[Wien] about optical calculation

Yushan Wang wys at UDel.Edu
Tue Aug 26 02:52:53 CEST 2003


hi, Sir,
I still have had some problems in calculating the optical properties ,
although follow your guide.
I am clculating the anatase TiO2 with inversion symmtry.
and the following is my procedure:
1 initso_lapw to construct all needed file for "-so";
2 runsp_lapw -so,
3 kgen
4 edit case.in2c to change TOT to FERMI
5 runsp_lapw -so -s lapw1 -e lcore
6: I try to run: x lapwso -c, but it stops with some unknown error.
 do you know why?

thanks

yushan wang



More information about the Wien mailing list