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, t...@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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWWW:
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