[CPMD-list] problems with surface

[artewari]

Dear Apsi:


I am Arvi. Sorry for the delay. Was busy with some classes. 


 


Thank you for your suggestions. I will correct.  BTW, I have another doubt.


Is it possible to use two different type of psuedopotentials in one calculation. I mean, I want to calculate, the adsorption of CH2=cH-Cl over bimetallic surface. Is it possible to use, Goedecker type pseudopotentials as well as TM type PP in the input CPMD file? What  modification i hvae to do? Is there any difference in the energy values?


Greetings,


Arvi.




cpmd-list at cpmd.org wrote:




Hello ?,

Two or more atoms are on top of each other as you have set also the
periodic replicas. Please remove them (e.g. atoms R_1, which is
obtained with the translation R_1 + A_1; A_1 = first basis vector, R_1
= atomic coordinates), for example the fifth and sixth copper atoms.
Also you have a metallic system, so it might be easier to use the free
energy functional.

Greetings,

apsi

> From: "artewari" 

Get Your Private, Free E-mail from Indiatimes at  http://email.indiatimes.com
Buy the best in Movies at http://www.videos.indiatimes.com
Bid for Air Tickets @ Re.1 on Air Sahara Flights. Just log on to http://airsahara.indiatimes.com and Bid Now !
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030314/f74022f2/attachment.html