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 ....................................................................... ~
