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num.LUMO
Date: 2018/04/30 20:51
Name: Riemann   <riemann.derakhshan@gmail.com>

Dear OpenMX developers and users,

I need to plot the charge density corresponding to definite k-point and band number-probably a few bands higher that highest occupied band. So, I have a question regarding the "num.LUMO" switch. I'm wondering if num.LUMO consider the highest occupied band as a reference? I mean if I set it such as "num.LUMOs 5 # default=2", it will consider the state in which it is located 5 states above highest occupied state? if yes, How I can get the number of highest occupied state from OpenMX outputs?

Any help is highly appreciated.

Bests,
Riemann
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Re: num.LUMO ( No.1 )
Date: 2018/05/01 01:31
Name: Naoya Yamaguchi

Hi,

Assuming that the band index of highest occupied band is 10, if the keyword "num.LUMO" ("num.HOMO") is set to 2, the bands with the band index of 11-12 (9-10) are outputted.

Regards,
Naoya Yamaguchi
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Re: num.LUMO ( No.2 )
Date: 2018/05/01 02:20
Name: Riemann  <riemann.derakhshan@gmail.com>

Dear Naoya Yamaguchi,

Thank you so much for Your favor. I will be very thankful if you guide me how I can get the band index of the highest occupied band?

Bests,
Riemann
メンテ
Re: num.LUMO ( No.3 )
Date: 2018/05/01 06:32
Name: Chi-Cheng Lee  <cclee.physics@gmail.com>

Dear Riemann,

If I were you, I will run band structure calculation to get familiar with the band index at desired k points.

Cheers,
Chi-Cheng
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Re: num.LUMO ( No.4 )
Date: 2018/05/01 12:24
Name: Naoya Yamaguchi

Dear Riemann,

>If I were you, I will run band structure calculation to get familiar with the band index at desired k points.
I approve of his suggestion, and from the band dispersion you should find the relation of bands you want to draw to the highest occupied band in terms of energy.

Regards,
Naoya Yamaguchi
メンテ
Re: num.LUMO ( No.5 )
Date: 2018/05/01 12:47
Name: Riemann  <riemann.derakhshan@gmail.com>

Dear all,

Thank you so much for your help.

Bests,
Riemann
メンテ
Re: num.LUMO ( No.6 )
Date: 2018/05/01 16:43
Name: Riemann

Dear all,

I'm wondering if there any way to extract "ONLY" the charge density corresponding to definite k-point and definite band number? Because in the present way in which OpenMX provide, in order to get desired charge density you have to get more charge density corresponding to below(above) bands which really you may don't need them. For example, suppose in my case the highest occupied band index is 10 if I want the charge density corresponding the band index 15, I have to set the num.LUMO = 15 and then it will extract charge densities corresponding to band indexes = 11,12,13,14 as well that it needs more hard disk space to store them.

Bests,
Riemann
メンテ

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