Separating Spin-up and Spin-down bands

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KieranSong
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Separating Spin-up and Spin-down bands

#1 Post by KieranSong » Sun Sep 12, 2021 8:48 am

Dear All,

I did the spin polarized (ISPIN=2) calculation for the band structure. I want to plot spin-up and spin-down bands separately. Would anyone please tell me the format of EIGENVAL file? Is the first half of this file for the spin-up band information and last half of this file for the spin-down band information? Is there any other special format for this file to store the spin-up and spin-down bands? I just want to separate them from this EIGENVAL file.

Thank you very much in advance.

Kind regards,

Kieran

ferenc_karsai
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Re: Separating Spin-up and Spin-down bands

#2 Post by ferenc_karsai » Mon Sep 13, 2021 7:13 am

Here is the format of the EIGENVALUE file explained, I hope it's written in an understandable way:

Write: Number of atoms, number of atoms, NBLOCK*KBLOCK, ISPIN
Write: AOMEGA, ANORM(1), ANORM(2), ANORM(3), POTIM*10^-15
Write: TEMP
Write: 'CAR'
Write: Your system name
Write: Number of electrons, number of k points, number of bands

FOR IK=1, number of k points
Write: Empty line
Write: Coordinate 1 of k point, coordinate 2 of k point, coordinate 3 of k point, weight of k point
FOR IB=1, number of bands
IF spinpolarized (ISPIN=2):
Write: IB, Eigenvalue spin 1, Eigenvalue spin 2, Fermiweight spin 1, Fermiweight spin 2
(IF non-spipolarized (ISPIN=1):
Write: IB, Eigenvalue, Fermiweight)

KieranSong
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Re: Separating Spin-up and Spin-down bands

#3 Post by KieranSong » Wed Sep 15, 2021 5:10 am

Dear Ferenc,

Thank you very much for the explanation.

Kind regards,

Kieran

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