目录

HSE bandsctructure calculation

HSE bandstructure calculation for AsGa

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 

   4 1
   JOB = NONSCF
   IN.PSP1 = Ga.SG15.PBE.UPF
   IN.PSP2 = As.SG15.PBE.UPF
   IN.ATOM = atom.config
   XCFUNCTIONAL = HSE
   IN.VR = T
   IN.KPT = T
  1. Read IN.VR from previous SCF calculation. To copy OUT.VR, OUT.FERMI and OUT.HSEWR* from the HSE SCF calculation of example GaAs HSE SCF calculation to your current working drectory and rename IN.VR.
  2. IN.KPT is the k-points file which PWmat will use for band structure calculation, one can use “split_kp.x” utility to get it. You should prepare an input file for “split_kp.x”, which can be named “gen.kpt”:
      BAND                    # COMMENT line
  10                      # number of k-points between X and R
  0.500  0.000  0.000  X  # reciprocal coordinates; label 'X' for X point
  0.500  0.500  0.500  R
  10
  0.500  0.500  0.500  R
  0.500  0.500  0.000  M
  10
  0.500  0.500  0.000  M
  0.000  0.000  0.000  G
  10
  0.000  0.000  0.000  G
  0.500  0.500  0.500  R
      split_kp.x gen.kpt

After running “`split_kp.x gen.kpt`”, it will generate “`IN.KPT`” and “`HIGH_SYMMETRY_POINT`” (high-symmetry points information) files.

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

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

Submit the task with a pbs script

  1. After NONSCF calculation, you can run “plot_band_structure.x” to obtain band structure in your current working directory. Then it will generate the following files: bandstructure.eps, bandstructure.png, bandstructure.pdf and bandstructure_1.txt (the data file of band structure), which can be used to plot band by origin or gnuplot. Note, for “spin=2”, another data file bandstructure_2.txt will be generated.
   plot_band_structure.x

band