class="" id="yui_3_16_0_1_1447987381567_11515"> = (www.wannier-transport.org) =<br class="" id="yui_3_16_0_1_1447987381567_11517"> = Ultra Soft Pseudopotential Implem. =<br class="" id="yui_3_16_0_1_1447987381567_11519"> = =<br class="" id="yui_3_16_0_1_1447987381567_11521"> ======================================================================<br class="" id="yui_3_16_0_1_1447987381567_11523"><br class="" id="yui_3_16_0_1_1447987381567_11525"><br class="" id="yui_3_16_0_1_1447987381567_11527"> Program <bands> v. 2.4.0beta1 starts ...<br class="" id="yui_3_16_0_1_1447987381567_11529"> Date 7Nov2015 at 10:36:59<br class="" id="yui_3_16_0_1_1447987381567_11531"><br class="" id="yui_3_16_0_1_1447987381567_11533"> Parallel run, # proc: 12<br class="" id="yui_3_16_0_1_1447987381567_11535"><br class="" id="yui_3_16_0_1_1447987381567_11537"> BUILT : Tue 19 May 2015 02:05:53 PM EEST<br class="" id="yui_3_16_0_1_1447987381567_11539"> HOST : x86_64-unknown-linux-gnu<br class="" id="yui_3_16_0_1_1447987381567_11541"> ARCH : x86_64<br class="" id="yui_3_16_0_1_1447987381567_11543"> CC : mpicc<br class="" id="yui_3_16_0_1_1447987381567_11545"> CPP : cpp<br class="" id="yui_3_16_0_1_1447987381567_11547"> F90 : mpif90<br class="" id="yui_3_16_0_1_1447987381567_11549"> F77 : mpif77<br class="" id="yui_3_16_0_1_1447987381567_11551"><div id="yui_3_16_0_1_1447987381567_11556" dir="ltr"> DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK -w<br class="" id="yui_3_16_0_1_1447987381567_11719"> BLAS LIBS : -lopenblas -lgfortran<br class="" id="yui_3_16_0_1_1447987381567_11721"> LAPACK LIBS : -lopenblas -lgfortran<br class="" id="yui_3_16_0_1_1447987381567_11723"> FFT LIBS : -lfftw3_mpi -lfftw3<br class="" id="yui_3_16_0_1_1447987381567_11725"> MASS LIBS :<br class="" id="yui_3_16_0_1_1447987381567_11727"><br class="" id="yui_3_16_0_1_1447987381567_11729"><br></div><div id="yui_3_16_0_1_1447987381567_11491" dir="ltr"><br></div><div id="yui_3_16_0_1_1447987381567_11124" dir="ltr"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="" id="yui_3_16_0_1_1447987381567_11291"> from bands_input : error # 1<br class="" id="yui_3_16_0_1_1447987381567_11293"> Unable to read namelist INPUT<br class="" id="yui_3_16_0_1_1447987381567_11295"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="" id="yui_3_16_0_1_1447987381567_11297"><br class="" id="yui_3_16_0_1_1447987381567_11299"> stopping ...</div><div id="yui_3_16_0_1_1447987381567_12063" dir="ltr"><br></div><div id="yui_3_16_0_1_1447987381567_12195" dir="ltr">This is my input file:<br></div><div id="yui_3_16_0_1_1447987381567_15071" dir="ltr"><br></div><div id="yui_3_16_0_1_1447987381567_12244" dir="ltr">#!/bin/sh<br class="" id="yui_3_16_0_1_1447987381567_12197">#SBATCH --job-name=test<br class="" id="yui_3_16_0_1_1447987381567_12199">#SBATCH --nodes=1<br class="" id="yui_3_16_0_1_1447987381567_12201">#SBATCH --ntasks-per-node=12<br class="" id="yui_3_16_0_1_1447987381567_12203">#SBATCH --time=24:00:00<br class="" id="yui_3_16_0_1_1447987381567_12205"><br class="" id="yui_3_16_0_1_1447987381567_12207">module load QuantumESPRESSO/5.0.2-goolf-1.4.10<br class="" id="yui_3_16_0_1_1447987381567_12209"><br class="" id="yui_3_16_0_1_1447987381567_12211">####################################################################<br class="" id="yui_3_16_0_1_1447987381567_12213">export espresso_dir=$EBROOTQUANTUMESPRESSO<br class="" id="yui_3_16_0_1_1447987381567_12215">export outdir=temp<br class="" id="yui_3_16_0_1_1447987381567_12217">pseudo_dir=../../pseudo<br class="" id="yui_3_16_0_1_1447987381567_12219">####################################################################<br class="" id="yui_3_16_0_1_1447987381567_12221"><br class="" id="yui_3_16_0_1_1447987381567_12223"># self-consistent calculation<br class="" id="yui_3_16_0_1_1447987381567_12225">cat > GaN-zb.scf.in << EOF<br class="" id="yui_3_16_0_1_1447987381567_12227"> &control<br class="" id="yui_3_16_0_1_1447987381567_12229"> calculation = 'scf'<br class="" id="yui_3_16_0_1_1447987381567_12231"> restart_mode='from_scratch',<br class="" id="yui_3_16_0_1_1447987381567_12233"> prefix='GaN-zb',<br class="" id="yui_3_16_0_1_1447987381567_12235"> tstress = .true.<br class="" id="yui_3_16_0_1_1447987381567_12237"> tprnfor = .true.<br class="" id="yui_3_16_0_1_1447987381567_12239"> pseudo_dir = '$pseudo_dir/', <br></div><div id="yui_3_16_0_1_1447987381567_15246" dir="ltr"> outdir='$outdir/'<br class="" id="yui_3_16_0_1_1447987381567_12408"> /<br class="" id="yui_3_16_0_1_1447987381567_12410"> &system <br class="" id="yui_3_16_0_1_1447987381567_12412"> ibrav= 2, celldm(1)=8.503766949, nat= 2, ntyp= 2,<br class="" id="yui_3_16_0_1_1447987381567_12414"> ecutwfc = 80, <br class="" id="yui_3_16_0_1_1447987381567_12416"> /<br class="" id="yui_3_16_0_1_1447987381567_12418"> &electrons<br class="" id="yui_3_16_0_1_1447987381567_12420"> diagonalization='cg'<br class="" id="yui_3_16_0_1_1447987381567_12422"> mixing_mode = 'plain'<br class="" id="yui_3_16_0_1_1447987381567_12424"> mixing_beta = 0.7<br class="" id="yui_3_16_0_1_1447987381567_12426"> conv_thr = 1.0d-8<br class="" id="yui_3_16_0_1_1447987381567_12428"> /<br class="" id="yui_3_16_0_1_1447987381567_12430">ATOMIC_SPECIES<br class="" id="yui_3_16_0_1_1447987381567_12432"> Ga 69.723 Ga.pw-d-mt_fhi.UPF <br class="" id="yui_3_16_0_1_1447987381567_12434"> N 14.00674 N.pw-mt_fhi.UPF<br class="" id="yui_3_16_0_1_1447987381567_12436">ATOMIC_POSITIONS<br class="" id="yui_3_16_0_1_1447987381567_12438"> Ga 0.00 0.00 0.00 <br class="" id="yui_3_16_0_1_1447987381567_12440"> N 0.25 0.25 0.25 <br class="" id="yui_3_16_0_1_1447987381567_12442">K_POINTS automatic<br class="" id="yui_3_16_0_1_1447987381567_12444"> 8 8 8 0 0 0<br class="" id="yui_3_16_0_1_1447987381567_12446">EOF<br class="" id="yui_3_16_0_1_1447987381567_12448"><br class="" id="yui_3_16_0_1_1447987381567_12450">mpirun pw.x -input GaN-zb.scf.in -nk 4 > GaN-zb.scf.out</div><div id="yui_3_16_0_1_1447987381567_15415" dir="ltr"># band structure calculation along delta, sigma and lambda lines<br class="" id="yui_3_16_0_1_1447987381567_12622"> cat > GaN-zb.band.in << EOF<br class="" id="yui_3_16_0_1_1447987381567_12624">&control<br class="" id="yui_3_16_0_1_1447987381567_12626"> calculation = 'bands'<br class="" id="yui_3_16_0_1_1447987381567_12628"> prefix='GaN-zb',<br class="" id="yui_3_16_0_1_1447987381567_12630"> pseudo_dir = '$pseudo_dir/',<br class="" id="yui_3_16_0_1_1447987381567_12632"> outdir='$outdir/'<br class="" id="yui_3_16_0_1_1447987381567_12634"> verbosity='high',<br class="" id="yui_3_16_0_1_1447987381567_12636"><br class="" id="yui_3_16_0_1_1447987381567_12638"> /<br class="" id="yui_3_16_0_1_1447987381567_12640">&system<br class="" id="yui_3_16_0_1_1447987381567_12642"> ibrav= 2, celldm(1) =8.503766949, nat= 2, ntyp= 2,<br class="" id="yui_3_16_0_1_1447987381567_12644"> ecutwfc =80.0, nbnd = 18<br class="" id="yui_3_16_0_1_1447987381567_12646">/<br class="" id="yui_3_16_0_1_1447987381567_12648">&electrons<br class="" id="yui_3_16_0_1_1447987381567_12650"> diagonalization='cg'<br class="" id="yui_3_16_0_1_1447987381567_12652"> /<br class="" id="yui_3_16_0_1_1447987381567_12654">ATOMIC_SPECIES<br class="" id="yui_3_16_0_1_1447987381567_12656"> Ga 69.723 Ga.pw-d-mt_fhi.UPF <br class="" id="yui_3_16_0_1_1447987381567_12658"> N 14.00674 N.pw-mt_fhi.UPF<br class="" id="yui_3_16_0_1_1447987381567_12660">ATOMIC_POSITIONS<br class="" id="yui_3_16_0_1_1447987381567_12662">Ga 0.00 0.00 0.00 <br class="" id="yui_3_16_0_1_1447987381567_12664">N 0.25 0.25 0.25 <br class="" id="yui_3_16_0_1_1447987381567_12838">K_POINTS {tpiba_b}<br class="" id="yui_3_16_0_1_1447987381567_12840"> 6 <br class="" id="yui_3_16_0_1_1447987381567_12842"> 0.50 1.00 0.0 400.0<br class="" id="yui_3_16_0_1_1447987381567_12844"> 0.50 0.50 0.5 400.0<br class="" id="yui_3_16_0_1_1447987381567_12846"> 0.00 0.00 0.0 400.0<br class="" id="yui_3_16_0_1_1447987381567_12848"> 0.00 1.00 0.0 400.0<br class="" id="yui_3_16_0_1_1447987381567_12850"> 0.50 1.00 0.0 400.0<br class="" id="yui_3_16_0_1_1447987381567_12852"> 0.75 0.75 0.0 400.0<br class="" id="yui_3_16_0_1_1447987381567_12854">EOF<br class="" id="yui_3_16_0_1_1447987381567_12856"># $ECHO " running the band-structure calculation for GaN...\c"<br class="" id="yui_3_16_0_1_1447987381567_12858">mpirun pw.x -input GaN-zb.band.in -nk 4 > GaN-zb.band.out<br class="" id="yui_3_16_0_1_1447987381567_12860"><br class="" id="yui_3_16_0_1_1447987381567_12862"> cat > GaN-zb.bands.in << EOF<br class="" id="yui_3_16_0_1_1447987381567_12864">&bands<br class="" id="yui_3_16_0_1_1447987381567_12866"> prefix='GaN-zb',<br class="" id="yui_3_16_0_1_1447987381567_12868"> outdir='$outdir'<br class="" id="yui_3_16_0_1_1447987381567_12870"> filband='GaN-zbband.dat',<br class="" id="yui_3_16_0_1_1447987381567_12872">/<br class="" id="yui_3_16_0_1_1447987381567_12874">EOF<br class="" id="yui_3_16_0_1_1447987381567_12876"># $ECHO " running the symmetry analysis for GaN bands...\c"<br class="" id="yui_3_16_0_1_1447987381567_12878">mpirun bands.x -input GaN-zb.bands.in -nk 4 > GaN-zb.bands.out</div><div id="yui_3_16_0_1_1447987381567_13902" dir="ltr"><br></div><div id="yui_3_16_0_1_1447987381567_13922" dir="ltr"><br></div><div id="yui_3_16_0_1_1447987381567_13923" dir="ltr">this is the first time <br></div><div id="yui_3_16_0_1_1447987381567_15416" dir="ltr"> *** WanT *** Wannier Transport Code =<br class="" id="yui_3_16_0_1_1447987381567_14069"> = (www.wannier-transport.org) =<br class="" id="yui_3_16_0_1_1447987381567_14071"> = Ultra Soft Pseudopotential Implem. =<br class="" id="yui_3_16_0_1_1447987381567_14073"> <br></div><div id="yui_3_16_0_1_1447987381567_14076" dir="ltr">and I'm not using ultrasoft Pseudopotentias,</div><div id="yui_3_16_0_1_1447987381567_14370" dir="ltr"><br></div><div id="yui_3_16_0_1_1447987381567_14394" dir="ltr">I divided the job and discoverd that the error occured in the last line:</div><div id="yui_3_16_0_1_1447987381567_14395" dir="ltr">mpirun bands.x -input GaN-zb.bands.in -nk 4 > GaN-zb.bands.out</div><div id="yui_3_16_0_1_1447987381567_14396" dir="ltr"><br></div><div id="yui_3_16_0_1_1447987381567_14397" dir="ltr"><br></div><div id="yui_3_16_0_1_1447987381567_14398" dir="ltr">Any suggestions?</div><div id="yui_3_16_0_1_1447987381567_14400" dir="ltr"><br></div><div id="yui_3_16_0_1_1447987381567_14399" dir="ltr">Manal Abdes Salam</div><div id="yui_3_16_0_1_1447987381567_14689" dir="ltr">Assistant profesor<br></div><div id="yui_3_16_0_1_1447987381567_14543" dir="ltr">Tafila technical University-Jordan</div><div id="yui_3_16_0_1_1447987381567_14545" dir="ltr">Applied physics Department<br></div><div id="yui_3_16_0_1_1447987381567_14368" dir="ltr"><br></div><div id="yui_3_16_0_1_1447987381567_14702" dir="ltr"><br></div><div id="yui_3_16_0_1_1447987381567_15567" dir="ltr"><br></div><div id="yui_3_16_0_1_1447987381567_15568" dir="ltr"><br> </div><div id="yui_3_16_0_1_1447987381567_12619" dir="ltr"><br class="" id="yui_3_16_0_1_1447987381567_12452"><br class="" id="yui_3_16_0_1_1447987381567_12454"></div><div id="yui_3_16_0_1_1447987381567_12274" dir="ltr"><br class="" id="yui_3_16_0_1_1447987381567_12241"> 1,1 Top<br class="" id="yui_3_16_0_1_1447987381567_12243"><br class="" id="yui_3_16_0_1_1447987381567_11301"><br></div><div id="yui_3_16_0_1_1447987381567_11098" dir="ltr"><br></div></div></body></html>