Dear QE developers and users: I used pp.x to show the charge density of my structure: TiC (100) surface with one layer of Ni. Of course, this model may not good enough, but, after pw.x running, pp.x gave an error and stopped. The error is: Calling punch_plot, plot_num = 0 Writing data to file edensity Reading data from file 1 %%%%%%%%%%%%%%%%%% from plot_io : error # 2 opening file 1 %%%%%%%%%%%%%%%%%% 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). The version of QE I am using is 4.3, this problem occurred both in Red Hat, Mandriva and Ubuntu system. My calculation script: #!/bin/sh
cat >TiC.scf.in <<EOF &control calculation = 'scf' , prefix = 'TiC_Ni' , pseudo_dir = '$PseudoDIR/' , outdir = '$TempDIR/' , disk_io = 'low' , / &system ibrav = 6 , celldm(1) = 8.17873408 , celldm(3) = 2.0 , nat = 14 , ntyp = 3 , ecutwfc = 25.52 , ecutrho = 255.2 , occupations = 'smearing' , smearing = 'mp' , degauss = 0.015 , / &electrons startingpot = 'atomic' , startingwfc = 'atomic+random' , diagonalization = 'david' , / ATOMIC_SPECIES Ti 47.900 Ti.pbe-sp-van_ak.UPF C 12.011 C.pbe-van_ak.UPF Ni 58.690 Ni.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS crystal Ti 0.00 0.00 0.00 Ti 0.50 0.50 0.00 Ti 0.50 0.00 0.25 Ti 0.00 0.50 0.25 Ti 0.00 0.00 0.50 Ti 0.50 0.50 0.50 C 0.50 0.00 0.00 C 0.00 0.50 0.00 C 0.00 0.00 0.25 C 0.50 0.50 0.25 C 0.00 0.50 0.50 C 0.50 0.00 0.50 Ni 0.00 0.00 0.75 Ni 0.50 0.50 0.75 K_POINTS automatic 5 5 1 0 0 0 EOF echo " SCF processing...\c" mpirun -n $1 pw.x -npool $2 <TiC.scf.in >TiC.scf.out echo "done" cat >TiC.pp.in <<EOF &inputpp prefix = 'TiC_Ni' , outdir = '$TempDIR/' , filplot = 'edensity' , plot_num = 0 , / &plot nfile = 1 , filepp(1) = 1 , iflag = 2 , output_format = 3 , fileout = 'TiC_Ni_cd.xsf' , e1(1)=0.0,e1(2)=1.0,e1(3)=0.0, e2(1)=0.0,e2(2)=0.0,e2(3)=1.0, x0(1)=0.5,x0(2)=0.0,x0(3)=0.0, nx=52,ny=52, / EOF echo " PP processing...\c" mpirun -n $1 pp.x -npool $2 <TiC.pp.in >TiC.pp.out echo "done" Is this problem cased by huge size of charge density file? How could I overcome this problem? Best Regards. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110426/17a7783d/attachment.htm