[Wien] EFG calculation

[Stefaan Cottenier]

> When I run wien2k to calculate EFG of rutile (TiO2) using default   
> parameters, it shows the following error in the uplapw1.error file:
>      'INILPW' - can't open unit: 18
>      'INILPW' -        filename: rutile.vspup
>      'INILPW' -          status: old          form: formatted
>      'LAPW1' - INILPW aborted unsuccessfully.
> It also said "Error in lapw2" in lapw2.error.
> Does anyone know how to solve this problem.

You might be trying to run a non-spinpolarized case by the runsp_lapw  
command rather than by run_lapw.

> Also is there anyone who has experience in calculating EFG around   
> here? If it's possible, could you please give me some help on it?

Look at http://www.wien2k.at/reg_user/textbooks/ , section 'efg  
analysis' for first help.

Stefaan


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