Getting supercell information from primitive cell


#1

I am unable to get the supercell infromation by using following approach

get_all_sites = cif_structure_raw.get_sites_in_sphere(cif_structure_raw.cart_coords[i], bond_distance_maximum, include_index=True)

Where, bond_distance_maximum is 3 and cif_structure_raw is the structure. I want to get all information including the supercell/ periodic image of each site.

Could you please help me on this? Thanks in advance.


#2

Hi Hemanta,

Please post your pymatgen questions in the pymatgen google group: https://groups.google.com/forum/?fromgroups&nomobile=true#!forum/pymatgen

This forum isn’t indexed by google and its vital that people can search for questions/answers to pymatgen issues


#3

Slight amendment, from pymatgen.org:

For help with any pymatgen issue, consult Stack Overflow and if you cannot find an answer, please post a question with the tag “pymatgen”. Please note that the pymatgen Google group has been deprecated in favor of Stack Overflow.


#4

It seems Expert Pymatgen community Doesnot view Stack Overflow much. Its hard to get feedback from the community there.

Thanks. Will keep posting there.