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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Well I'm absolutely not sure of the following but I guess you have your answer. The cell with 20 atoms and weird axis may be just a "primitive" of the cell you want that have 40 atoms and the specified angles between none-primitive axis ? Is there some evidence that make you think this is not correct ?

On 8/6/07, Jess Kondor <kondor.jess@gmail.com> wrote:

Dear Pierre-Matthieu,

  Thank you for the help.

On 8/6/07, Anglade Pierre-Matthieu < anglade@gmail.com> wrote:

Would you mind sending the input file for reproduction of your problem ?

Not at all. Some parts of the input are irrelevant, because the main reason was only to build a structure.

ionmov  0
ntime  0         # Number of ionic steps

#Definition of the k-point grids
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
nshiftk 1
shiftk  0.0 0.0 0.0 

ngkpt 1 1 1


ecut 25.0 Ha 
             
nstep 0       
toldfe 1.0d-12 
        
ixc 1

prtvol -1


spgroup 5
brvltt -1
acell  9.5323   5.6064   9.8536  Angstr
angdeg 90.0 110.667 90.0

ntypat 3
natom  20
natrd 11
typat  2*1 3*2 6*3
xred
      0.359 0.100 0.115
      0.135 0.037 0.372
      0.000 0.000 0.000
      0.254 0.062 0.757
      0.500 0.096 0.500
      0.144 0.257 0.106
      0.346 0.363 0.415
      0.365 0.276 0.915
      0.100 0.015 0.838
      0.400 0.169 0.672
      0.149 0.405 0.630

znucl  83 25.0 8.0  # for Bi, Mn, O


I tried to set 'brvltt 0' and abinit said it will be 40 atoms (not 20 atoms).

Thanks,
   jess

-- 
Pierre-Matthieu Anglade