[Pw_forum] what's the difference between 'md' in pw.x and cp.x

[Huiqun Zhou]

'md' in PWscf may most likely be BOMD.


Zhou Huiqun
  ----- Original Message ----- 
  From: vega lew 
  To: PWSCF Forum 
  Sent: Monday, June 22, 2009 4:39 PM
  Subject: [Pw_forum] what's the difference between 'md' in pw.x and cp.x


  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  
  ****************************************************************************************************************** 



------------------------------------------------------------------------------


  _______________________________________________
  Pw_forum mailing list
  Pw_forum at pwscf.org
  http://www.democritos.it/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090622/69a563c7/attachment.html>