Dear all,<br><br>I want to perform ab initio molecular dynamics calculation via Q-E. I found both cp.x and pw.x could undertake this calculation.<br>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.<br clear="all">
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.<br>
<br>thank you for reading <br><br>best,<br><br>vega<br>-- <br>==================================================================================<br>Vega Lew ( weijia liu)<br>PH.D Candidate in Chemical Engineering<br>State Key Laboratory of Materials-oriented Chemical Engineering<br>
College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>******************************************************************************************************************<br>
Email: <a href="mailto:vegalew@gmail.com">vegalew@gmail.com</a><br>Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China <br>****************************************************************************************************************** <br>