Dear VASP team,
There are some DFT programs which are capable of producing self-consistent DFT energy with one selected functional and at the same time supply non self-consistent DFT energies in the output for the other functionals which are available for the programs.
ex. If we select PW91 functional for the calculations it also produce non self-cocnsistent energies for say, PBE,RPBE etc.
Is this kind of option is available in the current version of the VASP ? if not, Would it available in future versions ?
thanks in advance
Best regards
Krishna Mohan G P
Theor Chem
University of Leiden
non self-consistent DFT energies in VASP
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gpkmohan
non self-consistent DFT energies in VASP
Last edited by gpkmohan on Tue Apr 14, 2009 12:08 pm, edited 1 time in total.
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support_vasp
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Re: non self-consistent DFT energies in VASP
Hi,
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