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3:25 AM
5
Q: Is it okay to take a cubic Monkhorst-Pack k-mesh for a non-cubic supercell in a DFT calculation?

Hitanshu SachaniaAssume that the numbers of k-points in each direction are sufficient. Example - Lengths of lattice vectors: 2 2 4 Required k-mesh: 9 9 5 Would a 9 9 9 k-mesh work? Will it affect the calculation in any way? Intuitively, I would think it wouldn't affect the calculation because 9 in the 3rd lattice...

 
 
16 hours later…
7:55 PM
4
Q: Is there a possibility to change the initial crystal system during full geometric relaxation?

Achintha IhalageOne of the challenges of modelling completely new material using DFT is the selection of initial geometry. Usually, an experimental structure (cif) which appears to be similar to the new material in question is selected intuitively (correct me if I'm wrong) and several such selections are made to...

 

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