[Computational Sciences]Basic Calculation Using PHASE0

Pubblicato il: 02 ottobre 2022
sul canale di: 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
▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬
Hello there 🤓🤓🤓
I am Zohan Syah Fatomi

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 ... 👨‍🎓
▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬

Pls help us support this channel
👉Subscribe: https://bit.ly/2Db1J0O😊

Semoga bisa bermanfaat
▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬▬

In questa pagina del sito puoi guardare il video online [Computational Sciences]Basic Calculation Using PHASE0 della durata di ore minuti seconda in buona qualità , che l'utente ha caricato Zohan Syah Fatomi 02 ottobre 2022, condividi il link con amici e conoscenti, su youtube questo video è già stato visto 166 volte e gli è piaciuto 3 spettatori. Buona visione!