Dear Paolo, Well, I find the constrains did not take effect when using bfgs method.
I think at least a warning should be added to the program, so that we could see something is wrong from the output. best, vega On 09/21/10 21:37, Paolo Giannozzi wrote: > vega lew wrote: > >> I am not sure. But when I specify the 'ion_dynamics = 'bfgs' ,', the >> relax calculation could run smoothly. > of course it does, but does it enforce constraints? > -- ================================================ Vega Lew ( weijia liu) Graduate student State Key Laboratory of Materials-oriented Chemical Engineering Nanjing University of Technology, 210009, Nanjing, China *************************************************************** Email: vegalew at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, China *************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100922/0f3aa51c/attachment.htm
