[Wien] wien2wannier error

[SheikhJamil Ahmed]

Dear Gerhard,

We seems to have solved the issue with compatibility issue between BerryPI
and WIEN2WANNIER 0.96.(Thanks to Elias for his comments on case.klist_w90)

We have released a newer version of BerryPI (Version 1.0) which is
compatible with both WIEN2K12.1 and  WIEN2WANNIER 0.96. This newer version
also fixes some bugs in pi wrapping of the electronic phase (when it is
close to zero). It can be downloaded from the unsupported softwares page.

Thanks for pointing the issue.

PS: However we haven't tested BerryPI with the latest version of
WIEN2K(13.1) since it was just released today. But we believe it should be
compatible.


Sheikh

=======================================
Sheikh Jamil Ahmed
B.Sc in Materials and Metallurgical Engineering
Graduate Research Assistant, Thunder Bay Regional Research Institute
M.Sc Candidate in Physics(Thesis), Lakehead University
290 Munro St, Thunder Bay, Ontario, P7A 7T1, Canada
Email :  sahmed5 at lakeheadu.ca



On 14 June 2013 11:47, Elias Assmann <elias.assmann at gmail.com> wrote:

> On 06/13/2013 09:42 AM, Fecher, Gerhard wrote:
>
>> Recently I was playing with BerryPI and realizd that not all Versions
>> work together straight forward.
>> The latest BerryPI Version was not working together with wien2wannier
>> 0.96 and Wien2k_12
>>
>> one thing was that one of the routines was looking for case.klist_w90 ut
>> berry PI creates only case.klist.
>> This can be solved by copying the files or by changing the wien2wannier
>> 0.96 script back to use case.klist.
>>
>
> Just a brief comment on "klist_w90" (unfortunately I know nothing
> whatsoever about BerryPI): The different "klists" "kgens" and "outputkgens"
> that wien2wannier tries to maintain can be confusing.  In particular, I
> understand "klist_w90" as a backup of the k-mesh that was used for the
> projection; the "case.klist" may be changed later on if you do a
> Hamiltonian interpolation / woptic calculation / Wien-SCF / ...
>
>
>         Elias
>
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