ShapeChange.tgz

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INSTALLATION STEPS

First of all, download the program:

      File:ShapeChange.tgz

uncompress it and compile it: f95 ShapeChange.f -o x.ShCh. Place it in a directory of your choice (for simplicity, named directory A).

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!)