Editing ShapeChange.tgz (section)

== RUNNING THE PROGRAM ==


-) To run the program, you have to be in a directory where there is the POSCAR file (in DIRECT COORDINATES) you want to "shape".
Simply type:
          
        x.ShCh

and the get the output (see below).

-) INPUT: 1) POSCAR (DIRECT COORDINATES) 2) new_shape.dat  
  
The file "new_shape.dat"  is characterized by 4 raws (an example is reported below).

  1.0   --> new lattice costant
   13.07000  0.00000 13.07000  
   13.07000 13.07000  0.00000   --> new lattice vectors
    0.00000 13.07000 13.07000

-) OUTPUT: the output file is called "new_shape.POS", and it is basically a new POSCAR file (in DIRECT COORDINATES!)