Hi guys,
I have seen this question showing up in the forum several years ago but there was never any answer to it:
Suppose I have a spin-polarized calculation. Then the LOCPOT file has two potential blocks. What is their format? First block spin_up+xc+ionic (if LVTOT=.TRUE.) and second block spin_down+xc+ionic? Or is it more something like first block spin_up+spin_down+ionic+xc and second block spin_up-spin_down? Or something else?
Thanks!
<span class='smallblacktext'>[ Edited ]</span>
format of spin polarized LOCPOT
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alpha
format of spin polarized LOCPOT
Last edited by alpha on Fri Nov 22, 2013 2:45 am, edited 1 time in total.
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elhmo
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format of spin polarized LOCPOT
Hi!
I am not sure about this file since have never used it but I also work with spin polarized systems and as far as I know they are usually written as separate spins, i.e. spin_up and spin_dwn in all other files such as DOSCAR or bands in OUTCAR. So I would consider your first option as the more logical one.
I am not sure about this file since have never used it but I also work with spin polarized systems and as far as I know they are usually written as separate spins, i.e. spin_up and spin_dwn in all other files such as DOSCAR or bands in OUTCAR. So I would consider your first option as the more logical one.
Last edited by elhmo on Wed Nov 27, 2013 2:22 pm, edited 1 time in total.
Elham