Questions tagged [uspex]

The tag has no usage guidance.

Filter by
Sorted by
Tagged with
8
votes
2answers
94 views

Vacancy with USPEX

I am using USPEX code. I would like to create structures with vacancies. I defined in the file "INPUT.txt" vacancy as Vc, but it stopped and said: ...
12
votes
1answer
167 views

Finite temperature crystal structure prediction

Crystal structure prediction codes like USPEX, use DFT calculated values of energy ($0$ K) to study the phase space (or potential energy surface or internal energy surface, I'm confused which is it). ...