dear Giuseppe, Thanks for your suggestion. Actually what I understand that for ZnO NW (nano-wire) pseudo-H of 1.5 (Zn) and 0.5 (O), but I have a metal Au, is at the top of the ZnO-NW. So for Au, what I need? 0.75 pseudo-H or 1.75?
thanks On Mon, Mar 2, 2015 at 3:09 PM, Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > > > Dear Bipul Rakshit > > AFAIK the 0.50 and 1.50 pseudo-H atoms represent the best choice for > saturation of II-VI semiconductor dangling bonds. I've used the > corresponding vbc norm-conserving pseudopotentials to saturate ZnO clusters > with satisfactory results. If you really need a 1.75 H PP, you cannot > obtain it by using ld1.x, I suppose. You may try to ask the author of the > vbc PPs, who is Paolo Giannozzi, but only if you have *very sound* reasons > to use them...:-) > > HTH > > Giuseppe > > > > On Sunday, March 01, 2015 12:51:33 AM Bipul Rakshit wrote: > > > Dear PWSCF users, > > > I am doing ZnO nano wire calculation with some metals in interface. I > need > > > a pseudo hydrogen of 1.75 charge. In quantum espresso site, pseudo > > > Hydrogen till 1.50 charge is there. > > > So if anybody have it please let me know. > > > > ******************************************************** > > - Article premier - Les hommes naissent et demeurent > > libres et ègaux en droits. Les distinctions sociales > > ne peuvent être fondèes que sur l'utilitè commune > > - Article 2 - Le but de toute association politique > > est la conservation des droits naturels et > > imprescriptibles de l'homme. Ces droits sont la libertè, > > la propriètè, la sùretè et la rèsistance à l'oppression. > > ******************************************************** > > > > Giuseppe Mattioli > > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > > v. Salaria Km 29,300 - C.P. 10 > > I 00015 - Monterotondo Stazione (RM) > > Tel + 39 06 90672836 - Fax +39 06 90672316 > > E-mail: <giuseppe.matti...@ism.cnr.it> > > http://www.ism.cnr.it/english/staff/mattiolig > > ResearcherID: F-6308-2012 > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Bipul Rakshit Research Associate, Institute of Physics (IOP), Bhubaneswar- 751 005 Orissa India
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