Dear Adam and Marcos,
Thank you very much for your reply.
The system that I am testing is 'electrode(Au) + Au wire with H
+ electrode(Au)'. Totally there are about 30 Au and 5 H atoms.
The electric field is from 0.1 V/Ang to 2.0 V/Ang in z direction.
Is it big enough?
Best regards,
ping
Ping,
What kind of system are you trying to optimize?
Marcos
On Thu, 5 Aug 2004 12:12:07 +0300, Adam Foster wrote
Ping,
it works for me - are you sure the field is not so small that it has
no
effect on geometry?
Cheers,
Adam
CUI Ping wrote:
Dear all,Who has any experience in doing geometry optimization(CG)
with
theexternal electric field? It seems that "%block
ExternalElectricField"doesn't work. I'v always obtained the same final
optimized geometrieswith any input.Your help would be greatly
appreciated.Best regards,Ping
--Adam Foster | Laboratory of PhysicsTel. +358-(0)9-4513103 | Helsinki
University of TechnologyEmail [EMAIL PROTECTED] | P.O. Box
1100http://www.fyslab.hut.fi/~asf | FIN-02015 HUT, Finland
Marcos Verissimo Alves
Departamento de Fisica
Universidade Federal de São Carlos
São Carlos, SP - Brasil
***********************************
Marcos Verissimo Alves
Physics Department
Universidade Federal de Sao Carlos
São Carlos, SP - Brazil
