[Wannier] transfering data from PW to wannier

[Arash Mostofi]

Dear Masoud

Looking back at your input file from your original email, I notice that
the problem lies in the fact that you're using ibrav=0 and have set
celldm(1)=1.88972598857892. This means that the lattice vectors you've
defined in the CELL_PARAMETERS block are in units of celldm(1)*bohr (see
Docs/INPUT_PW in the espresso distribution). So celldm(1) should be the
conversion factor angstrom/bohr, and you should try to use the same
value that is used internally in pwscf. Your celldm(1) is probably not
quite the same, hence the error.

The other solution is to set celldm(1)=0 and give the CELL_PARAMETERS in
units of bohr, and provide exactly the same values in the wannier input
file, using the optinal "bohr" argument in the unit_cell_cart block.

Hope that helps

Arash

-- 
:------------------------------------------------------------:
: Dr. Arash A. Mostofi           :: a.mostofi at imperial.ac.uk :
: Lecturer and RCUK Fellow       ::                          :
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Masoud Aryanpour wrote:
> Dear Arash,
> 
> Thanks for your reply.
> 
> 1) I restarted and redid all the calculations using the same number of 
> digits after the decimal point for the unit cell parameters in both PW 
> and Wannier input files
> =================== in PW nscf file
> CELL_PARAMETERS cubic
> 4.679498062,   0.0174869403,            0.0000000000,
> 0.017486940,   4.6794980620,            0.0000000000,
> 0.000000000,   0.0000000000,           14.8645406842,
> ================= in Wannier input file
> begin unit_cell_cart
> 4.67949806203093   0.01748694030527            0.00000000000000
> 0.01748694030527   4.67949806203093            0.00000000000000
> 0.00000000000000   0.00000000000000          14.86454068421497
> end unit_cell_cart
> =====================
> 2)Unfortunately, the same error message appears when using pw2wannier90.x:
> -----------------
>   *** Reading nnkp
>   -----------------
> 
>   Checking info from wannier.nnkp file
> 
>   Something wrong!
> 
>   rlatt(i,j) =   14.8645417730346       at(i,j)=   14.8645406842150
> ============================
> 
> I am wondering if what I did was the right approach to fix the problem 
> or not.
> Another guess is that the internal precision of calculations/output 
> results by pw.x is somehow different from what wannier90.x and/or 
> pw2wannier90.x expect.
> 
> Regards,
> Masoud
> 
> Dr. Masoud Aryanpour
> Postdoctoral associate
> Baker Lab, P.O. Box 98
> Department of Chemistry and Chemical Biology
> Cornell University
> Ithaca, NY
> EMAIL: ma526 at cornell.edu <mailto:ma526 at cornell.edu>
> PHONE: 607-255-3681
> 
> 
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