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Up: AVERX (average of operator
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Input
A sample input for averx is given below. It will be generated
automatically by initso
------------------ top of file: case.inaverx --------------
WFFIL
4 0 1 3 llmax,icmplx,R-index, LS-index
-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
LMAX, ICMPLX, RINDEX, LSINDEX
LMAX maximum l for wavefunctions
ICMPLX | 1: no inversion symmetry present
0: with inversion symmetry |
RINDEX 1-3, as described in the introduction to ARVERX
LSINDEX 1-5, as described in the introduction to ARVERX
- 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:averx
begin:optic
Next: OPTIC (calculating optical properties)
Up: AVERX (average of operator
Previous: Dimensioning parameters
2000-04-11