[Wien] MBJ- for spin-polarized case including spin-orbit coupling

[Gavin Abo]

What is in case.grr? If it contains ****, case.output0_grr will probably 
show a problem with the calculated AVERAGE GRAD RHO/RHO.

On 11/8/2012 6:27 AM, tripurari sinha wrote:
> Dear Prof. Blaha,
>
> Thanks for your reply of my previous mail.
>
> Using runsp command MBJ calculation is done successfully for 
> spin-polarized case.
>
> Now I have tried for MBJ calculation for a perovskite system with Fm3m 
> (cubic) structure with spin-polarized as well as spin-orbit coupling.
>
> I have done the following steps:
> 1) simple spin-polarized GGA calculation
> 2) next the MBJ calculation successfully
> 3) after that include the spin-orbit coupling and on-site Coulomb 
> potential (orbital potential)
> 4) then run another scf cycle without changing any files of MBJ 
> calculation (except indm, indmc, inorb files)
>
> At that moment it shows error in lapw0.
>
> The error is "can not find case.grr file which is required for MBJ 
> calculations".
>
> Without MBJ calculation same system has run successfully with 
> spin-orbit coupling and orb potential.
>
> Please help me to resolve this problem.
>
>
> With kind regards
> T. P. Sinha
>
> From: Prof. T. P. Sinha
> Department of Physics
> Bose Institute
> 93/1, Acharya Prafulla Chandra Road
> Kolkata - 700009, India
> Cell No. 09830159422
>

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