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DOS calculation

DOS calculation for Si

Input files

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
Note
  1. Read IN.WG from previous SCF calculation. To copy OUT.WG from the SCF calculation of example Si SCF Calculation <Si_SCF_Calculation.html>_ to your current working drectory and rename IN.WG.
  2. You also need copy OUT.EIGEN and OUT.FERMI from the SCF calculation of example Si SCF Calculation <Si_SCF_Calculation.html>_ to your current working drectory.
  3. For large systems, you can first do a scf calculation with a small number of k points, then increase the number of k points for the NONSCF calculation. DOS calculation is performed with the output (OUT.WG and OUT.EIGEN) of NONSCF.
      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

Note

Si.SG15.PEB.UPF is the pseudopotential file.

Calculations

1.You can submit PWmat tasks in different ways:

   mpirun -np 4 PWmat | tee output
Note

Run the command directly


   #!/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
Note

Submit the task with a pbs script

  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

dos

Download

Si_DOS_Cal