Hi,
I am wondering what set of PAW pseudopotentials should be used in combination with AM05 (GGA=AM) functional calculations. Is VASP supplying AM05 specific pseudopotentials for the elements?
I tried to use myself PAW_PBE pseudopotentials with AM05 but the calculations faced severe convergence problems. Since then I had been wondering there should be a right set of pseudopotentials, available, for AM05.
I would appreciate if "admin" specifically comments on this issue, for which thanks in advance.
Regards,
Sankh
<span class='smallblacktext'>[ Edited ]</span>
What PAW pseudopotentials for AM05 functionals?
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sankh
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What PAW pseudopotentials for AM05 functionals?
Last edited by sankh on Mon Jan 31, 2011 12:48 pm, edited 1 time in total.
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admin
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What PAW pseudopotentials for AM05 functionals?
there are no special PPs generated for the AM05 functional, please either use the PAW- LDA or the PBE PPs to start from. It may be helpful to reduce the mixing parameters. Please note however that there seem to be convergence problems for the AM05 functionals for systems which have a considerable amount of vacuum in the unit cell
Last edited by admin on Mon Jan 31, 2011 2:08 pm, edited 1 time in total.