QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Gundu on April 4, 2012, 07:46

Title: optimization problem in ATK-SE
Post by: Gundu on April 4, 2012, 07:46

Dear sir,

In geometry optimization of boronnitride nano ribben(BNNR) for edge functionalization(cl2,F2) with ATK-SE(11.8.2), i run the program by using Extended Huckle and Slater-koster models seperately by choosing the various poisson solver(FFT,FFT2D,Multi-grid) without NO-SCF iteratrion after some time program terminated  abnormally with worning message,i am sending this message  given below

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

Thanking you sir

Regards
khatri

Title: Re: optimization problem in ATK-SE
Post by: Anders Blom on April 4, 2012, 07:57

This message means that you have run out of the memory. Slater-Koster models don't use that much memory, so either you have really many atoms, very little RAM, or perhaps there is some numerical accuracy setting in the input script that could be lowered to allow the simulation to run.

Title: Re: optimization problem in ATK-SE
Post by: Gundu on April 4, 2012, 13:11

Thank you sir for given information

Title: Re: optimization problem in ATK-SE
Post by: kstokbro on April 4, 2012, 21:51

Note that only the slaterkoster models with pair potentials can be used for optimizations