[Pw_forum] Fwd: Ag.pbe-dn-rrkjus_psl.0.1.UPF

[fatih.ersan at adu.edu.tr]

Dear Andrea and Filipe, 

Thanks for your helps. As i understand this PP is suitable for only Ag surfaces. 

Sincerely yours. 

Fatih 

----- Original Message -----





----- Original Message -----

From: "Filipe Camargo Dalmatti Alves Lima" <flima at if.usp.br> 
To: dalcorso at sissa.it, "PWSCF Forum" <pw_forum at pwscf.org> 
Sent: Friday, April 4, 2014 3:56:29 PM 
Subject: Re: [Pw_forum] Ag.pbe-dn-rrkjus_psl.0.1.UPF 

Dear Faith, 

This paper has been published using Ag surfaces and QE pseudopotentials: 
Structure and Molecule–Substrate Interaction in a Co-octaethyl Porphyrin Monolayer on the Ag(110) Surface 
http://pubs.acs.org/doi/abs/10.1021/jp2011233 

It might help you designing your own system. 

Best, 

Filipe 




On Fri, Apr 4, 2014 at 9:23 AM, Andrea Dal Corso < dalcorso at sissa.it > wrote: 


As far as I know, this Ag PP is working, and should be fine for Ag 
surfaces. 

Andrea 


On Fri, 2014-04-04 at 13:15 +0300, fatih.ersan at adu.edu.tr wrote: 
> Dear A. Dal Corso: 
> 
> I want to use Ag atoms for my study, when i'm searching suitable pseudo-potentials(pp), i met Ag.pbe-dn-rrkjus_psl.0.1.UPF which has config='[Kr] 4d9.5 5s1.5 5p0.0'electronic configurations. Is your scope to generate this potential to examine catalytic activities or something like this? Can i use this PP to adsorb on any sheet? Could you help me for me to understand? 
> 
> Best wishes 
> 
> Fatih 
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> Pw_forum mailing list 
> Pw_forum at pwscf.org 
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-- 
Andrea Dal Corso Tel. 0039-040-3787428 
SISSA, Via Bonomea 265 Fax. 0039-040-3787249 
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it 


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-- 
_________________________________________ 
Filipe Camargo Dalmatti Alves Lima 
PhD Student 
University of São Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil. 
Phones: (11) 3091-6881 (USP) 
(11) 97408-2755 (Vivo) 

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