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when I use the command to generate my_psp pmg config -p D:\DFT\POTCAR\origin D:\DFT\POTCAR\MY_PSP
there is no problem and the folder contents of D:\DFT\POTCAR\MY_PSP is
As you can see, there is 6 origin POTCAR but only generate 5 new POTCAR dir.
When I use job = GenerateVaspInputJob(input_set="pymatgen.io.vasp.sets.MPRelaxSet", contcar_only=False) to generate vasp input file there will give an error :
OSError: You do not have the right POTCAR with functional='PBE' and label Ni_pv in your VASP_PSP_DIR. Paths tried: ['D:\\DFT\\POTCAR\\MY_PSP\\POT_GGA_PAW_PBE\\POTCAR.Ni_pv', 'D:\\DFT\\POTCAR\\MY_PSP\\POT_GGA_PAW_PBE\\Ni_pv\\POTCAR']
I check the source code which shows "potpaw_PBE": "POT_GGA_PAW_PBE". Which version of POTCAR is potpaw_PBE?
Hey @lihaojie87, it looks like VASP is now distributing these (from the portal) as "PAW POTCAR files: LDA & PW91 & PBE (outdated)" with the description:
The LDA, PW91 and PBE PAW datasets (snapshot: 05-05-2010, 19-09-2006 and 06-05-2010, respectively). These files are outdated, not supported and only distributed as is.
We're actively updating the POTCARs used at MP so this won't be an issue moving forwards
Python version
Python 3.12.0
Pymatgen version
2024.3.1
Operating system version
Windows
Current behavior
I have already downloaded the POTCAR into D:\DFT\POTCAR\origin and the folder contents is
when I use the command to generate my_psp
pmg config -p D:\DFT\POTCAR\origin D:\DFT\POTCAR\MY_PSP
there is no problem and the folder contents of D:\DFT\POTCAR\MY_PSP is
As you can see, there is 6 origin POTCAR but only generate 5 new POTCAR dir.
When I use
job = GenerateVaspInputJob(input_set="pymatgen.io.vasp.sets.MPRelaxSet", contcar_only=False)
to generate vasp input file there will give an error :I check the source code which shows
"potpaw_PBE": "POT_GGA_PAW_PBE"
. Which version of POTCAR is potpaw_PBE?Expected Behavior
Correctly generate vasp input files
Minimal example
No response
Relevant files to reproduce this bug
No response
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