Dear all,
I am doing some neb calculations on a surface H2S adsorption system with espresso 4.2.1. These calculations have taken me much time. I think If I increase path_thr, I could save some time The default setting of this parameter is 0.0500 eV / A. If I increase the value to 0.1000 eV / A, can I get an accurate result? Any suggestions are welcomed! Thanks Weyl ==================================================================== Weyl Fang Graduate student State Key Laboratory of Materials-oriented Chemical Engineering Nanjing University of Technology, 210009, Nanjing, China ******************************************************************** Email: <mailto:weylfang at gmail.com> weylfang at gmail.com / <mailto:fangwei111 at 163.com> fangwei111 at 163.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/20110225/06833abc/attachment.htm
