[Wannier] Batio3.nscf file may be wrong in running ./pw2wannier90.x process

r95222066 at ntu.edu.tw r95222066 at ntu.edu.tw
Thu Jul 19 14:48:18 CEST 2007


     hi, I'm doing Batio3 as an example.I wanna run the process  
./pw2wannier90.x to automatically generate amn,mmn,and eig film. I use  
  ./utilities/kmesh 4 4 4
to generate my kpoints in Batio3.nscf ,but something goes wrong.
here is my error message as follow.
------------------------------------------------------------------------
Reading nscf_save data

      nbndx  =    40  nbnd   =    40  natomwfc =    35  npwx   =    1189
      nelec  =  40.00  nkb   =    60  ngl    =     143

      Check: negative/imaginary core charge=   -0.000003    0.000000

   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!
   k-point            2  is wrong
   0.000000000000000E+000  0.250000000000000       0.000000000000000E+000
   0.000000000000000E+000  0.000000000000000E+000  0.250000000000000
----------------------------------------------------------------------------

Thanks and best regards,

Bing-hong Chen





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