[Wien] Query in specify DFT+U calculation

[Dr. K. C. Bhamu]

Did you initialise with -sp and then add -orb switch in the command you
used for scf?, I.e. runsp_lapw -orb ......

Bhamu




On 16-Mar-2017 12:42 PM, "Nazia Erum" <erum.n at hotmail.com> wrote:

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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