K-POINTS

 

Myron Kapetanakis - 2019-07-19

Dear all,

Is it possible to perform ground state calculations on a K-point set other than the one generated by the ngridk or autokpt parameters? Can I somehow force ELK to use a user-generated KPOINTS.OUT file?

Best
Myron

 

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  Lars Nordström - 2019-07-20

  Dear Myron,

  please let us know why you want that and we might be able to help.

  Best wishes,
  Lars

   

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Myron Kapetanakis - 2019-07-20

Hi Lars,

Initially, I wanted to calculate the LSJ expectation values in different kpoints not included in the KPOINTS.OUT list, generated by the ngridk parameter. But then I realize I can shift the kpoint mesh, using the vkloff parameter, which I have set vkloff =0 0 0 before, in order to include the kpoints I want. For example the K' point of the hexagonal BZ.
So, my question is now more general. I am wondering if I can choose the k-point mesh by hand. In other DFT packages, VASP for example, you can perform a ground state calculation using a precalculated mesh. Is that possible in ELK?

Best,
Myron

 

 

https://sourceforge.net/p/elk/discussion/897820/thread/7293be5128/