[Pw_forum] file reading error while using pp.x
GAO Zhe
flux_ray12 at 163.com
Tue Apr 26 05:47:44 CEST 2011
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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