Questions tagged [uspex]
Questions about or related to USPEX (Universal Structure Predictor: Evolutionary Xtallography).
3
questions
5
votes
0
answers
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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.
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8
votes
2
answers
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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:
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- 2,025
12
votes
1
answer
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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). ...
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