Hi
I used the below parameters to meet the requirements of BSE calculation (optdriver=99) for dielectric complex tensor output, and it worked.
gw_qlwl
1.0, 0.0, 0.0
0.0, 1.0, 0.0
0.0, 0.0, 1.0
0.0, 0.5, 0.5
0.5, 0.0, 0.5
0.5, 0.5, 0.0
gw_nqlwl 6
Gao
Search found 2 matches
- Fri Apr 26, 2013 4:45 pm
- Forum: Many-body perturbation theory
- Topic: How I define "gw_nqlwl" and "gw_qlwl" [SOLVED]
- Replies: 1
- Views: 3225
- Tue Feb 26, 2013 9:53 pm
- Forum: Many-body perturbation theory
- Topic: How I define "gw_nqlwl" and "gw_qlwl" [SOLVED]
- Replies: 1
- Views: 3225
How I define "gw_nqlwl" and "gw_qlwl" [SOLVED]
Dear All, I am calculating on the complex dielectric tensor (cartesian coordinates) of alpha-PbO with the BS equation. I can not obtain the dielectric complex tensor after the successful BSE calculation. It is said "Subroutine Unknown:0:COMMENT The EXC dielectric complex tensor cannot be comput...