This thread is locked.Only browsing is available.
Top Page > Browsing
number of bands and number of k-points
Date: 2015/07/24 22:43
Name: khalid   <kimu206@gmail.com>

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
メンテ
Page: [1]

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

Hi,

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

<Band.kpath
1 0.1 0.2 0.3 0.1 0.2 0.3 Q Q
Band.kpath>

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

See
http://www.openmx-square.org/openmx_man3.7/node80.html

Regards,

TO
メンテ
Re: number of bands and number of k-points ( No.2 )
Date: 2015/08/08 23:36
Name: Khalid  <kimu206@gmail.com>

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

Khalid
メンテ

Page: [1]