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[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

you did not specify all of the typat entries, as the second error notes.

Matthieu

On Wed, Oct 7, 2009 at 11:26 AM, bond james <champbond1983@gmail.com> wrote:
> hi 2 all,
>  I am a new user to Abinit and Sir i want to make a structure of YVO4. I
> have read the input files and tried to make it with the following inputs but
> not successfully. when i am running my file i am getting error as
>
> inread : ERROR -
>   Attempted to read ndig=     4 integer digits,
>    from string(1:ndig)= XRED, to initialize an integer variable
>
>  inarray :
>   An error occurred reading data for keyword " TYPAT",
>     looking for       24 array elements.
>
>  inarray : ERROR -
>   There is a problem with the input file : maybe
>   a disagreement between the declared dimension of the array,
>   and the number of data actually provided.
>   Action : correct your input file !
>
> Please help. my input file is listed below.
>
> acell  13.451076 13.451076 12.451076
> angdeg  90 90 90
>     # The keyword "acell" refers to the
>                   # lengths of the primitive vectors (in Bohr)
>  # angles b/w lattice a,b,c
>
> #Definition of the atom types
> ntypat 3          # There is 3 type of atoms
> znucl 39 23 8           # 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. 1st-->Y, 2nd-> V and 3rd--> O in
> my sequence.
>
>
> #Definition of the atoms
> natom 24           # There are total 24 atoms
> typat 1 2  3 3 3 3        # like in BaTiO3 it is given 1 2 3 3 3 ... i
> followed the manual and give this input (i am confused here , i think here
> is my mistake )
> xred                # This keyword indicates that the location of the atoms
>
>     0.0      0.0     0.0
>     0.5      0.5     0.5
>     0.0      0.5     0.25
>     0.5      0.0     0.75
>      0.0     0.0     0.5
>      0.0     0.5     0.75
>      0.5     0.5     0.00
>      0.5     0.0     0.25
>      0.00   0.303  0.930
>      0.00   0.697  0.930
>      0.00   0.197  0.320
>      0.00   0.803  0.320
>      0.197  0.00   0.680
>      0.197  0.50   0.570
>      0.303  0.00   0.07
>      0.303  0.50   0.180
>      0.803  0.00   0.68
>      0.697  0.00   0.070
>      0.803  0.50   0.57
>      0.697  0.50   0.180
>      0.50   0.197  0.43
>      0.50   0.303  0.820
>      0.50  0.697   0.820
>      0.50  0.803   0.430
>



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Phone : +32 4 366 90 17
Fax   : +32 4 366 36 29

Mail : matthieu.jean.verstraete@gmail.com