How to generate the VASP input files by using pymatgen

pymatgen
1

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 pymatgen.io.vasp.sets import MPRelaxSet
MP = MPRester("******")
a = MP.get_structure_by_material_id(“mp-19305”)
b = MPRelaxSet(a)
b.write_input(".")
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:

  • POT_GGA_PAW_PBE
    |- Ac
    ||-POTCAR
    ||-…

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

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

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

  • psp_resources
    |- POT_GGA_PAW_PBE
    ||- 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!
2

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

3

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

Thanks!

4

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