[Sax-project-users] Sax-project-users Digest, Vol 2, Issue 7

[xiaoyinxie]

Dear developers of SAX code:
    thank you for your previous recommendation . 
   I redid  a GW calcultion by the "cohsex" options ,it converged well .However the electronic band gap of P3HT converged at 2.7eV that is much wider then its optical gap (experimental 2.2eV) end electronic band gap (1.9eV)
    Then, I read the paper  that mentioned about the 1D screening effect  by J.-W. van der Horst et al (physical review letters,vol 83 page 4413) . 
    now I need to implement a solving the Bethe-salpeter equiton to get the optic gap of p3ht ,I wonder as follows:
1.the procedure of the implementation of BSE calculation?
2.in which output file contains the reslut of BSE calculation?
3.How to distinguish the optical gap from the output of BSE calculation?
 Thank you a lot!
best wishes,
                        Xie Xiaoyin
                                2009/4/28
 
 
 
 
 
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