[Wannier] error message in pw2wannier run

[Jonathan Yates]

On 9 Nov 2013, at 19:19, JOHN BREHM <brehmj at sas.upenn.edu> wrote:

> hi everyone.
> 
> has anyone else ever seen this error when running pw2wannier:
> 
>   *** Reading nnkp 
>   -----------------
>  
>   Checking info from wannier.nnkp file
>  
>   - Real lattice is ok
>   - Reciprocal lattice is ok
>   Something wrong! 
>   numk=         256  iknum=         424
> 
> 
> I checked bothj QE and wannier90 tutorial and useer guide, but can't find either numk or iknum.

These are internal variables in pw2wannier90.f90. Admittedly the error messages in pw2wannier90 are not as friendly as the ones in wannnier90 itself (at least I hope they are friendly and informative - please tell us if you find one that isn't).

 numk is the number of kpoints found in the nnkp file. So this is as you expected
 iknum is the number of kpoints in the pwscf run - which is > 256. If you look at the output of your nscf run you should see it has 424 kpoints. I suspect this is due to using symmetry - try setting nosym=.true. in the system namelist and rerunning the nscf calculation.

 Jonathan

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