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, |
| via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511 |
| skype: gurlonotturno |
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