I am not sure. But when I specify the 'ion_dynamics = 'bfgs' ,', the relax calculation could run smoothly. And the output file reported bfgs steps as common relax calculation.
best, vega On 09/21/10 20:39, Paolo Giannozzi wrote: > vega lew wrote: > >> I found when I specified BFGS method, the 'relax' calculation also could >> run smoothly. Do you think the BFGS method rather than Damped MD is OK >> for the 'relax' calculation with 'distance' constrains? > are constraints implemented in bfgs? > > P. -- ================================================ 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/20100921/5a463b3d/attachment.htm
