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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
KPOT0: 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 up previous contents
Next: LAPW2 (generates valence charge Up: LAPWSO (adds spin orbit Previous: Dimensioning parameters

2000-04-11