Dear All,
I did the spin polarized (ISPIN=2) calculation for the band structure. I want to plot spinup and spindown bands separately. Would anyone please tell me the format of EIGENVAL file? Is the first half of this file for the spinup band information and last half of this file for the spindown band information? Is there any other special format for this file to store the spinup and spindown bands? I just want to separate them from this EIGENVAL file.
Thank you very much in advance.
Kind regards,
Kieran
Separating Spinup and Spindown bands
Moderators: Global Moderator, Moderator

 Newbie
 Posts: 7
 Joined: Mon May 13, 2019 8:07 am

 Global Moderator
 Posts: 123
 Joined: Mon Nov 04, 2019 12:44 pm
Re: Separating Spinup and Spindown bands
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 nonspipolarized (ISPIN=1):
Write: IB, Eigenvalue, Fermiweight)
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 nonspipolarized (ISPIN=1):
Write: IB, Eigenvalue, Fermiweight)

 Newbie
 Posts: 7
 Joined: Mon May 13, 2019 8:07 am
Re: Separating Spinup and Spindown bands
Dear Ferenc,
Thank you very much for the explanation.
Kind regards,
Kieran
Thank you very much for the explanation.
Kind regards,
Kieran