ShapeChange.tgz: Difference between revisions
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Lbellarosa (talk | contribs) New page: == INSTALLATION STEPS == First of all, download the program: Image:ShapeChange.tgz uncompress it and compile it: ''f95 ShapeChange.f -o x.ShCh''. Place it in a directory of... |
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-) INPUT: 1) POSCAR (DIRECT COORDINATES) 2) new_shape.dat | -) INPUT: 1) POSCAR (DIRECT COORDINATES) 2) new_shape.dat | ||
The file "new_shape.dat" is characterized by 4 | The file "new_shape.dat" is characterized by 4 raws (an example is reported below). | ||
1.0 --> new lattice costant | 1.0 --> new lattice costant | ||
Revision as of 10:27, 23 October 2012
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!)