Dear Wien2k team,
I have implemented a routine which computes the norm of
Wien2k-wavefunctions, but I'm not able to make sense of the band indexing
from Wien2k.
Having run a simulation on GaAs without spin-orbit coupling on a 72
k-points mesh in the irreducible BZ, I use my routine to find the
*(P1+P2)
66!
67RETURN
-- end code from RINT13.F -
On line 64, why is P1 not multiplied with DX? All other contributions to S
are multiplied with DX, so I see no reason why P1 on line 64 shouldn't be.
Apart from that, the code makes sense to me
Dear Wien2k community,
I am trying to compute the overlap between different eigenfunctions
calculated from a GaAs-run. In doing so, I've run into an issue regarding
the wavefunction from region II, which is outputted in case.output1 through
the program lapw1 (using WFPNT).
The specific issue I ha
Dear Mr. Elias Assmann
I confirmed with your suggested interactive test that my version of c -
shell does not support -s.
As you recommended, I've now upgraded to tcsh and successfully run x
wannier90 -so for GaAs. Problem fixed.
Thank you very much for your help!
best regards,
Dara G
s a
‘tcsh’ vs. ‘csh’ issue.)*
best regards,
Dara
2016-12-04 13:25 GMT+01:00 Elias Assmann :
> Dear Dara Golda,
>
> On 12/04/2016 12:29 PM, Dara Goldar wrote:
> > I am trying to run wien2wannier on a spin-orbit GaAs - case, but
> > experiencing problems when running *x wann
ergy EF
-emax Y -> for findbands
x w2waddsp
No WANN.eig file found. Needed for interpolation
Error: examine the output/error file for details
0.0u 0.0s 0:00.06 50.0% 0+0k 0+24io 0pf+0w
I have however confirmed that the files case.amnup and case.amndn etc are
present in the folder. Further
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