QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Gundu on May 5, 2012, 06:05

Title: Problem in Geometry Optimization(Device)
Post by: Gundu on May 5, 2012, 06:05

Dear sir,

In geometry optimization(Device) with ATK-SE i run the program by using Extended Huckel model and program terminated unusally with warning message ,actually problem in caluclating trasmission sectrum only.warning message  which is shown below

Calculating Transmission   :

** Back Engine Exception 1 : Dimension mismatch
** Location : complexmatrix.cpp:287


This application has requested the Runtime to terminate it in an unusual way.
Please contact the application's support team for more information'.

Find the attachment of I/p script file
Please give information regarding this
Regards,
Gundu

Title: Re: Problem in Geometry Optimization(Device)
Post by: Anders Blom on May 5, 2012, 10:20

Extended Huckel cannot be used for optimization.