Description:

Fortran code that convert xyz-file to POSCAR file for VASP calculations
Compile the code:

gfortran mol2surface.f90 -o mol2surface.exe

For utilisation give the name of the xyz file:

./mol2surface.exe file.xyz

The code read also the info_vasp file that contains: Values of the box parameters and angles
a= 26.48795 !a along x-axis
b= 26.3264 !b along y-axis
c= 3.407662 !c along z-axis
alpha= 90 !alpha angle
beta= 90 !beta angle
gamma= 63.0 !gamma angle
Number of type of atoms in the xyz-file
4 !then give the type of atom
N
C
H
O
Then the code provide a POSCAR file that you can use for VASP calculations.

Contact:

Feel free to contact me if you have questions by clicking the email icon.

Author: Sylvain PITIE