[Pw_forum] can't read wavefunction and coords

Gabriele Sclauzero sclauzer at sissa.it
Wed Apr 29 08:38:47 CEST 2009

Dear Jonas,

    I feel like I'm solving bash programming issues, than QE ones...


Jonas Baltrusaitis wrote:
> Gabriele,
> I am almost there. I appreciate you helping me I added coordinates, read nicely.
> However when calculating DOS in produces empty dos2 and pdos output files with no error
> and doesn't generate fildos at all. I suspect it has problems reading guess

You cannot blame dos.x if you don't let it even try to do something... ;-)

Here you defined how to execute pw.x, ph.x, ... but dos.x and projwfc.x are missing!

# how to run executables
$ECHO "  running pw.x     as: $PW_COMMAND"
$ECHO "  running ph.x     as: $PH_COMMAND"
$ECHO "  running phcg.x   as: $PHCG_COMMAND"
$ECHO "  running dynmat.x as: $DYNMAT_COMMAND"

Then in your script the lines

$DOS_COMMAND < sih4.dos2.in > sih4.dos2.out

$PROJWFC_COMMAND < sih4.pdos.in > sih4.pdos.out

and actually the output from these two lines is exactly an empty file... so everything is 
fine with bash and QE (unless someone will prove the contrary).




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| Gabriele Sclauzero, PhD Student                  |
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