Hello VASP'ers,
This is one for the more experienced crew I guess.
The GW PAW datasets often include more electrons than previously, in accordance with the recommendation to use as many electrons as computationally feasible in GW calculations. But I have noticed that for the 5d series, the PAW's never include the 4f states, despite them being higher in energy than both the 5p and 5s states, which are included. What is the rationale for this and has it been verified that they are in fact unimportant? And the follow-up question of physics: if the f's are unimportant, how come we need to include the even lower-lying s and p states...?
It is of course not much fun to include the f's in the 5d series (I know that from all-electron calculations), so it is great if it works this way, but it seems a little odd that it should.
Regards,
Torbj?rn Bj?rkman
4f states in GW PAW datasets
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Torbjorn
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4f states in GW PAW datasets
Last edited by Torbjorn on Fri Jul 05, 2013 11:43 am, edited 1 time in total.
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support_vasp
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Re: 4f states in GW PAW datasets
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