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number of bands and number of k-points
Date: 2015/07/24 22:43
Name: khalid   <>

Dear Researchers,

For some application, I need to specify the number of bands to be calculated in the band structure (for example I need 250 or 500 bands for my geometry.). Also, I need to know whether the unoccupied bands are calculated correctly ?

At the same time I would like to specify the k-points for band calculation. In the Band.kpath we can specify the number of points, but not the points. Is it possible in openmx?

Thank you
Khalid Ibne Masood
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Re: number of bands and number of k-points ( No.1 )
Date: 2015/08/06 10:49
Name: T. Ozaki


It is possible to specify a specific k-point using Band.kpath as

1 0.1 0.2 0.3 0.1 0.2 0.3 Q Q

It is also possible to get eiegenvalues and eigenvectors at a specific
k-point using MO.fileout and MO.kpoint



Re: number of bands and number of k-points ( No.2 )
Date: 2015/08/08 23:36
Name: Khalid  <>

Dear Sir,
Thank you very much for your kind reply.


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