hello everybody
I find that POTCAR of Hydrogen have several option
they are "H0.5" "H0.75" "H1.0" "H1.25" "H1.50"
it's mean different ZVAL of POTCAR
For III / V saturated system,It should be use the H-0.75 POTCAR.
My problem is
1.If I want to calculate Si-H saturate surface
Should I use which one of these option?
2.What's the "H-1.25" ,"H1.50" mean?
How do I know what kind of H-POTCAR should be use for arbitrary system?
Some problem about H-POTCAR option
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rukai
Some problem about H-POTCAR option
Last edited by rukai on Mon Aug 10, 2009 11:41 am, edited 1 time in total.
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support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Some problem about H-POTCAR option
Hi,
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