[Pw_forum] pseudo hydrogen of 1.75 charge

[Bipul Rakshit]

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.mattioli at 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.
>
>
>
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> Giuseppe Mattioli
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-- 
Dr. Bipul Rakshit
Research Associate,
Institute of Physics (IOP),
Bhubaneswar- 751 005
Orissa
India
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