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pydecs manual

pydecs manual

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Last edited by Takafumi Ogawa 4 days ago

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Pages

14

Example (Mg2Si)
hints
pydecs manual
How to set equilibrium conditions
inpydecs_defects.csv
inpydecs_dos.csv
inpydecs_gas_delG.csv
inpydecs_phases.csv
inpydecs.toml
pydecs checkEqPhases
pydecs convDOS VASP
pydecs convGasEne JANAF
pydecs EdefCorrect ExtFNV VASP

Main page

pydecs manual (Main page)
hints

Examples

How to set equilibrium conditions
Example (Mg2Si)

Input files

inpydecs.toml
inpydecs_defects.csv
inpydecs_dos.csv
inpydecs_gas_delG.csv
inpydecs_phases.csv

Support tools

pydecs-plot-densities
pydecs-convDOS-VASP
pydecs-checkEqPhases
pydecs-convGasEne-JANAF
pydecs-EdefCorrect-ExtFNV-VASP