[Pw_forum] RPA by PWscf

[Yunpeng Wang]

Date: Tue, 10 Jan 2012 21:13:40 -0800
From: bdslipun at gmail.com
To: pw_forum at pwscf.org
Subject: [Pw_forum] Fwd: sn calculation



---------- Forwarded message ----------
From: bhabya sahoo <bdslipun at gmail.com>
Date: Tue, Jan 10, 2012 at 11:52 AM

Subject: sn calculation
To: PWSCF Forum <pw_forum at pwscf.org>


i am a new user of quantum espressoi want study the alpha-beta transition of tin(Sn)
i found the phonon dispersion of alpha(diamond) structurebut for beta structure how can  find the phonon dispersion and vibrational energy


because i calculated the static calculation of beta tin having tetragonal cell (c/a=,546)and 4 atoms having position 0 0 0 , .5.5.5, 0.5.75,.5 0 .25



for phonon calculation what should my position of atoms so that i can get the vibrational energy from linear response theoryif i used the above i am getting 12 phonon branches  is it correct?

suggestions may help to know more about it   thanks















bd sahoobarc mumbai



_______________________________________________
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/20120111/8332bcde/attachment.html>