[Wien] C-parameter in mbj calculation

[Peter Blaha]

In addition, there is a file case.grr  (which is generated if 
case.in0_grr is present) and it contains the average of grad|rho|/rho, 
which is the value which besides the functional form (see previous mail) 
determines "c".

For instance for a surface it is recommended to calculate first the 
"bulk" material, and then transfer case.grr to the surface (and delete 
case.in0_grr there). In this way, the surface will use the same "c" 
value as the bulk.

On 09/19/2014 01:20 PM, tran at theochem.tuwien.ac.at wrote:
> The value of c is printed in case.scf. This is the 2nd value at the line
> which starts with :GRR28. You can choose the value of c by specifying
> A (=alpha), B (=beta) and e in case.in0abp. You have explanations in
> Sec. 4.5.9 of the user's guide. Usually, an increase of c leads to an
> increase of the band gap.
>
> F. Tran
>
> On Fri, 19 Sep 2014, david yang wrote:
>
>> Dear Prof. Blaha and WiEN2K users,
>>
>>
>> I am trying to correct bandgap of a semiconductor by using mbj method.  I
>> want to know where ( in which file) the c-default c-parameter value is
>> printed. Also How can I tune the c-parameter for bandgap adjustment.
>> Your
>> Help in this regard will be highly appreciate.
>>
>>
>>
>> Thanks and Regards
>> David Yang
>> NUS Singapore.
>>
>>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: 
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