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<TITLE>Problem in 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 folowing error.<BR>
<BR>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>
from davcio : error # 10<BR>
error while reading from file<BR>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>
<BR>
my pdos input file is<BR>
<BR>
&inputpp<BR>
prefix = 'unoptimisedsilane'<BR>
outdir = '/sfiwork/dsharma/PDOSSilane/scf/scfunopt'<BR>
degauss = 0,<BR>
Emin = -14.6313,<BR>
Emax = 0.8754,<BR>
ngauss = 0,<BR>
DeltaE = 0.01,<BR>
filpdos = 'pdosout',<BR>
/end<BR>
<BR>
<BR>
and my script file is<BR>
<BR>
#!/bin/bash<BR>
#PBS -N pdos<BR>
#PBS -l nodes=16<BR>
##PBS -1 waltime=90:00:00<BR>
#PBS -q big500<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>
Suggestions welcome.<BR>
<BR>
Thanks and regards<BR>
<BR>
Dimpy<BR>
<BR>
<BR>
<BR>
</FONT>
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