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[Pascal Boulet <pascal.boulet@univ-provence.fr>]

Hello,

You effectively put the 3 last atoms at the same position as the 3 
previous one. In detail:

0.00000000    -1.00000000   0.00000000 =  0.00000000     1.0000000   
0.00000000
1.00000000    -1.0000000    0.00000000 =  1.00000000     1.00000000  
0.00000000
-1.00000000    -1.00000000   0.00000000 = -1.00000000     1.00000000  
0.00000000


Atoms should not overlap so you have to change the coordinates (at 
least) of 3 atoms out of the 6 ones.

Hope this help
Pascal


venomdi2000@yahoo.com wrote:
> Dear all,
> 	     
> I try to simulate the catalytic activities of transition mmetals by putting
> transition metal between two MgH2. But, when I run my input file, the 
> following
> warning appears
>
>  chkinp: ERROR -
>   Atoms number   1 and   5 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.
>
> How to solve this problem?
>
> If there are any suggestions about the case I am working with, I will be very
> happy to hear..
> Thank you very much. I provide my input file below
>
>
>
> =====================================
> acell  3*10.18          # This is equivalent to   10.18 10.18 10.18
> rprim  1.00000  0.00000  0.00000
>        0.00000  1.00000  0.00000
>        0.00000  0.00000  1.00000
>
> #Definition of the atom types
> ntypat 3          # There is only one type of atom
> znucl 1 12 21          # The keyword "znucl" refers to the atomic number of 
> the
>
> 		  # possible type(s) of atom. The pseudopotential(s) 
> 		  # mentioned in the "files" file must correspond
>                   # to the type(s) of atom. Here, the only type is Silicon.
> 			 
>
> #Definition of the atoms
> natom 7           # There are two atoms
> typat 3 2 1 1 2 1 1      # They both are of type 1, that is, Silicon.
> xred              # This keyword indicate that the location of the atoms
>                   # will follow, one triplet of number for each atom
>      0.00000000     0.00000000     0.00000000
>      0.00000000    -1.00000000     0.00000000
>      1.00000000    -1.0000000      0.00000000
>     -1.00000000    -1.0000000      0.00000000
>      0.00000000     1.00000000     0.00000000
>      1.00000000     1.00000000     0.00000000
>     -1.00000000     1.00000000     0.00000000
>
> #Definition of the planewave basis set
> ecut  8.0         # Maximal kinetic energy cut-off, in Hartree
>
> #Definition of the k-point grid
> kptopt 1          # Option for the automatic generation of k points, taking
>                   # into account the symmetry
> ngkpt  2 2 2     # Definition of the different grids
>  
>
>
> nshiftk 4         # of the reciprocal space (that form a BCC lattice !),
>                   # repeated four times, with different shifts :
> shiftk 0.5 0.5 0.5
>        0.5 0.0 0.0
>        0.0 0.5 0.0
>        0.0 0.0 0.5
>                   # In cartesian coordinates, this grid is simple cubic, and
>                   # actually corresponds to the
>                   # so-called 4x4x4 Monkhorst-Pack grid
>
>
>
> #Definition of the SCF procedure
> nstep 15          # Maximal number of SCF cycles
> toldfe 1.0d-6	  # Will stop when, twice in a row, the difference 
> 		  # between two consecutive evaluations of total energy 
> 		  # differ by less than toldfe (in Hartree) 
> diemac 12.0	  # Although this is not mandatory, it is worth to
>                   # precondition the SCF cycle. The model dielectric
>                   # function used as the standard preconditioner
>                   # is described in the "dielng" input variable section.
>                   # Here, we follow the prescription for bulk silicon.
> =====================================
>
>   

--
Dr. Pascal Boulet, Computational Chemist
University Aix-Marseille I
Laboratoire Chimie Provence, UMR6264
Centre Saint-Jerome, Bat. MADIREL
F-13397 MARSEILLE Cedex 20, France
Tel. +33 (0) 491 63 71 17 Fax. +33 (0) 491 63 71 11
courriel: pascal.boulet@univ-provence.fr
http://www.lc-provence.fr
http://allos.up.univ-mrs.fr/boulet