[Pw_forum] Calculating Projected density of states

[Dimpy Sharma]

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

My scf output file is

   End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6983 PWs)   bands (ev):

   -12.6653  -9.5380  -7.2586  -6.0976  -5.0908  -3.8305  -0.6212   0.5917
     0.8368   1.6400

          k = 0.2500 0.0000 0.0000 (  6959 PWs)   bands (ev):

   -12.1861  -9.7498  -6.9945  -6.2237  -5.5081  -5.1444   0.3355   1.0465
     1.4373   1.9502

          k =-0.5000 0.0000 0.0000 (  6966 PWs)   bands (ev):

   -10.9343 -10.8970  -6.6489  -6.3817  -5.9690  -5.5686   0.3422   0.8657
     1.1277   1.7350

     highest occupied, lowest unoccupied level (ev):    -3.8305   -0.6212

One more thing I want to ask, I have choosen the Emin and Emax value from the scf calculation, is this correct?




Suggestions welcome.

Thanks and regards

Dimpy



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