[Wien] Query in specify DFT+U calculation
Nazia Erum
erum.n at hotmail.com
Thu Mar 16 08:12:47 CET 2017
Dear Prof. Blaha and wien2k users Can u please guide me how to run DFT+U calculation of SnTaO3 perovskite.
i have done following steps but they are not working:
Run a scf with DFT+U option and set appropriate value (0.95) of U in case.inorb but not sure what to change in cade.indm
then converge charge and increase number of iterations but resulting bandgap is same like simple GGA.
Kindly guide me.
Regards
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170316/3302ead5/attachment-0001.html>
More information about the Wien
mailing list