[Pw_forum] can't read wavefunction and coords

[Gabriele Sclauzero]

Jonas Baltrusaitis wrote:
> OK, this time I have a tricky one. Fixed bash issues (my mistake). Now my fil.dos and
> all PDOS files have only one line:
> 
> #  E (eV)   dos(E)     Int dos(E)
> 
> Seems like it all starts with .dos2. file which is not complete, either. No crash error is produced

Are you sure of your choice of Emin, Emax? What is the highest KS eigenvalue you obtained 
from pw.x?

You should have a look a the output produced at the intermediate steps. It is not wise to 
do everything blindly and simply hope that at the end you will get the correct result...


GS

> # DOS calculation for sih4
> cat > sih4.dos.in << EOF
>  &control
>     calculation='nscf'
>     prefix='sih4',
>     pseudo_dir = '$PSEUDO_DIR/',
>     outdir='$TMP_DIR/'
>     /
>  &system
>     ibrav=2, celldm(1) =12.0, nat=5, ntyp= 2,
>     ecutwfc =16.0
>  /
>   &electrons
>     mixing_mode='plain'
>     mixing_beta = 0.7,
>     conv_thr =  1.0d-8
>  /
> ATOMIC_SPECIES
>  Si 28.086 Si.vbc.UPF
>   H  1.008  H.vbc.UPF
> K_POINTS {automatic}
>  12 12 12 0 0 0
> EOF
> 
> cat atpos.tmp >> sih4.dos.in
> 
> cat > sih4.dos2.in << EOF
>  &inputpp
>     outdir='$TMP_DIR/'
>     prefix='sih4'
>     fildos='sih4.dos',
>     Emin=5.0, Emax=25.0, DeltaE=0.1,
>     ngauss=1, degauss=0.02
>  /
> EOF
> 
> $ECHO "  running DOS calculation for sih4...\c"
> $PW_COMMAND < sih4.dos.in > sih4.dos.out
> $DOS_COMMAND < sih4.dos2.in > sih4.dos2.out
> $ECHO " done"
> 
> cat > sih4.pdos.in << EOF
>  &inputpp
>     outdir='$TMP_DIR/'
>     prefix='sih4'
>     Emin=5.0, Emax=25.0, DeltaE=0.1,
>     ngauss=1, degauss=0.02
>  /
> EOF
> $ECHO "  running PDOS calculation for Ni...\c"
> $PROJWFC_COMMAND < sih4.pdos.in > sih4.pdos.out
> $ECHO " done"
> 
> $ECHO
> $ECHO "$EXAMPLE_DIR: done"
> 
> 
> 
>       
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> 

-- 


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| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
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