[Wien] MBJ- for spin-polarized case

[tran at theochem.tuwien.ac.at]

Two things:

1) For spin-polarized calculations the command is runsp_lapw -NI -i 1

2) You should never do spin-polarized and spin-unpolarized calculations
in the same directory.

F. Tran

On Mon, 5 Nov 2012, tripurari sinha wrote:

> 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