[Wien] optical properties

[ali hamidani]

Dear wien users,

I'm using wien2k to calculate the Kerr angles in a material and I had a
problem with sigmaxx. So I tried to reproduce the results which are given in
the reference '' Jianqiu Cai et al. journal of magnetism and magnetic
materials 292 (2005) 476-482'' but I couldn't, I found the Imaginary part of
sigmaxx  always positive Knowing that I was used the Following procedure;
runsp_lapw -so
x kgen -so (cp /case.struct  /case.ksym)
runsp_lapw -so -s lapw1 -e lcore
x opticc -so -up/dn
x joint -so -up/dn
(run x joint with switch 6 for obtained plasma frequencies and I run  with
switch 4)
x kram -so -up/dn
Co2TiSn.inop
1063 1   number of k-points, first k-point
-6.0 2.0  Emin, Emax for matrix elements
2 number of choices (columns in *outmat) - 0: MME into case.mme
1 Re xx
7 Im xy
OFF   ON/OFF   writes MME to unit 4
Co2TiSn.injoint-
1  70 42  : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
0.0.00100   2. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV: output units  eV / ryd  / cm-1
 4: SWITCH
 2: NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7)
Co2TiSn.inkram---
0.1Gamma: broadening of interband spectrum
  0.0energy shift (scissors operator)
  1  add intraband contributions? yes/no: 1/0
 8.709 8.709  plasma frequencies  (from joint, opt 6)
  0.06 0.06  Gammas for Drude terms

Can someone tell me where I am wrong?

I will appreciate too much the help.

A. Hamidani
University of Guelma, Algeria
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[Wien] Optical properties

[ali hamidani]

Dear wien users,

I'm using wien2k to calculate the Kerr angles in a material and I had a
problem with sigmaxx. So I tried to reproduce the results which are given in
the reference '' Jianqiu Cai et al. journal of magnetism and magnetic
materials 292 (2005) 476-482'' but I couldn't, I found the Imaginary part of
sigmaxx  always positive Knowing that I was used the Following procedure;
runsp_lapw -so
x kgen -so (cp /case.struct  /case.ksym)
runsp_lapw -so -s lapw1 -e lcore
x opticc -so -up/dn
x joint -so -up/dn
(run x joint with switch 6 for obtained plasma frequencies and I run  with
switch 4)
x kram -so -up/dn
Co2TiSn.inop
1063 1   number of k-points, first k-point
-6.0 2.0  Emin, Emax for matrix elements
2 number of choices (columns in *outmat) - 0: MME into case.mme
1 Re xx
7 Im xy
OFF   ON/OFF   writes MME to unit 4
Co2TiSn.injoint-
1  70 42  : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
0.0.00100   2. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV: output units  eV / ryd  / cm-1
 4: SWITCH
 2: NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7)
Co2TiSn.inkram---
0.1Gamma: broadening of interband spectrum
  0.0energy shift (scissors operator)
  1  add intraband contributions? yes/no: 1/0
 8.709 8.709  plasma frequencies  (from joint, opt 6)
  0.06 0.06  Gammas for Drude terms

Can someone tell me where I am wrong?

I will appreciate too much the help.

A. Hamidani
University of Guelma, Algeria
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[Wien] Optic and local orbital

[ali hamidani]

Dear Wien users,



I'm trying to calculate the optical properties with spin polarization
and with introducing the local orbital. The run has just finished
without any problems for all the steps but the output case.mat_diag
has NaN column values for all energies. I was changed the emin and
emax energies and also APW+lo to LAPW+lo but this problem not
dissipate, Knowing that the run without spin orbit work well.

We are using:

P4 with 2Gb RAM and 3.4 GHz processor

OS: fedora 5 and debian 5

the fortran Compilers: Intel 9 (wien2k v8) Intel 11 (wien2k v9.2)



A. Hamidani

Physics Laboratory at Guelma

Faculty of Sciences and Engineering

University of Guelma, P.O. Box 401, Guelma 24000, Algeria
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