Hi, this is the second question about charge splitting following the previous one
(https://www.researchgate.net/post/How_to_split_charge_density_of_spin_up_down_from_PARCHG_CHGCAR_file_VASP)
I succeeded in splitting CHGCAR file into CHGCAR_up and CHGCAR_down thanks to others' comments,
However, I'm still confused of splitting PARCHG into PARCHG_up and PARCHG_down
My system has total 105 atoms.
My CHGCAR file has the following structure
- coordinate information (including cell)
- charge density of spin up + spin down (2985984 rows with 5 columns) - my charge density box has 216 x 320 x 216
- augmentation occupancies 1 138 (from 1 to 105) - I don't know what it is but maybe related to the number of atoms
- 105 numbers of 0.100000000000E+01 (also don't know what it is)
- charge density of spin up - spin down (2985984 rows with 5 columns)
- augmentation occupancies 1 138 (from 1 to 105)
However, when my PARCHG file has only
- coordinate information (including cell)
- 1492992 rows with 10 columns of data.
So my CHGCAR file has (2985984*5) x 2 charge density data
but my PARCHG file has (1492992*10) charge density data.
It seems PARCHG file has only half of charge density information than CHGCAR file which means it doesn't have enough information to be splitted into spin up and spin down.
Could you let me know about structure of PARCHG?
(like what kind of data is written?)
or could you help me to split PARCHG into PARCHG_up and PARCHG_down?
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