format of spin polarized LOCPOT
Posted: Fri Nov 22, 2013 2:45 am
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>
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>