DOS calculation for Si

atom.config

        2
 LATTICE
      0.00000000     2.71535000     2.71535000
      2.71535000     0.00000000     2.71535000
      2.71535000     2.71535000     0.00000000
 POSITION
  14     0.00000000     0.00000000     0.00000000 0 0 0
  14     0.25000000     0.25000000     0.25000000 0 0 0

etot.input

   1 4
   JOB = DOS
   IN.PSP1 = Si.SG15.PBE.UPF
   IN.ATOM = atom.config
   ECUT = 50
   MP_N123 = 9 9 9 0 0 0
   IN.WG = T

      1 4
      JOB = NONSCF
      IN.PSP1 = Si.SG15.PBE.UPF
      IN.ATOM = atom.config
      Ecut = 50
      MP_N123 = 15 15 15 0 0 0
      IN.VR = T

To copy OUT.VR from the SCF calculation of example Si SCF Calculation <Si_SCF_Calculation.html>_ to your current working drectory and rename IN.VR.

      1  4
      JOB = DOS
      IN.PSP1 = Si.SG15.PBE.UPF
      IN.ATOM = atom.config
      Ecut = 50
      MP_N123 = 15 15 15 0 0 0
      IN.WG = T

To copy OUT.WG from the previous NONSCF calculation to your current working drectory and rename IN.WG.

Si.SG15.PBE.UPF

1. You can submit PWmat tasks in different ways:

   mpirun -np 4 PWmat | tee output

   #!/bin/bash
   #PBS -N SCF
   #PBS -l nodes=1:ppn=4
   #PBS -q batch
   #PBS -l walltime=100:00:00
 
   ulimit -s unlimited
   cd $PBS_O_WORKDIR
 
   mpirun -np 4 PWmat | tee output

1. The DOS data can be found in DOS.totalspin file, you can plot itW with origin or gnuplot. We provide a Python script to plot DOS.totalspin.

   plot_DOS.py

Si_DOS_Cal