[Pw_forum] Error in reading the Pseudopotentials taken from QE site?

sonu kumar 1009ukumar at gmail.com
Wed Jun 2 11:08:07 CEST 2010


Dear QE users,

I have problem with running of programs with pseudopotentials taken from QE
site.
error is :
%%%%%%%%%
task #         0
     from readpp : error #        29
     file ./Si.pbe-rrkj.UPF not found
%%%%%%%%%%%

However, when i use the PP of the pseudo directory, the program runs with no
error.

e.g. I did scf  calculations of Si system., with PP Si.pbe-rrkj.UPF taken
from QE site,http://www.quantum-espresso.org/pseudo/1.3/html/Si.html

Input file is:
 &control
    calculation='scf',
    restart_mode='from_scratch',
    prefix='Si'
    pseudo_dir = './',
    outdir='./'
 /
 &system
    ibrav = 2, celldm(1) =10.20, nat=  2, ntyp= 1,
    ecutwfc = 18.0
 /
 &electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Si  28.086      Si.pbe-rrkj.UPF   #[ Si.pz-vbc.UPF- works fine (present in
"Pseudo")]
ATOMIC_POSITIONS
 Si 0.00 0.00 0.00
 Si 0.25 0.25 0.25
K_POINTS
  10
   0.1250000  0.1250000  0.1250000   1.00
   0.1250000  0.1250000  0.3750000   3.00
   0.1250000  0.1250000  0.6250000   3.00
   0.1250000  0.1250000  0.8750000   3.00
   0.1250000  0.3750000  0.3750000   3.00
   0.1250000  0.3750000  0.6250000   6.00
   0.1250000  0.3750000  0.8750000   6.00
   0.1250000  0.6250000  0.6250000   3.00
   0.3750000  0.3750000  0.3750000   1.00
   0.3750000  0.3750000  0.6250000   3.00

I don't know what could be the problem?

Can it be a problem with compilation of QE package? I did the tests in
"tests" to check the results with references therein, and they were ok with
the references.

With Regards,
Sonu
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