[Pw_forum] (Solved) Re: file reading error while using pp.x

[GAO Zhe]

I am sorry about previous e-mail. The problem was caused by mycareless~ I should set the parameterfilepp(1) as a file name instead of 1~


At 2011-04-26 11:47:44，"GAO Zhe" <flux_ray12 at 163.com> wrote:
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




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