[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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