[Wannier] error in pw2wan

Tommaso Francese neutrinofrancese at gmail.com
Thu Sep 11 14:55:14 CEST 2014


Dear all W. users,
i’m quite newbie, and i’m trying to apply the Wannier approach for better understanding the monoclinic zirconia behavior. But i’m facing a problem that i’m not able to overcome, in pw2wannier. 

i’ll attach the input files for scf, nscf, .win and .pw2wan.

When i run the pw2wannier90 it crashes saying to me:

   Parallel version (MPI), running on     1 processors

  Reading nscf_save data

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1s, nr2s, nr3s values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2283     911    297                83077    21011    4063


     Check: negative/imaginary core charge=   -0.000002    0.000000

     negative rho (up, down):  2.614E-01 0.000E+00

  Spin CASE ( default = unpolarized )

  Wannier mode is: standalone     

  -----------------
  *** Reading nnkp 
  -----------------

  Checking info from wannier.nnkp file

  Something wrong! 
  rlatt(i,j) =  0.19444660496227734       at(i,j)=   1.0000000000000000  



Can you please help me to solve the problem?
Thanks in advance,
Tommaso Francese
Univerisità Cà Foscari di Venezia.

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