[Pw_forum] Calculating Projected density of states

[Somesh Kumar Bhattacharya]

Hi Dimpy,

Put the Emax value as real as mentioned in INPUT_PP. You have provided an
integer .

Regards,

Somesh

On Mon, Nov 2, 2009 at 7:51 PM, Dimpy Sharma <dimpy.sharma at tyndall.ie>wrote:

>  Hi QEs users,
> 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.
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from projwfc : error #      4324
>      reading inputpp namelist
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> my pdos input file is
>
> &inputpp
>   prefix = 'unoptimisedsilane',
>   outdir = '/sfiwork/dsharma/PDOSSilane/scfn/scfunopt'
>  degauss = 0.0,
>  Emin = -12.6653,
>  Emax = 12,
> ngauss = 0,
> DeltaE = 0.01,
> filpdos = 'pdosout',
>
>  and my script file is
>
> #!/bin/bash
> #PBS -N pdos
> #PBS -l nodes=4
> ##PBS -1 waltime=24:00:00
> #PBS -q walton
> #PBS -V
> ## #PATH of the parallel abinit executable
> export pw_path='/usr/local/espresso-4.0.5/bin'
>
> ### PATH to the mpirun binary:
> export mpirun_path='/opt/mpi/bin'
>
> export calc_name='pdos'
>
> ### go in the working directory:
> cd $PBS_O_WORKDIR
>
> ## Count the number of cpu requested
> NP=`wc -l $PBS_NODEFILE`
> echo $NP > $calc_name.txt
>
> $mpirun_path/mpirun -machinefile $PBS_NODEFILE -np $NP $pw_path/projwfc.x
> -npool1 < pdos > pdosout
>
> suggestions welcome.
>
> Thanks and regards
>
> Dimpy
>
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>


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