[Wannier] K-points error for pw2wannier.x

[Samir Ellzardane]

Dear Mostofi,
>
> Thank you for your fast reply,
>
> What you say is totally right, I used the same k-point generated from the
> script kmesh.pl with all calculations (scf, nscf, ...), but seems to be
> not the good method to solve my problem.
>
> Thank you a gain,
>
> Samir
>
>
> 2011/1/26 Arash Mostofi <a.mostofi at imperial.ac.uk>
>
>>  Dear Samir,
>>
>> This error is telling you that the k-point list in the PWscf input file
>> doesn't match that in the Wannier90 (.win) input file. By default, PWscf
>> uses symmetry to reduce the number of k-points used in the calculation.
>> Wannier90, on the other hand, knows nothing about these symmetry operations.
>> For this reason, the full list of k-points should be specified in the
>> 'k_points' block of the PWscf input file for the nscf calculation as well as
>> in the Wannier90 input file. I suspect that this is the cause of your error.
>>
>>
>> Because typing out k-point coordinates is tedious for dense grids, there
>> is a perl script called kmesh.pl in the 'utility' directory of the
>> Wannier90 distribution that outputs the k-point coordinates for a given
>> Monkhorst-Pach mesh. These can then be copied to your input file(s)
>>
>> Best wishes,
>>
>> Arash
>>
>> --
>> Dr Arash A Mostofi
>> Senior Lecturer and RCUK Fellow
>> Depts of Materials & Physics
>> Imperial College London
>> London SW7 2AZ, United Kingdom
>>
>> T  +44 (0)207 594 8154
>> F  +44 (0)207 594 6757
>> E  a.mostofi at imperial.ac.uk
>> W  http://www.cmth.ph.ic.ac.uk/people/a.mostofi
>>
>>
>> On 26/01/2011 14:33, Samir Ellzardane wrote:
>>
>> Dear wannier users,
>>
>> I'm triying to do wannier calculation of simple structurale geometry of
>> FePO4 with four atoms in the unit cell using LDA+U formalisme. So following
>> all the steps of wannier calculations are made without any problem until
>> pw2wannier.x step with this error (see below)
>>
>>      Program POST-PROC v.4.1.2  starts ...
>>      Today is 21Jan2011 at 11:29:51
>>
>>   Reading nscf_save data
>>      file O.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized
>>
>>   Spin CASE ( up )
>>
>>   Wannier mode is: standalone
>>
>>   -----------------
>>   *** Reading nnkp
>>   -----------------
>>
>>   Checking info from wannier.nnkp file
>>
>>   - Real lattice is ok
>>   - Reciprocal lattice is ok
>>   Something wrong!
>>   numk=          60  iknum=         136
>>
>> Could anyone help me,
>>
>> Thank you in advance
>>
>> Samir Ellzardane, PhD. student
>> Physics Department, University of Guelma 24000, Algeria
>>
>>
>>
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>>
>>
>
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