[Pw_forum] band population / smearing parameter

[Partha Pal]

I tried using "verbosity="high"" but it gives me results that I am unable
to interpret .... Below is the way I executed it:

cat > scf.in << EOF
 &CONTROL
   calculation='scf',
   title='h-graphene',
   restart_mode='from_scratch',
   outdir='$OUT_DIR/',
   prefix='graph',
   verbosity='high'
 /
 &SYSTEM
    ibrav=0, celldm(1)=4.6487, nat=51, ntyp=2, ecutwfc=30.0, ecutrho=300.0,
    nspin=2,degauss=0.005,starting_magnetization(1)=-0.9,
    occupations='smearing', smearing='m-v'
 /
.
.
K_POINTS {automatic}
 3 3 1 0 0 0
CELL_PARAMETERS
...
...

EOF

mpirun -x ESPRESSO_TMPDIR -machinefile  $PBS_NODEFILE -np $PBS_NP pw.x <
scf.in > scf.out

cat > bandstruct.in << EOF
 &CONTROL
   calculation='bands',
   title=''h-graphene",
   outdir='$OUT_DIR/',
   prefix='graph',
   verbosity='high'
 /
 &SYSTEM
    ibrav=0, celldm(1)=4.6487, nat=51, ntyp=2, ecutwfc=30.0, ecutrho=300.0,
    nspin=2,starting_magnetization(1)=-0.9,occupations='tetrahedra',nbnd=120
/
...
...
K_POINTS {automatic}
 3 3 1 0 0 0
CELL_PARAMETERS
...
...
EOF

mpirun -x ESPRESSO_TMPDIR -machinefile  $PBS_NODEFILE -np $PBS_NP pw.x <
bandstruct.in > bandstruct.out

cat > h_graphene.bands.in << EOF
 &inputpp
    outdir='$OUT_DIR/',
    prefix='graph'
    filband='h-graphene.band.dat',
    spin_component=1,
!    plot_2d=.true.
 /
EOF

mpirun -x ESPRESSO_TMPDIR -machinefile  $PBS_NODEFILE -np $PBS_NP bands.x <
h_graphene.bands.in > h_graphene.bands.out

DONE

scf.out gives me some band populations which I am unable to interpret
because they seem to be the same as "wk" (which I assume is the weighting
factors) from the input k-points.
bandstruct.out gives all populations to be zero.
I am attaching SOME PARTS of both the output files and I will be happy to
read any document which might have the answer I am looking for.

Thanks,

Partha



Partha Pratim Pal
Postdoctoral Research Scholar
Seideman Group
Department of Chemistry
Northwestern University
Evanston, IL 60208
USA



On Wed, Dec 4, 2013 at 1:39 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it>wrote:

> On Tue, 2013-12-03 at 15:56 -0600, Partha Pal wrote:
>
> >  Is there a way I can get the band population in an output file ?
>
> I think that if option verbosity='high' the code prints band populations
>
> P.
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20131209/4ccdc293/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: scf.out
Type: application/octet-stream
Size: 23534 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20131209/4ccdc293/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: bandstruct.out
Type: application/octet-stream
Size: 18991 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20131209/4ccdc293/attachment-0001.obj>