[Pw_forum] Prep CI-NEB analysis for Espresso

[Jack Shultz]

I am attempting to simulate a H2O2 redox to O2 and H2O such as this
2 H2O2 --> O2 + H2O

I'm not sure exactly what I'm doing here. I'm trying to apply example 17
(proton transfer) to another reaction so I can understand how this works. If
you got a better reaction for me to learn on, I'm all ears.

I tried a couple pseudo potentials for Oxygen. Here are parameters for
Atomic species which I used
ATOMIC_SPECIES

H 1.00794 HUSPBE.RRKJ3

O 15.9994 O.LDA.US.RRKJ3.UPF
Then I get this error when I run it.
Warning: card O  15.9994  O.LDA.US.RRKJ3.UPF ignored
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from read_cards : error #         1
     wrong index in ATOMIC_POSITIONS
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080112/683ba314/attachment.htm 
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: test
Url: http://www.democritos.it/pipermail/pw_forum/attachments/20080112/683ba314/attachment.txt 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: H2O2.in
Type: application/octet-stream
Size: 1896 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20080112/683ba314/attachment.obj 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: H2O2.out
Type: application/octet-stream
Size: 578 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20080112/683ba314/attachment-0001.obj