[Wannier] pw2wannier90.x: something wrong

[Arash Mostofi]

Dear Pedro,

It appears that the number of k-points specified in your W90 input file 
does not match the number of k-points in your nscf calculation.

Best wishes,

Arash

--
Dr Arash A Mostofi
Departments of Materials and Physics
Deputy Director, CDT on Theory and Simulation of Materials
Imperial College London, London SW7 2AZ, UK
+44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi

On 13/06/2012 14:50, Pedro Augusto F. P. Moreira wrote:
>
> Dear all,
>
>    I have performed the examples in wannier90 code, and the steps as
> folllows:
>
> (1) compile the pw.x pw2wannier90.x and wannier90.x executables (the
> latter is done by typing "make w90" in the root directory of the
> Quantum-Espresso distribution)
>
> (2) run pw.x for the scf calculation: ~>  ../../../bin/pw.x<
> seedname.scf>  seedname.scf.out
>
> (3) run pw.x for the nscf calculation: ~>  ../../../bin/pw.x<
> seedname.nscf>  seedname.nscf.out
>
> (4) run wannier90.x to generate the seedname.nnkp file: ~>
> ../../../bin/wannier90.x -pp seedname
>
> (5) run pw2wannier90.x ~>  ../../../bin/pw2wannier90.x<  seedname.pw2wan
>   >  seedname.pw2wan.out
>
>
>    This step has something wrong as one can note on the output copied
> below. However, I cannot understand what is wrong.  Can anyone give me a
> suggestion about what is wrong and what I should correct?
>
>    Thanks in advance,
>
>    Pedro Moreira
>
>    IFGW/Unicamp, Brazil
>
> ##########################################################
>     G-vector sticks info
>        --------------------
>        sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
>        Sum       74529   29817   7817             21387695  5412705  727383
>
>
>        negative rho (up, down):  0.311E-02 0.000E+00
>
>     Spin CASE ( default = unpolarized )
>
>     Wannier mode is: standalone
>
>     -----------------
>     *** Reading nnkp
>     -----------------
>
>     Checking info from wannier.nnkp file
>
>     - Real lattice is ok
>     - Reciprocal lattice is ok
>     Something wrong!
>     numk=           1  iknum=         112
>
> ##########################################################
>