<div dir="ltr"><div><br></div><div>I tried using "verbosity="high"" but it gives me results that I am unable to interpret .... Below is the way I executed it:<br><br>cat > <a href="http://scf.in">scf.in</a> << EOF<br>
&CONTROL<br> calculation='scf',<br> title='h-graphene',<br> restart_mode='from_scratch',<br> outdir='$OUT_DIR/',<br> prefix='graph',<br> verbosity='high'<br>
/<br> &SYSTEM<br> ibrav=0, celldm(1)=4.6487, nat=51, ntyp=2, ecutwfc=30.0, ecutrho=300.0, <br> nspin=2,degauss=0.005,starting_magnetization(1)=-0.9, <br> occupations='smearing', smearing='m-v'<br>
/<br>.<br>.<br>K_POINTS {automatic}<br> 3 3 1 0 0 0<br>CELL_PARAMETERS <br>...<br>...<br><br>EOF<br><br>mpirun -x ESPRESSO_TMPDIR -machinefile $PBS_NODEFILE -np $PBS_NP pw.x < <a href="http://scf.in">scf.in</a> > scf.out<br>
<br>cat > <a href="http://bandstruct.in">bandstruct.in</a> << EOF<br> &CONTROL<br> calculation='bands',<br> title=''h-graphene",<br> outdir='$OUT_DIR/',<br> prefix='graph',<br>
verbosity='high'<br> /<br> &SYSTEM<br> ibrav=0, celldm(1)=4.6487, nat=51, ntyp=2, ecutwfc=30.0, ecutrho=300.0, <br> nspin=2,starting_magnetization(1)=-0.9,occupations='tetrahedra',nbnd=120<br>
/<br>...<br>...<br>K_POINTS {automatic}<br> 3 3 1 0 0 0<br>CELL_PARAMETERS<br>...<br>...<br></div><div>EOF<br><br>mpirun -x ESPRESSO_TMPDIR -machinefile $PBS_NODEFILE -np $PBS_NP pw.x < <a href="http://bandstruct.in">bandstruct.in</a> > bandstruct.out<br>
<br>cat > <a href="http://h_graphene.bands.in">h_graphene.bands.in</a> << EOF<br> &inputpp <br> outdir='$OUT_DIR/',<br> prefix='graph'<br> filband='h-graphene.band.dat',<br>
spin_component=1,<br>! plot_2d=.true.<br> /<br>EOF<br><br>mpirun -x ESPRESSO_TMPDIR -machinefile $PBS_NODEFILE -np $PBS_NP bands.x < <a href="http://h_graphene.bands.in">h_graphene.bands.in</a> > h_graphene.bands.out<br>
<br></div><div>DONE<br><br></div><div>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.<br>
</div><div>bandstruct.out gives all populations to be zero. <br></div><div>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. <br><br>
</div><div>Thanks,<br><br></div><div>Partha<br></div><div><br><br></div></div><div class="gmail_extra"><br clear="all"><div><div dir="ltr"><div>Partha Pratim Pal<br></div><div>Postdoctoral Research Scholar<br></div><div>Seideman Group<br>
</div><div>Department of Chemistry<br></div><div>Northwestern University<br></div><div>Evanston, IL 60208<br></div><div>USA<br></div><br></div></div>
<br><br><div class="gmail_quote">On Wed, Dec 4, 2013 at 1:39 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="im">On Tue, 2013-12-03 at 15:56 -0600, Partha Pal wrote:<br>
<br>
> Is there a way I can get the band population in an output file ?<br>
<br>
</div>I think that if option verbosity='high' the code prints band populations<br>
<span class="HOEnZb"><font color="#888888"><br>
P.<br>
<br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
<br>
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