LORBIT=5 with spin-orbit interaction
Posted: Wed May 18, 2011 10:59 am
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.
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.