[Wien] MBJ- for spin-polarized case

[Peter Blaha]

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
>
>
>
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>

-- 

                                       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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