Skip to content

leslie-zheng/Virtual-crystal-approximation-

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

3 Commits
 
 
 
 

Repository files navigation

Virtual-crystal-approximation-

this simple script is to give the combination of two different elements for alloy to calculate the harmonic dynamic properties in almabte

requirements: sencond order force constants for two different elements and put into current directory

for example: FORCE_CONSTANTS_2ND_Si and FORCE_CONSTANTS_2ND_Ge to generate FORCE_CONSTANTS_VCA

then apply phonopy to get what you want.

About

No description, website, or topics provided.

Resources

Stars

Watchers

Forks

Releases

No releases published

Packages

No packages published

Languages