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.
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New functionals and their keywords
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Dr Vitaly V. G. Chaban
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New functionals and their keywords
Last edited by Dr Vitaly V. G. Chaban on Wed Aug 24, 2011 1:09 am, edited 1 time in total.
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admin
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New functionals and their keywords
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.
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.
Last edited by admin on Wed Aug 31, 2011 4:32 pm, edited 1 time in total.