MPRelaxSet.write_input


#1

Hello,everyone! I have met the next problem when I used MPRelaxSet.write_input() function:

OSError: You do not have the right POTCAR with functional PBE and label Fe_pv in your VASP_PSP_DIR

BUT I have done:("/home/steven/pymatgen/POT-54/PBE/" is the directory of Pseudopotentials)
pmg config -p /home/steven/pymatgen/POT-54/PBE/ /home/steven/pymatgen/my_psp
pmg config --add PMG_VASP_PSP_DIR /home/steven/pymatgen/my_psp

Who can help me for solving this problem? Thank you all!


MPRelaxSet.write_input error
#2

I’m not sure what’s going wrong, can you paste the contents of your /home/steven/pymatgen/my_psp and /home/steven/pymatgen/my_psp/PBE directories?


#7

Hi, dear friend:

the contents of my /home/steven/pymatgen/POT-54/PBE are:


and the content of /home/steven/pymatgen/my_psp is the directory /PBE/; the /PBE/ directory’s contents are POTCARs like POTCAR.Ac.gz.

Thank you!


#8

And the contents of home/steven/pymatgen/my_psp/PBE are:


#9

Hello,everyone! I have met the next problem when I used MPRelaxSet.write_input() function:

OSError: You do not have the right POTCAR with functional PBE and label Fe_pv in your VASP_PSP_DIR

BUT I have done:
pmg config -p /home/steven/pymatgen/POT-54/PBE/ /home/steven/pymatgen/my_psp
pmg config --add PMG_VASP_PSP_DIR /home/steven/pymatgen/my_psp

Note that “/home/steven/pymatgen/POT-54/PBE/” is the directory of Pseudopotentials

And the contents of home/steven/pymatgen/my_psp/PBE are:
psp1

Who can help me for solving this problem? Thank you all!


#10

Hi, it looks like there’s an issue with the directory names that pymatgen can recognize (they’re contained in the name_mappings variable in the pymatgen CLI. I’ll look into fixing this in pymatgen, but in the meantime, I’d just recommend copying the relevant directory to something that pymatgen can recognize.

So copy /home/steven/pymatgen/POT-54/PBE/ to /home/steven/pymatgen/POT-54/potpaw_PBE , rerun the pymatgen commands, and see if that fixes your issue.