[Wien] kmesh control in OPTIC

[Peter Blaha]

x kgen    with desired number of points
x lapw1
x lapw2 -fermi
x optic

The input in case.inop can only be used to get the matrix elements for some restricted k-point set,
which is a subset of klist.

Am 07.11.2012 12:07, schrieb xiang kong:
> Dear All,
>
> I am trying to calculate the optical property of GaN with the WIEN2k_12.1 version.
> /
> I got a problem with the control the k-points in OPTIC. I like to increase the k-points from 1000 used in all-energy SCF to 1M, and change the GaN.inop file as
> -----------------------------
> 1000000  1        number of k-points, first k-point
> -10.0 5.0  50  Emin, Emax for matrix elements, NBvalMAX
> 3             number of choices (columns in *outmat): 2: hex or tetrag. case
> 1             Re xx
> 3             Re zz
> 7             Im xy
> OFF           ON/OFF   writes MME to unit 4
>
> Choices:
> 1......Re <;x>;<;x>;
> 2......Re <;y>;<;y>;
> 3......Re <;z>;<;z>;
> 4......Re <;x>;<;y>;
> 5......Re <;x>;<;z>;
> 6......Re <;y>;<;z>;
> 7......Im <;x>;<;y>;
> 8......Im <;x>;<;z>;
> 9......Im <;y>;<;z>;
> ------------------------------------------------
>
> However, the final e-loss functions don't present any changes whateven I input the k-point values between 1000 and 1M.
> I don't believe that is due to the convergency. And I have check the GaN.outputop and GaN.symmat files, and they still contain 76 kpoints gerernated in kgen.
>
> /Any one has the problem before, and could share your solution?//Thank you very much! /
>
> /Best regards
> Xiang/
>
> /
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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