QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Gundu on May 3, 2012, 05:50

Title: Problem in Geometry optimization
Post by: Gundu on May 3, 2012, 05:50

Dear sir,
 
In geometry optimization,with ATK-DFT i run the program by selecting various functional groups(LDA+U ,GGA+U LSDA+U) i face same problem even after increasing the Maximum points.Please give me detail information how to approach  with this functional  groups and adding I/p script of one of the program,please find attachment

Title: Re: Problem in Geometry optimization
Post by: zh on May 3, 2012, 06:17

For the B and N containing system, it is no necessary to apply the LDDA/GGA+U method since such system does not have strong correlation effect.