The ABINIT Users Mailing List ( CLOSED )

[Tanaka Yoshikazu <ytanaka@postman.riken.jp>]

Dear Abinit users,

I am learning how to use abinit, and looking
for an example of hexagonal system in Tutorial, but I could not
find.  So, I would like to ask if I am right or not.

When the lattice constant a= 6.24, and c=5.1, then is the
following definition okay?  I doubt this, because a calculation of
the total enegy gives unusual forces among atoms 3,4,5 and 8,9,10.

#Definition of the unit cell
acell 6.24 6.24 5.1 angstrom
angdeg 90 90 120
spgroup 194
#rprim  1.0  0.0  0.0
#       0.0  1.0  0.0
#       0.0  0.0  1.0
#Definition of the atoms
natom 10
typat 1 2 3 3 3 1 2 3 3 3
xred
   2/3  1/3 1/4
   0.0  0.0  0.0
   0.1656 0.3312 0.25
   0.6688 0.8344 0.25
   0.1656 0.8344 0.25
   1/3  2/3 3/4
   0.0  0.0  1/2
   0.8344 0.6688 0.75
   0.3312 0.1656 0.75
   0.8344 0.1656 0.75

-- 
Tanaka Yoshikazu, SPring-8/RIKEN
Mikazuki, Sayo, Hyogo 679-5148,
Portable Phone +81-7915-8-0802-0-3347,
Fax            +81-7915-8-2923
email          ytanaka@postman.riken.jp