Author Topic: Pseudopotentials with fractional charge  (Read 2636 times)

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Offline Peraz

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Pseudopotentials with fractional charge
« on: September 5, 2016, 12:15 »
Hi,
What  pseudopotential with fractional charge for hydrogen atom are available in quantumwise? the only one I can find is FHI LDA .pz but I need to use more accurate pseudopotentials like HGH or sg15,

are there any other pseudopotential with fractional charge available in quantumwise?

Regards,

Offline Anders Blom

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Re: Pseudopotentials with fractional charge
« Reply #1 on: September 5, 2016, 19:55 »
The FHI pps are fine for hydrogen for the purpose of passivation, no need to go to SG15 :)

Offline Peraz

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Re: Pseudopotentials with fractional charge
« Reply #2 on: September 6, 2016, 08:09 »
So is it OK if I use HGH or other pseudopotentials for any atoms in my system while using  FHI pps for the passivating hydrogens of the the same system?

Offline Jess Wellendorff

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Re: Pseudopotentials with fractional charge
« Reply #3 on: September 6, 2016, 08:32 »
Yes, that is no problem!