[Pw_forum] Problem with Wannier function centers

Konstantin Kudin konstantin_kudin at yahoo.com
Fri Apr 21 02:42:19 CEST 2006


 Hi all,

 It appears that the Wannier code in CP (recent CVS) outputs the
Wannier function centers incorrectly for cells that are specified by
ibrav. The input producing strange centers for a water molecule is
here:
 https://kiev.princeton.edu/failing_example_wannier.j

 With these coordinates:
ATOMIC_POSITIONS angstrom
   O    0.99999987E+00  0.99999761E+00  0.11192157E+01
   H    0.10000039E+01  0.17655545E+01  0.52313723E+00
   H    0.99999715E+00  0.23446441E+00  0.52313869E+00

 wannier centers (fort.26) come out as :
  13.042997  11.149277  10.237439
   1.702475  -0.381710  -1.063049
   1.309338  -0.584178  -0.629999
   2.165164  -0.547665  -1.062867

 This does not make much sense ...

 Kostya

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