The ABINIT Users Mailing List ( CLOSED )

[bond james <champbond1983@gmail.com>]

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