Dear all, I want to perform ab initio molecular dynamics calculation via Q-E. I found both cp.x and pw.x could undertake this calculation. I wonder what's the difference between 'md' in pw.x and cp.x, and if I could achieve the same final geometry for same systems (the coordinates of atoms, temparature, box dimensions and K-ponits etc. are exactly the same) by this two methods. Do you think both 'md' calculation in pw.x and 'cp' in cp.x could be regard as the 'Car-Parrinello Molecular Dynamics' calculation and do the almost the same thing as the 'CPMD' codes copyrighted jointly by IBM Corp.
thank you for reading best, vega -- ================================================================================== Vega Lew ( weijia liu) PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China ****************************************************************************************************************** Email: vegalew at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China ****************************************************************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090622/489dd607/attachment.htm
