[Wien] supercell Error reading file:

[Jeff Spirko]

Ravi,

The format of the struct file got corrupted slightly.
Remove one space before "NPT" each time it occurs.

By the way, your RMTs are too great, according to "x nn".

Regards,
-Jeff Spirko

On Tue, Mar 08, 2005 at 03:23:12PM +0100, Ravindran Ponniah wrote:
> 
> Hello,
> 
> 	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
> 
-- 
Jeff Spirko   spirko at lehigh.edu   spirko at yahoo.com   WD3V   |=>

The study of non-linear physics is like the study of non-elephant biology.

All theoretical chemistry is really physics;
and all theoretical chemists know it. -- Richard P. Feynman