How to generate the VASP input files by using pymatgen

Dear Sir

I am trying to generate VASP input files by using pymatgen.
The following are the input python lines:

from pymatgen.ext.matproj import MPRester
from import MPRelaxSet
MP = MPRester("******")
a = MP.get_structure_by_material_id(“mp-19305”)
b = MPRelaxSet(a)
After running, the error comes out: “ValueError: No POTCAR for Ca_sv with functional PBE found.”

Before that, I have run the lines firstly:
pmg config -p E:\POT_GGA_PAW_PBE E:\xxxx
However, the following errors come out: “An error has occured. Message is [WinError 2] The system cannot find the file specified. Trying to continue…”
The structure of E:\POT_GGA_PAW_PBE directory is as following:

    |- Ac

and then I run
pmg config --add PMG_VASP_PSP_DIR E:\xxxx
The structure of E:\xxxx is as following:

  • xxxx
    ||- POTCAR.Ac
    ||- POTCAR.Ag
    ||- …

As have been shown in the example of pymatgen, the structure of resources directory should be

  • psp_resources
    ||- POTCAR.Ac_s.gz
    ||- POTCAR.Ac.gz
    ||- POTCAR.Ag.gz

    |- POT_GGA_PAW_PW91

    which are different from mine above, could anyone help me, Thank you very much!

Pymatgen questions belong in the pymatgen category. Please don’t keep moving this thread back to the MP category.

I have fixed this problem, it seems that the Potential files in my case is not standard.


i am meet this problem,could you tell me how to fix it?Thank you