Dear Michael, Please look at the following commands in the manual. If you use them, you can perform optimization under a certain pressure.
MD.TypeOfRun = CG Md.VariableCell = .true. MD.TargetPressure = 15.0 GPa Sincerely yours, Mohammad On Sep 4, 2011, at 12:05 AM, Michael Shin wrote: > Thanks Sushil, > I know that we can do it from E-V, but I want to see the transition volume, a > jump in PV curves. I would like to do calculations on Pressure vs volume. > because we know at transition there is jump in the volume, there are many > articles in the literature which do PV calculations. > Any Idea? > > > --- On Sat, 9/3/11, Sushil Auluck <[email protected]> wrote: > > From: Sushil Auluck <[email protected]> > Subject: Re: [SIESTA-L] Pressure_Volume_Calculations > To: [email protected] > Date: Saturday, September 3, 2011, 9:42 AM > > hi, > calculate Energy vs Volume. then using P= -dE/dV gives you pressure P. > s.auluck > > > Hi, > > How to perform explicitly Pressure vs Volume or Pressure vs Energy > > calculations to see the transition pressure. I know one can use prof. > > Apostnik's tool to find the transition pressure from E-V calculations, but > > I want P-V or P-E calculations with SIESTA. How to do this? > > Mic. > > > > > ....................................................................... > Prof. Sushil Auluck Phone:+91-512-6797092/6148 > Department of Physics +91-512-6798177(Home) > Indian Institute of Technology Cell :+91-9305548667 > Kanpur 208016 (UP) Fax :+91-512-6790914 > India E-mail:[email protected] > ...............................................:[email protected] > http://www.iitk.ac.in/phy/People/phy_facvis.html > http://www.iitk.ac.in/phy/New01/profile_SA.html > ....................................................................... > ~
