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Next: OPTIC (calculating optical properties) Up: AVERX (average of operator Previous: Dimensioning parameters

   
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
ICMPLX1: 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 up previous contents
Next: OPTIC (calculating optical properties) Up: AVERX (average of operator Previous: Dimensioning parameters

2000-04-11