[Wien] mBJ calculation
Jameson Maibam
j.maibam_official at yahoo.com
Sat Jul 7 08:25:52 CEST 2012
Dear Prof. Gregory
I have noticed that the band structure got from ordinary LSDA and mBJ of ZrO2 in monoclinic structure seems exactly the same. And the earlier reported value of band gap of ZrO2 in monoclinic structure with GW did not match at all. I did run lapw1 -band provided in the gui of w2web after using the mBJ potential. Is is to be run in the terminal?
Please help
Thanks in advance
Yours sincerely
Jameson Maibam
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120707/c29f0e94/attachment.htm>
More information about the Wien
mailing list