[Wien] kmesh control in OPTIC

xiang kong xiangkong at gmail.com
Wed Nov 7 12:07:37 CET 2012


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*

*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121107/ec7cfe14/attachment.htm>


More information about the Wien mailing list