Next: LAPW2 (generates valence charge
Up: LAPWSO (adds spin orbit
Previous: Dimensioning parameters
Input
A sample input for lapwso is given below. It will be generated
automatically by initso
------------------ top of file: case.inso --------------------
WFFIL
4 0 0 0 llmax,icmplx,ipr,kpot
-10.0000 10.0000 5.0000
0. 0. theta, phi
------------------- bottom of file ------------------------
Interpretive comments on this file are as follows:
- line 1:
- format(A5)
switch
WFFIL wavefunctions will also be calculated
for scf-calculation. Otherwise only eigenvalues
are calculated.
- line 2:
- free format
LLMAX, ICMPLX, IPR, KPOT
LLMAX maximum l for wavefunctions
ICMPLX | 1: no inversion symmetry is present
0: with inversion symmetry |
IPR print switch, larger numbers give additional output
KPOT | 0: V(dn) potential is used for <dn|V|dn> elements,
V(up) for
<up|V|up>
and [V(dn)+V(up)]/2 for <up|V|dn>.
1: averaged potential used for all matrix elements. |
- line 3:
- free format
Emin, Emax, Ediff
Emin minimum energy for which the input eigenvectors will
be considered (Ry)
Emax maximum energy
Ediff S-O matrix elements will be calculated for states, whose
energy difference is less than Ediff
- line 4:
- free format
theta, phi
theta azimuthal angle of magnetization direction
phi polar angle of magnetization
end:lapwso
begin:lapw2
Next: LAPW2 (generates valence charge
Up: LAPWSO (adds spin orbit
Previous: Dimensioning parameters
2000-04-11