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Version: 1.1

HSE SCF calculation

HSE SCF calculation for GaAs

Input files

atom.config

    8
LATTICE
5.65315000 0.00000000 0.00000000
0.00000000 5.65315000 0.00000000
0.00000000 0.00000000 5.65315000
POSITION
31 0.00000000 0.00000000 0.00000000 0 0 0
31 0.00000000 0.50000000 0.50000000 0 0 0
31 0.50000000 0.00000000 0.50000000 0 0 0
31 0.50000000 0.50000000 0.00000000 0 0 0
33 0.25000000 0.25000000 0.25000000 0 0 0
33 0.75000000 0.75000000 0.25000000 0 0 0
33 0.75000000 0.25000000 0.75000000 0 0 0
33 0.25000000 0.75000000 0.75000000 0 0 0
Note
  1. atom.config file describles the cell box, atomic postitions, etc.
  2. 8 atoms per unit cell.
  3. LATTICE: the header of the lattice vector.
  4. POSITION: the header of the atomic positions.

etot.input

   4 1
JOB = SCF
IN.PSP1 = Ga.SG15.PBE.UPF
IN.PSP2 = As.SG15.PBE.UPF
IN.ATOM = atom.config
MP_N123 = 4 4 4 0 0 0
XCFUNCTIONAL = HSE
Note
  1. The product of the two integers on the first line must equal to the number of GPU to run PWmat.
  2. MP_N123 is the Monkhorst-Pack grids to generate the reduced k-points, so no additional k-points file is required.
  3. XCFUNCTONAL is used to control the exchange-correlation functinal, default value is PBE. If XCFUNCTIONAL = HSE, PWmat will do HSE calculation.

As.SG15.PBE.UPF, Ga.SG15.PBE.UPF

Note

As.SG15.PEB.UPF and Ga.SG15.PBE.UPF are the pseudopotential files.

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 HSE 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) = -.77693865319460E+04 -.2797E-04
   grep "total computation time" REPORT
> total computation time (sec)= 140.374799013138