The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <xavier.gonze@uclouvain.be>]

Dear Andrey,

Note that acell is the size of your 2x2x2 cell, and that the xred are  
given
with respect to that 2x2x2 cell. My guess is that your xred should be
xred  0.0    0.0    0.0
          0.25 0.25  0.25
          0.25 0.25  0
          0.25 0       0.25
          0       0.25 0.25
Or, alternatively, you should give the positions of the atoms using  
xcart.

Xavier


On 25 Dec 2008, at 05:24, Andrey Chibisov wrote:

> Hello, Dear colleagues!
> I'm calculation of the cubic BaTiO3 with 2x2x2 cell. But log file  
> write:
> chkinp: ERROR -
>  Atoms number   1 and  16 are located at the same point of the unit  
> cell
>  (periodic images are taken into account).
>  Action: change the coordinate of one of these atoms in the input  
> file.
>
> Can you help me?
> My input file:
>
> #BaTiO3 2x2x2
>
> # opcell  1
> # ionmov  3
> # dilatmx 1.05
>  ecutsm  0.5
>
> acell   3*15.000943
> # rprim   1 0 0 0 1 0 0 0 1
> nsym 1
>
> diemac 12.0d0
> diemix 1.0d0
> ecut 25
> enunit 1
> # intxc 1
>
> #k-point
> nkpt  4
> kpt  0.0 0.0 0.0
>     0.5 0.0 0.0
>     0.5 0.5 0.0
>     0.5 0.5 0.5
> wtk  1/8 3/8 3/8 1/8
> ngkpt 1 1 1
>
> natom  40
> nband 98
> # ntime 500
> nstep 500
> # nsym 1
> ntypat  3
> occopt  1
> nsppol  2
>
> #Here is the object
> xred   .00000000000000D+00   .00000000000000D+00   .00000000000000D+00
>          .50000000000000D+00   .50000000000000D+00   .50000000000000D 
> +00
>          .50000000000000D+00   .50000000000000D+00   .00000000000000D 
> +00
>          .50000000000000D+00   .00000000000000D+00   .50000000000000D 
> +00
>          .00000000000000D+00   .50000000000000D+00   .50000000000000D 
> +00
>
> natrd 5  # 5 coordinates to be read
> nobj 1   # Just one object
> objan 5  # 5 atoms in this object
> objaat 1 2 3 4 5 # Here are the ID numbers of the atoms of the object
> objarf 2 2 2 # Repeated 8 times
> objatr  0.0000000000  0.0000000000  0.0000000000    #No initial  
> translation
>         7.5004715000  0.0000000000  0.0000000000    #Translation of  
> the first repetition factor
>         0.0000000000  7.5004715000  0.0000000000    #Translation of  
> the second repetition factor
>         0.0000000000  0.0000000000  7.5004715000     #Translation of  
> the third repetition factor
>
> toldfe 1.0d-6
> typat  1 2 3 3 3
>  znucl 56  22  8
>
> --
> Andrey Chibisov.
> Structural Ceramics Laboratory
> Institute of Geology and Nature Management
> Far Eastern Branch of Russian Academy of Sciences