Hi everybody
I'm trying to find band gap by 'GW' i found 2.6 but experimentally 2.3, please can you help me how i can change input file till result become close to real band gap ..I'm using abinit 7
with regards ...
Search found 2 matches
- Tue Jan 13, 2015 11:29 pm
- Forum: Many-body perturbation theory
- Topic: GW
- Replies: 1
- Views: 2970
- Sat Jan 10, 2015 11:54 pm
- Forum: Many-body perturbation theory
- Topic: Band gap using GW?
- Replies: 1
- Views: 3302
Band gap using GW?
Hi I am trying to calculate band gap of GaP semiconductor but I get the following error? symkpt.F90:251:ERROR Chksymbreak=1 . It has been observed that the k point grid is not symmetric : for the symmetry number 3 with symrc1= -1 -1 -1 0 0 1 0 1 0 the symmetric of the k point number 196 with compone...