Questions tagged [cell-optimization]

For questions regarding optimizations of unit cell dimensions.

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12 votes
1 answer
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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....
Anoop A Nair's user avatar
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8 votes
3 answers
762 views

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 ...
147875's user avatar
  • 663
4 votes
1 answer
190 views

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 ...
Vladislav Gladkikh's user avatar