When using LORBIT=5 to porject the wavefunction onto the Ylm of each site with
spin-orbit interaction included, there will be 4 PROOUT files in output (PROOUT.1-4).
The PROOUT.1-2 are correct, but there are lots of NaN in PROOUT3-4:
...............
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
NaN NaN NaN NaN NaN NaN
.............
Probably this is due to the zero value of CSUM_PHASE in the denominator in
subroutine SPHPRO:
IF (LORBIT==5) THEN
CSUM_PHASE=CSUM_PHASE* &
SQRT(ABS(CSUM_ABS))/ABS(CSUM_PHASE)
Also there seems to have bugs in calculating CSUM_PHASE, since it's value
is always zero.
LORBIT=5 with spin-orbit interaction
Moderators: Global Moderator, Moderator
-
jeng
- Newbie
- Posts: 2
- Joined: Wed Mar 04, 2009 11:20 am
LORBIT=5 with spin-orbit interaction
Last edited by jeng on Wed May 18, 2011 10:59 am, edited 1 time in total.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
LORBIT=5 with spin-orbit interaction
which code version do you use?
Last edited by admin on Mon May 23, 2011 7:33 pm, edited 1 time in total.
-
jeng
- Newbie
- Posts: 2
- Joined: Wed Mar 04, 2009 11:20 am
LORBIT=5 with spin-orbit interaction
It is vasp5.2.11
Last edited by jeng on Wed Jul 13, 2011 9:35 am, edited 1 time in total.