calcbulk

Calculates bulk modulus.
Syntax: calcbulk mins maxs ds runcommand
where mins and maxs are the minimum and maximum strains (e.g. 0.00 0.01)
ds is the step size (e.g. 0.005)
runcommand is the command to run the ab initio code (e.g. runstruct_vasp)


[email protected] Wed, Dec 6, 2023 12:55:16 PM