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Version: 1.1

SCF calculation

SCF 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

Note
  1. atom.config file describles the cell box, atomic postitions, etc.
  2. 2 atoms per unit cell.
  3. LATTICE: the header of the lattice vector.
  4. POSITION: the header of the atomic positions.

etot.input

   1 4
   JOB = SCF
   IN.PSP1 = Si.SG15.PBE.UPF
   IN.ATOM = atom.config
   ECUT = 50
   MP_N123 = 9 9 9 0 0 0
Note
  1. The product of the two integers on the first line must equal to the number of GPU to run PWmat.
  2. ECUT is the plane wave cutoff energy of wavefunction (in Ryd, note: 1 Ryd = 13.6057 eV)
  3. MP_N123 is the Monkhorst-Pack grids to generate the reduced k-points, so no additional k-points file is required.

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. For SCF calculation, the main output is REPORT file, you can read total energy and calculation time from it.
   grep "E_tot(eV)" REPORT | tail -1
   > E_tot(eV)    = -.21456142286654E+03    -.3243E-05
   grep "total computation time" REPORT 
   > total computation time (sec)=   10.0428440570831

Download​

Si_SCF_Cal