Non-collinear DOS
Posted: Mon Dec 08, 2008 7:06 am
I conducted a noncollinear calculation to see some magnetic properties depending on the direction of the magnetic moments. Conditions are as follows:
LNONCOLLINEAR = T
ISPIN = 2
MAGMOM properly set.
LORBIT = default (not set in INCAR)
And I got corresponding DOSCAR file, where three strange point found I.
1. DOSCAR contains only one DOS and IDOS in the first paragraph. It seems not like ISPIN=2 case, which shows two DOS and two IDOS lines.
2. 12 colums in atomic DOS (you know, the next paragrah followed by the first paragrah in DOSCAR. I hope you know what I'm saying...) I don't know what these columns stand for.
(eg. sx, sy, sz, px, py, pz, dx, dy, dz, tx, ty, tz)
3. I checked some columns has both positive and negative DOS value. I want to know what it means.
Thanks~
<span class='smallblacktext'>[ Edited ]</span>
LNONCOLLINEAR = T
ISPIN = 2
MAGMOM properly set.
LORBIT = default (not set in INCAR)
And I got corresponding DOSCAR file, where three strange point found I.
1. DOSCAR contains only one DOS and IDOS in the first paragraph. It seems not like ISPIN=2 case, which shows two DOS and two IDOS lines.
2. 12 colums in atomic DOS (you know, the next paragrah followed by the first paragrah in DOSCAR. I hope you know what I'm saying...) I don't know what these columns stand for.
(eg. sx, sy, sz, px, py, pz, dx, dy, dz, tx, ty, tz)
3. I checked some columns has both positive and negative DOS value. I want to know what it means.
Thanks~
<span class='smallblacktext'>[ Edited ]</span>