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<TITLE>Calculating Projected density of states</TITLE>
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<P><FONT SIZE=2>Hi QEs users,<BR>
I have tried to calculate projected density of states first by performing scf calculation, then nscf calculation and then Projected density of states, but I am getting the following error.<BR>
<BR>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>
task # 0<BR>
from projwfc : error # 4324<BR>
reading inputpp namelist<BR>
<BR>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>
<BR>
my pdos input file is<BR>
<BR>
&inputpp<BR>
prefix = 'unoptimisedsilane',<BR>
outdir = '/sfiwork/dsharma/PDOSSilane/scfn/scfunopt'<BR>
degauss = 0.0,<BR>
Emin = -12.6653,<BR>
Emax = 12,<BR>
ngauss = 0,<BR>
DeltaE = 0.01,<BR>
filpdos = 'pdosout',<BR>
<BR>
and my script file is<BR>
<BR>
#!/bin/bash<BR>
#PBS -N pdos<BR>
#PBS -l nodes=4<BR>
##PBS -1 waltime=24:00:00<BR>
#PBS -q walton<BR>
#PBS -V<BR>
<BR>
## #PATH of the parallel abinit executable<BR>
export pw_path='/usr/local/espresso-4.0.5/bin'<BR>
<BR>
### PATH to the mpirun binary:<BR>
export mpirun_path='/opt/mpi/bin'<BR>
<BR>
export calc_name='pdos'<BR>
<BR>
### go in the working directory:<BR>
cd $PBS_O_WORKDIR<BR>
<BR>
## Count the number of cpu requested<BR>
NP=`wc -l $PBS_NODEFILE`<BR>
echo $NP > $calc_name.txt<BR>
<BR>
$mpirun_path/mpirun -machinefile $PBS_NODEFILE -np $NP $pw_path/projwfc.x -npool1 < pdos > pdosout<BR>
<BR>
My scf output file is<BR>
<BR>
End of self-consistent calculation<BR>
<BR>
k = 0.0000 0.0000 0.0000 ( 6983 PWs) bands (ev):<BR>
<BR>
-12.6653 -9.5380 -7.2586 -6.0976 -5.0908 -3.8305 -0.6212 0.5917<BR>
0.8368 1.6400<BR>
<BR>
k = 0.2500 0.0000 0.0000 ( 6959 PWs) bands (ev):<BR>
<BR>
-12.1861 -9.7498 -6.9945 -6.2237 -5.5081 -5.1444 0.3355 1.0465<BR>
1.4373 1.9502<BR>
<BR>
k =-0.5000 0.0000 0.0000 ( 6966 PWs) bands (ev):<BR>
<BR>
-10.9343 -10.8970 -6.6489 -6.3817 -5.9690 -5.5686 0.3422 0.8657<BR>
1.1277 1.7350<BR>
<BR>
highest occupied, lowest unoccupied level (ev): -3.8305 -0.6212<BR>
<BR>
One more thing I want to ask, I have choosen the Emin and Emax value from the scf calculation, is this correct?<BR>
<BR>
<BR>
<BR>
<BR>
Suggestions welcome.<BR>
<BR>
Thanks and regards<BR>
<BR>
Dimpy<BR>
<BR>
<BR>
<BR>
</FONT>
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