pwmat:demo:hsescf
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
- atom.config file describles the cell box, atomic postitions, etc.
- 8 atoms per unit cell.
- LATTICE: the header of the lattice vector.
- 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
- The product of the two integers on the first line must equal to the number of GPU to run PWmat.
- MP_N123 is the Monkhorst-Pack grids to generate the reduced k-points, so no additional k-points file is required.
- 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
- 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
- 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
pwmat/demo/hsescf.txt · 最后更改: 2024/02/04 16:59 由 pengge
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