pwmat:demo:scf
SCF calculation
SCF calculation for Si
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
Note 1. atom.config file describles the cell box, atomic postitions, etc. 2. 2 atoms per unit cell. 3. LATTICE: the header of the lattice vector. 4. POSITION: the header of the atomic positions. :::
etot.input
1 4 JOB = SCF IN.PSP1 = Si.SG15.PBE.UPF IN.ATOM = atom.config ECUT = 50 MP_N123 = 9 9 9 0 0 0
Note 1. The product of the two integers on the first line must equal to the number of GPU to run PWmat. 2. ECUT is the plane wave cutoff energy of wavefunction (in Ryd, note: 1 Ryd = 13.6057 eV) 3. MP_N123 is the Monkhorst-Pack grids to generate the reduced k-points, so no additional k-points file is required. :::
Si.SG15.PBE.UPF
tip Note Si.SG15.PEB.UPF is the pseudopotential file.
Calculations
1.You can submit PWmat tasks in different ways:
mpirun -np 4 PWmat | tee output
:::tip 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 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) = -.21456142286654E+03 -.3243E-05
grep "total computation time" REPORT > total computation time (sec)= 10.0428440570831
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pwmat/demo/scf.txt · 最后更改: 2024/02/04 12:08 由 127.0.0.1
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