Dear all,
I'm running MD for water molcules using Vasp. I can find many POTCAR files regarding H atom, H , H_h , H.5 , H1.25and H1.5 for PAW pseudopotentials. What's the difference between them??
Thanks!!
POTCAR for H atom
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kawai_918
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POTCAR for H atom
Last edited by kawai_918 on Wed Jun 21, 2006 5:36 am, edited 1 time in total.
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bandy
POTCAR for H atom
If you do say Ge surfaces, you will not need H.5, H1.25, H1.5 but if you do calculations on say GaAs, InP surfaces, then you need them.
Last edited by bandy on Wed Jun 21, 2006 8:03 am, edited 1 time in total.
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admin
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POTCAR for H atom
H and H_h refer to the cutoff of the potentials, H0.5,... 1.25,.... denote PPs with different numbers of electrons, i.e., for H, pseudopotentials for partly charged H are available. Please grep for ZVAL in the respective POTCAR files to verify that.
Last edited by admin on Wed Jun 21, 2006 1:47 pm, edited 1 time in total.