[Pw_forum] wrong path to the pseudo folder

[Axel Kohlmeyer]

On Thu, 8 Jan 2009, Jonas Baltrusaitis wrote:

jonas,

JB> After reading the manual carefully I failed to find a cause for this 
JB> error. I specified pseudo_dir and an erro is:

JB>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
JB>      from readpp : error #         1
JB>      file /home/jbaltrus/espresso/pseudo/O.pz-rrkjus.UPF not found
JB>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

JB> My input echo script points to the non-existent pseudo folder in 
JB> $HOME folder, however it's not there
JB> 
JB> Cannot match namelist object name ÿÿ/share/apps/espresso-4.0.4/pseudoÿÿ,
JB> 
JB> Cannot match namelist object name ÿÿ/home/jbaltrus/atom-lsdaÿÿ

these two lines are suspicious. obviously the namelist parser
could not parse the two strings. please check whether the single
quotation marks are proper ASCII characters. particularly when
transferring files from windows machines or but also when using
"smart" editors that use non-ASCII compatible encodings, bad 
things can happen.

the code falls back to pseudo_dir="$HOME/espresso/pseudo" if pseudo_dir 
is not set. see Modules/read_namelists.f90 for details.

cheers,
   axel.


JB> 
JB> 
JB>  &control
JB>     calculation='scf',
JB>     pseudo_dir=ÿÿ/share/apps/espresso-4.0.4/pseudoÿÿ,
JB>     outdir=ÿÿ/home/jbaltrus/atom-lsdaÿÿ
JB>  /
JB>  &system
JB>    ibrav=1,
JB>    celldm(1)=10.0,
JB>    nat=1,
JB>    ntyp=1,
JB>    nbnd=6,
JB>    ecutwfc=25.0,
JB>    ecutrho=200.0,
JB>    occupations='from_input',
JB>    nspin=2
JB>  /
JB>  &electrons
JB>    mixing_beta=0.25,
JB>  /
JB> ATOMIC_SPECIES
JB> O     15.99994   O.pz-rrkjus.UPF
JB> ATOMIC_POSITIONS
JB> O   0.000000000   0.000000000   0.000000000
JB> K_POINTS {gamma}
JB> OCCUPATIONS
JB> 1.0 1.0000000000 1.0000000000 1.0000000000 0.0 0.0
JB> 1.0 0.3333333333 0.3333333333 0.3333333333 0.0 0.0
JB> 
JB> Jonas Baltrusaitis
JB> University of Iowa
JB> 
JB> 
JB> 
JB>       
JB> _______________________________________________
JB> Pw_forum mailing list
JB> Pw_forum at pwscf.org
JB> http://www.democritos.it/mailman/listinfo/pw_forum
JB> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.