QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Gundu on May 2, 2012, 05:38

Title: Problem in geometry optimization
Post by: Gundu on May 2, 2012, 05:38

Dear sir,

In geometry optimization, with ATK-DFT I run the program by selecting various functional group(LSDA,GGA,LDA+U ext.)  after some time program terminated abnormally with warning message when i chosen LDA+U,LSDA+U,GGA+U,MGGA, SGGA+U ,SMGGA. But in other case of LSDA , GGA,LDA i got good results please give information who to approach with this failure functional groups


thanking you sir

Regards
Gundu