Correct pseudopotentials for METAGGA

[xin_li3]

Hello,

I would like to utilize the METAGGA=SCAN setting, but I see on the vaspwiki that I need to be sure my POTCAR files include information on the kinetic energy density of the core-electrons. I tried using the command "grep kinetic POTCAR" to assess whether or not my POTCAR contains this information, and it seems like it may not. From this command, the output is:
Error from kinetic energy argument (eV)
Error from kinetic energy argument (eV)
kinetic energy-density
This is not the output vaspwiki says I should get.

My question is, could you direct me to the correct pseudopotential to download from the vasp portal: https://www.vasp.at/vasp-portal/

If helpful, I have also uploaded the POTCAR I referenced. Thank you for your help.

[martin.schlipf]

Please use these pseudopotentials
PAW POTCAR files: PBE version 54 (recommend)

The Fe one should have the following identifier
SHA256 = cd5a22d9368cc8b5cc476bea79732366149640da08ac9009b0e1b7fc627eea28
and when you grep kinetic you should get the following output

Code: Select all

   Error from kinetic energy argument (eV)
 kinetic energy density (partial)
 kinetic energy-density
 mkinetic energy-density pseudized

[xin_li3]

Thank you for your response. I have found and downloaded the recommended POTCARS now. I notice there is an additional PSCTR file associated with each POSCAR, which I have not seen or used before. It seems the information in the PSCTR file is also contained in the POSCAR file. Do you think it is ok if I remove the PSCTR files or do they have some utility? Thank you.

[martin.schlipf]

The PSCTR files are not needed for a VASP calculation. There use is to regenerate the POTCAR files, but this is not something a user should typically do.

[xin_li3]

Something strange seems to have happened after I downloaded the pseudopotentials. It seems like they may have come with some protections, and I am unable to move them into new folders, copy them, rename or delete them despite that they are contained in my home folder. Do you have an idea about what is going on? Thank you.

[martin.schlipf]

For your own safety, the pseudopotentials are read-only. In this way, we prevent accidental removal or changes. This applies to the folders containing the pseudopotentials as well, so you cannot create a new file in any of the directories. However, you should be able to copy the pseudopotentials to a different directory or use cat to concatenate two or more of them.
Of course you can also overwrite these safety precautions by chmod if that is really what you want.