QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Gundu on May 14, 2012, 10:06

Title: Problem in geometry optimizati​on
Post by: Gundu on May 14, 2012, 10:06

Dear sir ,
 
   Optimization of geometry with ATK-SE i use both Extended huckel and Slater koster and i run the program(ribbon edges terminated by chlorine molecule) terminated abnormally with warning message which is shown below

-- ** Back Engine Exception 530 : The configuration has atoms in (nearly) identical positions.
** Location : symmetryoperations.h:186
** Location : src/math/symmetryoperations.h:186
This application has requested the Runtime to terminate it in an unusual way.
Please contact the application's support team for more information.

----
Please find the attachment of I/p  and o/p script file
 
 
Regards
From,
S. Kiran Kumar,

Title: Re: Problem in geometry optimizati​on
Post by: kstokbro on May 14, 2012, 22:26

There are no slaterkoster model for H, N, Cl, N systems, and you can not use Huckel for relaxation.
Your only option is to use DFT.