Dear WIEN2k users,
I hope to obtain the coefficients for eigenvectors in case of including
spin-orbit coupling,
and have read below comments.
# http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01780.html
# http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07304.html
In LAPW1, I checked that
Z(NV,NE) (or ZLOCAL) in wfpnt.F has the informations
and will be printed out like below. (with the option WFPRI)
RECIPROCAL LATTICE VECTORS
1.ENERGY 2.ENERGY 3.ENERGY 4.ENERGY 5.ENERGY
6.ENERGY ...
-2 0 0
0.275695 0.258192 0.000000 0.102118 -0.499471
-0.566221 ...
0 0 0
0.275695 -0.258192 0.000000 0.102118 -0.499471
0.566221 ...
-1 -1 -1
0.259429 0.000000 0.239793 -0.156834 0.421004
0.000000 ...
-1 -1 1
0.259429 0.000000 -0.239793 -0.156834 0.421004
0.000000 ...
i.e.,
Z(1,1) Z(1,2) Z(1,3) Z(1,4) ...
Z(2,1) Z(2,2) Z(2,3) Z(2,4) ...
Z(3,1) Z(3,2) Z(3,3) Z(3,4) ...
...
Q) I found the array "vect(@,#,spin)" in LAPWSO, and expect it replaces the
role of Z.
So I think that to get the coefficients, one should print it like
vect(1,1,1) vect(1,2,1) vect(1,3,1) vect(1,4,1) ...
vect(2,1,1) vect(2,2,1) vect(2,3,1) vect(2,4,1) ...
vect(3,1,1) vect(3,2,1) vect(3,3,1) vect(3,4,1) ...
...
Is the process OK..?
If not, is there any extra treatment for vect..?
Thank you for reading this mail.
Any comment will be very helpful for me.
Have a nice day!
Kyohn
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