[Pw_forum] Berry Phase calculation for gdir=1,2 ; cvs version

[Jess Kondor]

Dear developers,

According Changelog for CVS version, it is possible now to perform Berry
Phase calculation for gdir=1 and gdir=2 . I've tried it for rhombohedral
unit cell, but got the following message:

....
               ==================================================
                            POLARIZATION CALCULATION
                         !!! NOT THOROUGHLY TESTED !!!
               --------------------------------------------------

  error: translated G=  -1.00993858493275      -0.583088313876004
  0.406263994517323       with crystal coordinates           0           0
           1  corresponds to ng=           0  but G(ng)=
0.000000000000000E+000
  0.000000000000000E+000  4.362056180567782E-319
  probably because G_par is NOT a reciprocal lattice vector
  Possible choices as smallest  G_par:
  i=           1    G=   1.00993858493275      -0.583088313876004
  0.406263994517323
  i=           2    G=  0.000000000000000E+000  -1.16617662775201
  0.812527989034646
  i=           3    G=  -1.00993858493275        1.74926494162801
  5.467848396278896E-014
  i=           4    G=   2.01987716986549       0.000000000000000E+000
  0.000000000000000E+000
  i=           5    G=  -1.00993858493275       -1.74926494162801
   1.21879198355197
  i=           6    G=  0.000000000000000E+000   2.33235325550402
 -0.406263994517268
  i=           7    G=  -2.01987716986549        1.16617662775201
  0.406263994517378
  i=           8    G=   3.02981575479824       0.583088313876004
 -0.406263994517323
  i=           9    G=   1.00993858493275        2.91544156938002
 -0.812527989034591
  i=          10    G=  -3.02981575479824       0.583088313876004
  0.812527989034701
  i=          11    G=  -2.01987716986549       -2.33235325550402
   1.62505597806929
  i=          12    G=   1.00993858493275       -2.91544156938002
  -2.84384796162148
  i=          13    G=   2.01987716986549        3.49852988325603
  -1.21879198355191
  i=          14    G=  -4.03975433973098       0.000000000000000E+000
.....

Lattice/reciprocal vectors are:
     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  0.495080 -0.285834  0.820485 )
               a(2) = (  0.000000  0.571669  0.820485 )
               a(3) = ( -0.495080 -0.285834  0.820485 )

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.009939 -0.583088  0.406264 )
               b(2) = (  0.000000  1.166177  0.406264 )
               b(3) = ( -1.009939 -0.583088  0.406264 )

There is no error in case of gdir=3 .  Does anybody have such problem
before?

Best wishes,

-- 
=====================================
Jess Kondor

PICYT, Av. Venustiano Carranza 2425-A,
San Luis Potosí 78210, México

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