[Computational Sciences]Basic Calculation Using PHASE0

Published: 02 October 2022
on channel: Zohan Syah Fatomi

166

Calculating Crystal System using PHASE0

1. Preparing input files SCF or Self Consistent Field Calculation:
filenames.data : declaration of files that we need to calculate
input.data : cyrstal system, accuracy configuration, control calculation etc.
pseudopotential.pp : density functional theory or approximate the potential of the atoms.
Each atoms has a their pseudopotential.

Silicon : silicon pseudopotential
Silicon Carbide : silicon and carbon pseudopotential

2. Execute phase:
mpirun -np 2 phase

3. Check the progress of your calculation:
cat jobstatus.data : job status in your calculation.
cat output000
cat nfefn.data : total energy
cat continue.data : continue 2 (convergence)
nfchgt.data : it is needed for the bandstructure and density of states
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I am a Postgraduate Student of Physics at Universitas Gadjah Mada. I have a great interest in Mathematics, Physics, Codes (Python), Numerical Method and Universe. Sometimes Writing a Book too ... 👨‍🎓
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