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Questions tagged [cell-optimization]

For questions regarding optimizations of unit cell dimensions.

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13 votes
1 answer
7k views

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
  • 4,506
9 votes
2 answers
3k views

Pressure applied DFT calculations in Quantum ESPRESSO

I am trying to perform the pressure-induced DFT calculations in Quantum ESPRESSO. For this, I have calculated the lattice constant of the cubic structure by vc-relax...
UJM's user avatar
  • 2,621
8 votes
3 answers
920 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
6 votes
1 answer
219 views

How can I perform a cell shape relaxation in a specified direction using VASP?

According to VASP manual, the ISIF tag determines whether the stress tensor is calculated and which ionic degrees of freedom are varied. Suppose that I want to relax the cell shape in specific ...
Jaafar Mehrez's user avatar
5 votes
1 answer
255 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