[Pw_forum] pseudo hydrogen of 1.75 charge

[Giuseppe Mattioli]

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                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM)          
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