Questions tagged [cell-optimization]
For questions regarding optimizations of unit cell dimensions.
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When should "vc-relax" be performed over "relax" calculations in Quantum ESPRESSO?
I'm new to Quantum ESPRESSO and I have read that there are several scenarios when relax calculations are preferred over vc-relax calculations, for example in maintaining vacuum while modelling surface....
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Cu FCC vc-relax method error
Reference: Density Functional Theory: A Practical Introduction, David Sholl, Janice A. Steckel, Chapter 2, Page No. 48
Section 2.2 The fcc Cu calculations in Fig. 2.3 used a cubic supercell
with 4 Cu ...
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How to get rotation matrix elements from root integer notation?
For example, I am reading a paper, where they put one layer on top of another, and in order to minimize the lattice mismatch, they transform unit cells of both layers.
They report it in a root integer ...
