Actually, I want to re produce the Fig 7 of the following article.PRB 39,7705, 1989.http://users-phys.au.dk/nec/Papers/necPRB2/PRB397705.pdf
--- On Sat, 9/3/11, Mohammad Khazaei <[email protected]> wrote: From: Mohammad Khazaei <[email protected]> Subject: Re: [SIESTA-L] Pressure_Volume_Calculations To: [email protected] Date: Saturday, September 3, 2011, 8:53 PM 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 ....................................................................... ~
