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<DIV><FONT face=Arial size=2>'md' in PWscf may most likely be BOMD.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>Zhou Huiqun</FONT></DIV>
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<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=quantumdft@gmail.com href="mailto:quantumdft@gmail.com">vega lew</A>
</DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A title=pw_forum@pwscf.org
href="mailto:pw_forum@pwscf.org">PWSCF Forum</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Monday, June 22, 2009 4:39 PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Pw_forum] what's the difference
between 'md' in pw.x and cp.x</DIV>
<DIV><BR></DIV>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>******************************************************************************************************************
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