 Re: Parameters for running large systems ( No.1 ) |
- Date: 2021/09/18 11:17
- Name: T. Ozaki
- Hi,
If the unit cell size is large enough, it would be better to set keywords as follows:
scf.EigenvalueSolver cluster
scf.Kgrid 1 1 1
In this case, the eigenvalue solver is switiched to that for a real matrix case,
which is faster than the counterpart of complex matrix case.
Regards,
TO
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| Re: Parameters for running large systems ( No.2 ) |
- Date: 2021/09/23 11:21
- Name: MChen
- Dear Prof. Ozaki,
Many thanks for your reply. The parameter sounds for cluster systems. Will this be working for the band structure calculations? Thank you very much.
Best regards,
MChen
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| Re: Parameters for running large systems ( No.3 ) |
- Date: 2021/09/23 20:36
- Name: T. Ozaki
- Hi,
The cluster routine works for the band calculation with the gamma point, where the periodic
boundary condition is properly considered.
Regards,
TO
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| Re: Parameters for running large systems ( No.4 ) |
- Date: 2022/02/28 14:09
- Name: Gurung
- Hello Professor Ozaki,
I calculated the band structure for the SrTiO3 using cluster and band as eigenvaluesolver for simple test. I found very different results when comparing the band structure resulting from these two methods. The band structure from the VASP was comparable with that one using band eigenvaluesolver.
I used all the parameter to be same for both cluster and band method. I was expecting minor differences but the shape of the band structure changes drastically along some k path and the energy difference between some of the bands was hugely reduced. What might be the possible source of such differences? Maybe for them to be same, I need to change the cutoff energy as suggested in the known problems in the openmx manual.
***Version used is openmx3.9***
Best regards
Gurung
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Parameters for running large systems