[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
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