The ABINIT Users Mailing List ( CLOSED )

[Rob <spamrefuse@yahoo.com>]

Hi,

I tried to simulate a TaON crystal, by putting in the three atoms in
the input file. I make GEO output files, which only lists three Ta atoms:

----------------------------------------------
[...snip...]
 Atom list        Reduced coordinates          Cartesian coordinates (bohr)
   Ta(1)      0.29197   0.04477   0.21486       2.38073   0.42442   2.06741
   Ta(2)      0.06620   0.32730   0.34430       0.05820   3.10282   3.31290
   Ta(3)      0.44470   0.75570   0.48080       3.37592   7.16406   4.62633

 XMOL data : natom, followed by cartesian coordinates in Angstrom

   3

   Ta   1.25983   0.22459   1.09403
   Ta   0.03080   1.64194   1.75311
   Ta   1.78646   3.79106   2.44815
[...snip...]
----------------------------------------------------


Is this a bug in the GEO output file? This is version 5.7.3  of ABINIT.
I have the following input files:

# TaON.in:
prtgeo 1
acell 4.94941 5.01662 5.16430 angstrom
angdeg 90 99.6107 90 # alpha, beta, gamma angles
ntypat 3          # There is only three types of atom: Ta - O - N
znucl 73 8 7    # Ta, O, and N.
                         
natom 3           # There are three atoms in the unit cell
typat 1 1 1       # One of each type as specified in znucl

# This keyword indicates that the location of the atoms will follow
xred              # one triplet of numbers for each atom
 0.29197 0.04477 0.21486  # Relative coordinates of atom 1
 0.0662  0.3273  0.3443   # Relative coordinates of atom 2
 0.4447  0.7557  0.4808   # Relative coordinates of atom 3

ecut 200 eV       # Maximal plane-wave kinetic energy cut-off

nkpt 15
ngkpt 3 3 3

nstep 25          # Maximal number of SCF cycles
toldfe 1.0d-6
diemac 2.0


# TaON.files:
TaON.in
TaON.out
TaONi
TaONo
TaONx
73-Ta.GGA.fhi
08-O.GGA.fhi
07-N.GGA.fhi


Thank you,
Rob.