hi all,
I am planning to run calculations with the PBE functional. According to the on-line vasp manual, it is sufficient to set GGA=PE and have the appropriate POTCAR file. But in the pdf version of the manual, it says that GGA=PE flag is for VASP 4.5 and older versions. If I am planning to run it with vasp 5.2, how do I go about this? Do I still set GGA=PE, or else don't do anything and VASP will just figure out from the POTCAR file? Also, for PBE calculations, is it advantageous to set VOSKWON to 1? (According to the manual, it is recommended in particular for PW91.)
Thanks a lot.
PBE calculations
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apple
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PBE calculations
Last edited by apple on Tue Nov 02, 2010 4:16 pm, edited 1 time in total.
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forsdan
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PBE calculations
Use the potentials generated with PBE (in the directory potpaw_PBE) when you are using the PBE functional. GGA=PE does not have to be set in addition.
For PBE, the Vosko-Wilk-Nusair spin-interpolation for the correlation part is used by default so you don't need to set VOSKOWN = 1.
Cheers,
/Dan
For PBE, the Vosko-Wilk-Nusair spin-interpolation for the correlation part is used by default so you don't need to set VOSKOWN = 1.
Cheers,
/Dan
Last edited by forsdan on Tue Nov 02, 2010 8:24 pm, edited 1 time in total.
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apple
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PBE calculations
Thanks Dan. As always.
Last edited by apple on Tue Nov 02, 2010 11:19 pm, edited 1 time in total.