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["Chun Li " <chun.li@mf.mpg.de>]

Dear Abinit users,

 

I am trying to calculate the total energy of a crystal, and defined the unit cell with 4 atoms. However, after calculation, I always find the following COMMENT in the logfile (colored lines):

 

symanal : COMMENT -

  The Bravais lattice determined only from the primitive

  vectors, bravais(1)=  6, is more symmetric

  than the real one, iholohedry=  3, obtained by taking into

  account the atomic positions.

 symspgr : the symmetry operation no.   1 is the identity

 symplanes : the symmetry operation no.   2 is a mirror plane

 symaxes : the symmetry operation no.   3 is a 2-axis

 symplanes : the symmetry operation no.   4 is a mirror plane

 symspgr : spgroup=  25  Pm m 2   (=C2v^1)

 inkpts: Sum of    1 k point weights is    1.000000

 

Does that mean the atomic positions I defined in the xred have not been used in the calculation? But why? I want to know if this COMMENT occurs, will the results still be reliable? If not, how to solve it then? Thanks a lot in advance.

 

The relative lines in my input file:

acell   6.1397 6.1397 9.8379               

angdeg  90 90 60

natom 4          

typat   2 1 2 1

xred                  0.0  0.0  0.0    

                        0.5  0.5  0.1079 

                        0.5  0.5  0.5041 

                        0.0  0.0  0.5681