Hi,
No, the vect-arrays in lapwso are the coefficients in the basis of the
scalar-relativistic orbitals. That's probably not what you want.
From lapwso.def you can see that the unit 42 (41) are the
case..vectorso files. They are written in
kptout.F
Check for unformatted writes to ms or mfile like:
write(mfile)(kt(1,i),kt(2,i),kt(3,i),i=1,nv(is)+nnrlo)
(K-vectors)
or
write(ms)j,en(j) (eigenvalues)
or
write(ms)(vt(i),i=1,nv(isi)+nnrlo) rearranged
coefficients in APW basis
There is a commented formatted write, but please use a different number
(not just mr+10), because this is already used)
On 11/13/2013 06:21 PM, Kyohn Ahn wrote:
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 0.00 0.102118 -0.499471
-0.566221 ...
0 0 0
0.275695 -0.258192 0.00 0.102118 -0.499471
0.566221 ...
-1 -1 -1
0.259429 0.00 0.239793 -0.156834 0.421004
0.00 ...
-1 -1 1
0.259429 0.00 -0.239793 -0.156834 0.421004
0.00 ...
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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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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