[Wien] What's the correct procedure for mBJ calculation

Maciej Polak maciej.polak at pwr.edu.pl
Mon Nov 14 00:10:20 CET 2016


Dear A. Reggad,

I think it doesn't really matter when you save, you may not save at all 
if you don't want to, it's just good practice so you don't have to redo 
everything when you mess something up.

Also, I would advice always reading the Userguide first, follow what you 
find there, and you will never be dissapointed, it tells you everything 
you need to know. Only if you really don't understand something, go to 
other places. And if you run init_mbj_lapw it tells you to save in the 
same way as the userguide.

Best regards

Maciej Polak

On 11/13/2016 11:53 PM, Abderrahmane Reggad wrote:
> Dear Prof Tran
>
> In the page 14 of WIEN2k_lecture-notes_2013 , It's mentionned that the 
> saving of the PBE calculation precedes the first mBJ initialization ( 
> http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf) 
> while in the userguide ( 
> http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ) it's 
> mentionned the inverse order .
>
> What's the correct procedure or It doesn't matter
>
> Best regards
> -- 
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Algerie
>
>
>
>
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