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

[tripurari sinha]

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

--- On Mon, 5/11/12, tripurari sinha <sinha_tp at yahoo.com> wrote:

From: tripurari sinha <sinha_tp at yahoo.com>
Subject: Re: [Wien] MBJ- for spin-polarized case
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Monday, 5 November, 2012, 2:09 PM

thanks for your quick reply

From: Dr. T. P. Sinha
Department of Physics
Bose Institute
93/1, Acharya Prafulla Chandra Road
Kolkata - 700009, India
Cell No. 09830159422

--- On Mon, 5/11/12, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:


From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Subject: Re: [Wien] MBJ- for spin-polarized case
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Monday, 5 November, 2012, 2:00 PM


use runsp

Am 05.11.2012 09:17, schrieb tripurari sinha:
> Dear Prof. Cottnier
> I have done the MBJ calculation for a simple perovskite system without spin-polarization successfully. But when I tried for the spin-polarized case for the same system it shows an
> error after running the following line:
> run_lapw -NI -i 1
> The error is
> Error in LAPW1
> "INILPW' - can't open unit :18
> 'INILPW' - filename : case.vsp
> 'INILPW"- status:old           form: formatted
> 'LAPW1' -INILPW aborted unsuccessfully.
> Is this possible to do the MBJ  calculation for a spin-polarized case.
> Please help me to resolve this problem.
> With kind regards
> T. P. Sinha
>
>
> From: Dr. T. P. Sinha
> Department of Physics
> Bose Institute
> 93/1, Acharya Prafulla Chandra Road
>
 Kolkata - 700009, India
> Cell No. 09830159422
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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