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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

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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 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

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