[Wien] x w2w error in WIEN2k.14

[Yue-Wen Fang]

Dear Elias,

Awesome! Are you one of the developers of these useful tools?

Great thanks for your file and your kind help.  I've tested other examples
and they can be fitted well. In the morning I just installed this new
version in order to construct the wannier functions and find the hoping
integral between orbitals (actually I'm new in wienwk calculations) and now
I'm very happy that I've been more familiar with the basic workflow of this
great tool to construct wannier functions with your help (as well as
Gavin's helpful comments). For the hoping integral, I reviewed the content
of case_hr.dat, it contains much data, how could I find hopping between
different orbitals? The user guide doesn't contain too much information
about hopping. Could you show me an example if it's convenient for you?

Best regards
Fang



2015-10-27 20:17 GMT+08:00 Elias Assmann <elias.assmann at gmail.com>:

> Dear Fang,
>
> Glad you could solve your problem.  For the record:
>
> On 10/27/2015 12:46 PM, Yue-Wen Fang wrote:
> > *After catting the file "subdir.werr", I found that "Error: Found
> > keyword mp_grid more than once in input file**".
>
> This is a known bug in ‘write_win’ as contained in Wien2k 14.2 (i.e.
> known to me, apparently it has not turned up on the list before).  If
> you run ‘write_win’ repeatedly in a given directory, it will add an
> ‘mp_grid’ line each time.  The bug will be fixed in the next
> wien2wannier version; if you do not want to wait, you can use the
> attached version of write_win_backend.f (just save to SRC_trig/; make
> write_win_backend; cp write_win_backend ..).  I *think* it should work
> as a drop-in replacement without breaking anything.
>
> --
> Elias Assmann
> Institute of Theoretical and Computational Physics
> TU Graz                   ⟨https://itp.tugraz.at/⟩
>
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>


-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
East China Normal University  <http://english.ecnu.edu.cn/>
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