[Pw_forum] wrong path to the pseudo folder
Jonas Baltrusaitis
jasius_1 at yahoo.com
Fri Jan 9 01:21:40 CET 2009
After reading the manual carefully I failed to find a cause for this error. I specified pseudo_dir and an erro is:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from readpp : error # 1
file /home/jbaltrus/espresso/pseudo/O.pz-rrkjus.UPF not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
My input echo script points to the non-existent pseudo folder in $HOME folder, however it's not there
Cannot match namelist object name ’/share/apps/espresso-4.0.4/pseudo’,
Cannot match namelist object name ’/home/jbaltrus/atom-lsda’
&control
calculation='scf',
pseudo_dir=’/share/apps/espresso-4.0.4/pseudo’,
outdir=’/home/jbaltrus/atom-lsda’
/
&system
ibrav=1,
celldm(1)=10.0,
nat=1,
ntyp=1,
nbnd=6,
ecutwfc=25.0,
ecutrho=200.0,
occupations='from_input',
nspin=2
/
&electrons
mixing_beta=0.25,
/
ATOMIC_SPECIES
O 15.99994 O.pz-rrkjus.UPF
ATOMIC_POSITIONS
O 0.000000000 0.000000000 0.000000000
K_POINTS {gamma}
OCCUPATIONS
1.0 1.0000000000 1.0000000000 1.0000000000 0.0 0.0
1.0 0.3333333333 0.3333333333 0.3333333333 0.0 0.0
Jonas Baltrusaitis
University of Iowa
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