[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100602/e55b0fec/attachment.html>
More information about the users
mailing list