[Wien] Using TB-mbj functional in WIEN-2k

[Michael Sluydts]

Hello,

To expand the previous reply a bit, the manual lists the steps that 
init_mBJ_lapw follows which you must execute manually unless you are 
using version 13.

Regards,

Michael Sluydts


Op 26/08/2013 12:00, tran at theochem.tuwien.ac.at schreef:
> Hi,
>
> In principle the steps are explained in the user's guide which is
> in your WIEN2k directory.
>
> F. Tran
>
> On Mon, 26 Aug 2013, david yang wrote:
>
>> Dear Prof. Blaha and WIEN2k user,
>>
>> I am an extensive user of WIEN-2k and currently I am using version 
>> 12.1 .
>>
>> I am trying to calculate band gap of few oxides in WIEN2k using TB-mbj
>> functinal , but i am not aware of the steps involved. (I tried 
>> checking in
>> the mailing list but did not get much insight)
>>
>> In WIEN2k 12.1 there is no such executable as init_mbj_lapw . So I am 
>> not
>> sure how to start my calculation. Any suggestion and small insight in 
>> this
>> regards with be highly helpful.
>>
>> Thank you all in advance
>>
>>
>>
>>
>> Regards
>> David yang
>> Ph D student
>> NUS Singapore
>>
>>
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