[Wien] On the optic calculation

[yukihiro_okuno at fujifilm.co.jp]

Dear Wien2k Users.

I'm new user of Wien2k.

I'm now trying to calculate dielectric property of material
by optic.(material without inversion symmetry )

I had took the procedure like ,

x kgen ( for making fine k-mesh)
x lapw1 -c (with this k-mesh)
x lapw2 -c -fermi (with change FERMI and TETRA 101,0 > 100)
x opticc -c
x joint
x kram.

But there should be "case.outmat" file which optic generate, but the file
was not generated. Insted "case.mat_diag" is generated.
Does the "case.mat_diag" file correspond to "case.outmat" file ?

And the value  case.joint Im_eps_xx,Im_eps_yy,....is all zero!!!!!,
So I can't get the dielectric value.
What is the reason , and how should I treat the problem?
I think some problem occurs in the calculation optic especially
momentum matrix element.

And I have some question about input file for optical calculation.
In case.inopt
1) What is the difinition of nkmax ? Is it corresponds to the maximum
value of generaged k vector (in x kgen)

and in case.injoint
2) How do we difine the upper band index ( which is within the conduction
band)?


// Here is my input for case.inop
256 1        number of k-points, first k-point
-5.0 2.2      Emin, Emax for matrix elements
6             number of choices (columns in *outmat) - 0: MME into case.mme
1             Re xx
2             Re yy
3             Re zz
4             Re xy
5             Re xz
6             Re yz

## and this is case.injoint
    1   40                    : LOWER AND UPPER BANDINDEX
   0.0000    0.00100   2.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV                            : output units  eV / ryd  / cm-1
     4                        : SWITCH
     6                        : NUMBER OF COLUMNS
   0.1  0.1  0.3              : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

I hope somebody teach the questions.

Sincerely,

Yukihiro Okuno.