Non-collinear spin calculations with LORBIT 2 or 12
Posted: Tue Mar 26, 2019 5:29 pm
Dear all,
Hope you all are having an excellent week!
I am running non-collinear calculations with LORBIT=2 or 12 to get the projections with the phase factor.
My PROCAR file looks like this:
I am wondering why I only get one projection block with the phase. Shouldn't I get one for each spin channel (Sx, Sy, Sz)?
I dug through the vasp code and in sphpro.F I found the following lines:
I'm confused when it says "we just sum over up and down for the non colinear case" cause we have multiple directions of spin channels.
Please let me know if I am going about this all wrong.
Thanks in advance!
Best,
Uthpala
Hope you all are having an excellent week!
I am running non-collinear calculations with LORBIT=2 or 12 to get the projections with the phase factor.
My PROCAR file looks like this:
Code: Select all
PROCAR lm decomposed + phase
# of k-points: 160 # of bands: 50 # of ions: 5
k-point 1 : 0.00000000 0.00000000 0.00000000 weight = 0.00625000
band 1 # energy -29.05755049 # occ. 1.00000000
ion s py pz px dxy dyz dz2 dxz x2-y2 tot
1 0.972 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.972
2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
tot 0.974 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.974
1 0.963 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.963
2 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
3 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
tot 0.964 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.964
1 -0.032 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.032
2 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
3 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000
4 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000
5 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000
tot -0.032 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.032
1 0.131 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.131
2 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
3 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
4 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
tot 0.131 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.131
ion s py pz px dxy dyz dz2 dxz dx2-y2
1 -1.326 -0.418 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.933
2 -0.022 -0.007 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.001
3 -0.027 -0.009 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001
4 -0.027 -0.009 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001
5 -0.027 -0.009 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001
charge 1.936 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.936
I dug through the vasp code and in sphpro.F I found the following lines:
Code: Select all
IF (LORBIT==2) THEN
IF (WDES%LNONCOLLINEAR) THEN
! the phase factor is only qualitative, we just sum over up and down
! for the non collinear case
PHAS(:,NI,NK,WDES%NB_LOW+(NB-1)*WDES%NB_PAR,1)= &
CSUM_PHASE(:,1)*SQRT(ABS(CSUM_ABS(:,1)))/ABS(CSUM_PHASE(:,1))+ &
CSUM_PHASE(:,2)*SQRT(ABS(CSUM_ABS(:,2)))/ABS(CSUM_PHASE(:,2))
ELSE
PHAS(:,NI,NK,WDES%NB_LOW+(NB-1)*WDES%NB_PAR,1:WDES%ISPIN)=CSUM_PHASE(:,1:WDES%ISPIN)* &
SQRT(ABS(CSUM_ABS(:,1:WDES%ISPIN)))/ABS(CSUM_PHASE(:,1:WDES%ISPIN))
ENDIF
ENDIF
Please let me know if I am going about this all wrong.
Thanks in advance!
Best,
Uthpala