Questions tagged [uspex]

Questions about or related to USPEX (Universal Structure Predictor: Evolutionary Xtallography).

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SCF calculations for new materials with unknown properties (e.g. charge, spin, magnetization) using Quantum Espresso

Performing SCF calculations for crystal structures using Quantum Espresso sometimes gives me this error. ...
Prashant Govindarajan's user avatar
8 votes
2 answers

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: ...
Binh Thien's user avatar
  • 2,025
12 votes
1 answer

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). ...
Hitanshu Sachania's user avatar