 Re: whether we are calculating for bulk or nano ( No.1 ) |
- Date: 2011/07/08 19:12
- Name: wsajad <wsajad44@gmail.com>
- hi everyone
could u please tell me the difference between the calculations of bulk and nano using openmx 3.5
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| Re: whether we are calculating for bulk or nano ( No.2 ) |
- Date: 2011/07/10 01:10
- Name: T.Ozaki
- Hi,
For both the cases, OpenMX assumes the periodic boundary condition,
leading to that basically two calculations are equivalent to each other.
However, since only the gamma point is taken into account in the cluster
calculation, the most of calculations can be performed without introducing
complex numbers. This enables us to accelerate the cluster calculation by
developing a subroutine in which only real variables are used, which is one
of main differences between the bulk and cluster calculations.
Regards,
TO
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| Re: whether we are calculating for bulk or nano ( No.3 ) |
- Date: 2011/07/11 15:17
- Name: wsajad <wsajad44@gmail.com>
- thanks..
what i mean is that is there any difference in the input files ?
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| Re: whether we are calculating for bulk or nano ( No.4 ) |
- Date: 2011/07/11 21:22
- Name: T.Ozaki
- Hi,
By a keyword
scf.EigenvalueSolver cluster # cluster|band
one can change the solver to either "cluster" or "band".
Also, I would like to ask you to read the manual before
posting questions.
Regards,
TO
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whether we are calculating for bulk or nano