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版本:1.0

HSE Relaxation calculation

HSE Relaxation 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 0.01000000 0.00000000 0.00000000 1 1 1
31 0.00000000 0.50000000 0.50000000 1 1 1
31 0.50000000 0.00000000 0.50000000 1 1 1
31 0.50000000 0.50000000 0.00000000 1 1 1
33 0.25000000 0.25000000 0.25000000 1 1 1
33 0.75000000 0.75000000 0.25000000 1 1 1
33 0.75000000 0.25000000 0.75000000 1 1 1
33 0.25000000 0.75000000 0.75000000 1 1 1

etot.input

   4 1
JOB = RELAX
IN.PSP1 = Ga.SG15.PBE.UPF
IN.PSP2 = As.SG15.PBE.UPF
IN.ATOM = atom.config
RELAX_DETAIL = 1 100 0.03
Ecut = 60
Ecut2 = 240
MP_N123 = 3 3 3 0 0 0
XCFUNCTIONAL = HSE

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

提示

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 RELAXATION calculation, files to watch during relaxations.

RELAXSTEPS: concisely reports about the atomic relaxation steps. A typical RELAXSTEPS file looks like:

   HSE  -1  CORR E= -0.7770750113988E+04 Av_F= 0.16E+00 M_F= 0.64E+00 dE=.8E-05 dRho=.3E-04 SCF=32 dL=0.23-309 p*F= 0.00E+00 p*F0= 0.00E+00 Fch= 0.00E+00
It= -1 TRIAL E= -0.7770750113988E+04 Av_F= 0.16E+00 M_F= 0.64E+00 dE=.2E-05 dRho=.2E-03 SCF= 4 dL=0.15E-01 p*F= 0.78E-01 p*F0= 0.79E-01 Fch= 0.14E-01
It= 0 TRIAL E= -0.7770766077993E+04 Av_F= 0.27E-01 M_F= 0.89E-01 dE=.1E-03 dRho=.1E-02 SCF= 7 dL=-.59E-01 p*F=-0.91E-01 p*F0=-0.78E+00 Fch= 0.97E+00
It= 1 CORR E= -0.7770766465024E+04 Av_F= 0.23E-01 M_F= 0.64E-01 dE=.1E-03 dRho=.6E-03 SCF= 6 dL=-.67E-01 p*F=-0.98E-02 p*F0=-0.78E+00 Fch= 0.97E+00
It= 2 CORR E= -0.7770767180235E+04 Av_F= 0.23E-01 M_F= 0.63E-01 dE=.4E-04 dRho=.1E-02 SCF= 3 dL=-.68E-01 p*F= 0.13E-01 p*F0=-0.78E+00 Fch= 0.10E+01
...
HSE 17 CORR E= -0.7770771670159E+04 Av_F= 0.90E-02 M_F= 0.24E-01 dE=.4E-05 dRho=.7E-05 SCF=12 dL=0.86E-02 p*F= 0.17E-01 p*F0=-0.64E-01 Fch= 0.93E-01
HSE 18 *END E= -0.7770771670159E+04 Av_F= 0.90E-02 M_F= 0.24E-01 dE=.4E-05 dRho=.7E-05 SCF=12 dL=0.86E-02 p*F= 0.17E-01 p*F0=-0.64E-01 Fch= 0.93E-01

REPORT: more detailed information about every electronic and ionic step

  1. Other important files.

final.config: holds the structure of the last ionic step, the structural result (also very important for restarting a relaxation)

MOVEMENT: holds the structures of every ionic step during relaxations.