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New functionals and their keywords

Posted: Wed Aug 24, 2011 1:09 am
by Dr Vitaly V. G. Chaban
What keywords should be used in order to activate new functionals in VASP.5.X?

Assume I need AM05. According to the manual, in the INCAR, I add "GGA=AM" and in the POTCAR change "CA" to "AM" for all species, since otherwise VASP gives a warning. However, with this setup the energies are unphysical (positive) and the density never converges.

What is missed in the above setup, please? Is "GGA=AM" enough to magically switch the used functionals?

With PBE, the system is OK.

<span class='smallblacktext'>[ Edited ]</span>

New functionals and their keywords

Posted: Wed Aug 31, 2011 4:32 pm
by admin
DO NOT change anything in POTCAR, if you set GGA in INCAR, vasp will calculate the XC part of the potential accordingly during the scf runs.
The warning is written automatically if GGA is set to a different specifier as read from POTCAR, this is just to remind you that you have chosen adifferent XC type.