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版本：2024.05-cpu

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