Hello,
Does anybody know where we can find a GGA pseudopotential for deuterium?
Thanx for your help,
deuterium pseudopotential
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davidloffreda
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deuterium pseudopotential
Last edited by davidloffreda on Fri Mar 18, 2005 10:21 am, edited 1 time in total.
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admin
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deuterium pseudopotential
As D has one valence electron as H, just change POMASS in POTCAR to 2.000
Last edited by admin on Mon Apr 11, 2005 1:35 pm, edited 1 time in total.