Hi Dimpy,<br><br>Put the Emax value as real as mentioned in INPUT_PP. You have provided an integer .<br><br>Regards,<br><br>Somesh<br><br><div class="gmail_quote">On Mon, Nov 2, 2009 at 7:51 PM, Dimpy Sharma <span dir="ltr"><<a href="mailto:dimpy.sharma@tyndall.ie">dimpy.sharma@tyndall.ie</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">






<div>


<p><font size="2"><div><div></div><div class="h5">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>
## #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></div></div><div class="im">
suggestions welcome.<br>
<br>
Thanks and regards<br>
<br>
Dimpy<br>
</div></font>
</p>

</div>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Somesh Kr. Bhattacharya<br>Post Doctoral Fellow<br>Room No. 263,<br>Leonardo Building,<br>The Abdus Salam International Centre for Theoretical Physics<br>Strada Costiera, 11<br>
I-34014 Trieste<br>Italy<br>Phone: +39-040-2240399<br><a href="http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/">http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/</a><br>