search

SSCHAcode / python-sscha

The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).
GNU General Public License v3.0
55 stars 21 forks source link

Automatic Bulk Modulus calculation #16

Open mesonepigreco opened 4 years ago

mesonepigreco commented 4 years ago

Implement a way to compute automatically the bulk modulus for the variable cell relaxation, if a calculator is provided, by using finite-differences of pressure at two volumes.

mesonepigreco commented 2 years ago

This is not so urgent