Correct pseudopotentials for METAGGA
Posted: Tue Jun 07, 2022 7:21 pm
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.
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.