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vaspin

esta.vaspBag.vaspin

vasp class to create INCAR, KPOINTS, POTCAR (if potentials are available) for a given POSCAR file in a new directory.

vasp

get INCAR, KPOINTS, POTCAR_* files for a given POSCAR file

get_kpoints_file(poscar_name=None, kgrid=None, centering=None)

get kponts file.

Parameters:

  • poscar_name –

    poscar file name

  • kgrid –

    kgrid list

  • centering –

    centering (Gamma or MP)

get_kgrid(poscar_name)

using def get_N1_N2_N3_in_MP_grid(posfile = None, location = None, l_metal_insulator = None return int(N1), int(N2), int(N3) from qeBag

get_POTCAR()

copy the POTCAR for each element by reading the element information from poscar

Note: location of POTCAR files for PBE functional are MUST

.. note:: try this from Kitchin site: 

----->
if fname is None:
    fname = os.path.join(self.directory, 'POTCAR')

with open(fname, 'wb') as potfile:
     for _, pfile, _ in self.ppp_list:
        pfile = os.path.join(os.environ['VASP_PP_PATH'], pfile)
        with open(pfile) as f:
            potfile.write(f.read())
----->

get_incar_file(poscar_name=None)

get INCAR file from poscar with automatic finding of KE cutoff by parsing POTCAR files