tool
- extract_strain.BM_EOS(rV, a, b)[source]
Birch-Murnaghan equation of state
- Parameters
rV (float) – V/V0
a (float) – B0V0
b (float) – B’0
- Returns
strain energy per mixing atom
- Return type
float
- extract_strain.get_info(outcar, subdirname)[source]
A function to read OUTCAR
- Parameters
outcar (string) – path to OUTCAR
subdirname (string) – name of directory
- Returns
data in OUTCAR
- Return type
dictionary
Note
The fitting equations in the tool script can be manually modified by user