The usage of get_site_orbital_dos(site: PeriodicSite, orbital: Orbital)

[xinting1118]

I'm problems encountered in the use of pymatgen. Ask how the get_site_orbital_dos(site: PeriodicSite, orbital: Orbital) function in the pymatgen.electronic_structur.dos module outputs the orbital projected density of state of several atoms. How to enter multiple atoms in Site parameter.

POSCAR                                  
   1.00000000000000     
     6.3242001533999996    0.0000000000000000    0.0000000000000000
    -3.1621000766999998    5.4769179913999997    0.0000000000000000
     0.0000000000000000    0.0000000000000000   30.4978008269999989
   Mo   S 
     4     8
Direct
  0.3333300050000005  0.1666699949999995  0.5000000000000000
  0.3333300050000005  0.6666700239999983  0.5000000000000000
  0.8333299760000017  0.1666699949999995  0.5000000000000000
  0.8333299760000017  0.6666700239999983  0.5000000000000000
  0.0000000000000000  0.0000000000000000  0.4485599989999969
  0.0000000000000000  0.5000000000000000  0.4485599989999969
  0.5000000000000000  0.0000000000000000  0.4485599989999969
  0.5000000000000000  0.5000000000000000  0.4485599989999969
  0.0000000000000000  0.0000000000000000  0.5514400010000031
  0.0000000000000000  0.5000000000000000  0.5514400010000031
  0.5000000000000000  0.0000000000000000  0.5514400010000031
  0.5000000000000000  0.5000000000000000  0.5514400010000031

[DanielYang59]

Hi @xinting1118 thanks for asking.

Perhaps try this:

from pymatgen.electronic_structure.core import Orbital
from pymatgen.io.vasp.outputs import Vasprun


vasprun = Vasprun("./vasprun.xml")  # your vasprun.xml file 
site_indexes = (0, 1, 2)  # the indexes of sites you wish to extract
orbital = Orbital.s,  # the orbital you wish to extract

complete_dos = vasprun.complete_dos

site_dos = []
for idx in site_indexes:
    site_dos.append(complete_dos.get_site_orbital_dos(
        site=complete_dos.structure[idx],
        orbital=orbital,
    ))

Also the extracted CompleteDos is addable in case you want some combination of them, i.e. you can do:

new_dos = old_dos_0 + old_dos_1

Let me know how everything is going.