Dear QE developers and users:<br>I used pp.x to show the charge density of my structure: TiC (100) surface with one layer of Ni.<br>Of course, this model may not good enough, but, after pw.x running, pp.x gave an error and stopped.<br>The error is:<br><font color="#ff0000">Calling punch_plot, plot_num = 0<br>Writing data to file edensity<br>Reading data from file 1<br>%%%%%%%%%%%%%%%%%%<br>from plot_io : error # 2<br>opening file 1<br>%%%%%%%%%%%%%%%%%%</font><br>I also calculated for TiC cell without vacuum slab, every thing went right in this case. The difference is that the charge density file we obtained from filplot = '' in surface case was much larger (3.0MiB) than the one in cell case (smaller than 500KiB).<br>The version of QE I am using is 4.3, this problem occurred both in Red Hat, Mandriva and Ubuntu system.<br>My calculation script:<br><font color="#0000ff">#!/bin/sh<br><br>cat >TiC.scf.in <<EOF<br>&control<br> calculation = 'scf' ,<br> prefix = 'TiC_Ni' ,<br> pseudo_dir = '$PseudoDIR/' ,<br> outdir = '$TempDIR/' ,<br> disk_io = 'low' ,<br>/<br>&system<br> ibrav = 6 ,<br> celldm(1) = 8.17873408 ,<br> celldm(3) = 2.0 ,<br> nat = 14 ,<br> ntyp = 3 ,<br> ecutwfc = 25.52 ,<br> ecutrho = 255.2 ,<br> occupations = 'smearing' ,<br> smearing = 'mp' ,<br> degauss = 0.015 ,<br>/<br>&electrons<br> startingpot = 'atomic' ,<br> startingwfc = 'atomic+random' ,<br> diagonalization = 'david' ,<br>/<br>ATOMIC_SPECIES<br> Ti 47.900 Ti.pbe-sp-van_ak.UPF<br> C 12.011 C.pbe-van_ak.UPF<br> Ni 58.690 Ni.pbe-nd-rrkjus.UPF<br>ATOMIC_POSITIONS crystal<br> Ti 0.00 0.00 0.00<br> Ti 0.50 0.50 0.00<br> Ti 0.50 0.00 0.25<br> Ti 0.00 0.50 0.25<br> Ti 0.00 0.00 0.50<br> Ti 0.50 0.50 0.50<br> C 0.50 0.00 0.00<br> C 0.00 0.50 0.00<br> C 0.00 0.00 0.25<br> C 0.50 0.50 0.25<br> C 0.00 0.50 0.50<br> C 0.50 0.00 0.50<br> Ni 0.00 0.00 0.75<br> Ni 0.50 0.50 0.75<br>K_POINTS automatic<br>5 5 1 0 0 0<br>EOF<br>echo " SCF processing...\c"<br>mpirun -n $1 pw.x -npool $2 <TiC.scf.in >TiC.scf.out<br>echo "done"<br><br>cat >TiC.pp.in <<EOF<br>&inputpp<br> prefix = 'TiC_Ni' ,<br> outdir = '$TempDIR/' ,<br> filplot = 'edensity' ,<br> plot_num = 0 ,<br>/<br>&plot<br> nfile = 1 ,<br> filepp(1) = 1 ,<br> iflag = 2 ,<br> output_format = 3 ,<br> fileout = 'TiC_Ni_cd.xsf' ,<br> e1(1)=0.0,e1(2)=1.0,e1(3)=0.0,<br> e2(1)=0.0,e2(2)=0.0,e2(3)=1.0,<br> x0(1)=0.5,x0(2)=0.0,x0(3)=0.0,<br> nx=52,ny=52,<br>/<br>EOF<br>echo " PP processing...\c"<br>mpirun -n $1 pp.x -npool $2 <TiC.pp.in >TiC.pp.out<br>echo "done"</font><br>Is this problem cased by huge size of charge density file? How could I overcome this problem?<br>Best Regards.<br>
<br><br><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>
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