[Wannier] pw2wannier90.x: something wrong

Pedro Augusto F. P. Moreira pmoreira at ifi.unicamp.br
Wed Jun 13 15:50:32 CEST 2012


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

##########################################################

-- 
Pedro Moreira

IFGW - Unicamp - Brazil




More information about the Wannier mailing list