[Wien] supercell Error reading file:

[Peter Blaha]

Your struct file is not ok. All lines defining the atoms are wrong and
shifted to the rigth by one character.

Cr1         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 2   
     | delete one blank here !

I don't think it is the fault of sgroup, but your original struct file had
already this error.

 
> 	I am trying to use the supercell program for constructing a
> supercell (P from CXZ). I am getting the following error message when
> I use the struct file obtained from sgroup program. Do you know why the
> struct file generated from sgroup is incompatible with supercell?
> 
> ##
> cerius/mn/cerius/work2/ravi/vasp/vid/Cr3O8/A2.m/a2/tmp> x supercell
>  Program generates supercell from a WIEN struct file.
> 
>  Filename of struct file:
> t.struct
> 
>  Number of cells in x direction:
> 1
>  Number of cells in y direction:
> 1
>  Number of cells in z direction:
> 1
> 
>  Current structure has lattice type CXZ
>  Target lattice type will be P
> 
>  Add vacuum in x-direction for surface-slab [bohr]:
> 0
>  Add vacuum in y-direction for surface-slab [bohr]:
> 0
>  Add vacuum in z-direction for surface slab [bohr]:
> 0
> 
>  Fatal Error occured:
>  Error reading file: t.struct
>  Program terminated.
> ###
> 
> For reference I am enclosing herewith the struct which giving "Error
> reading file:".
> 
> 
> Best regards
> Ravi
> 
> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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