deuterium pseudopotential

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davidloffreda
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deuterium pseudopotential

#1 Post by davidloffreda » Fri Mar 18, 2005 10:21 am

Hello,

Does anybody know where we can find a GGA pseudopotential for deuterium?

Thanx for your help,
Last edited by davidloffreda on Fri Mar 18, 2005 10:21 am, edited 1 time in total.
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deuterium pseudopotential

#2 Post by admin » Mon Apr 11, 2005 1:35 pm

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.
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