New functionals and their keywords
Posted: Wed Aug 24, 2011 1:09 am
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>
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>