目录

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
  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
  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

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