Re: [Wien] possible pressure-induced transition

2014-02-27 Thread Víctor Luaña Cabal
On Thu, Feb 27, 2014 at 02:31:21AM -0800, MAHDI SALMANI HIRMAND wrote: > Dear Dr. Stefaan, > Thanks for your reply. > Therefore, pressure-induced phases transition=(DeltaE)/(DeltaV) which > DeltaE=E2-E1 ( Energy of two phases at optimized Volume) and DeltaV=V2-V1( > Volume of two phases at optimi

[Wien] possible pressure-induced transition

2014-02-27 Thread MAHDI SALMANI HIRMAND
Dear Dr. Stefaan, Thanks again. Can you give me a simple example? With best, Mahdi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien

Re: [Wien] possible pressure-induced transition

2014-02-27 Thread Stefaan Cottenier
I found Energy (Ryd/atom) for different volume (bohr^3/atom) from EOS. then by using data within case.eosfitb i calculated H=E+PV. I converted the unit of Energy to Jules and Pressure to (Pa=N/m^2) and volume to (meter^3) till the unit of H be Jules. after that i plotted The Curve of H vs. Press

[Wien] possible pressure-induced transition

2014-02-27 Thread MAHDI SALMANI HIRMAND
Dear Dr. Steffan, Thanks, I did it. I found Energy (Ryd/atom) for different volume (bohr^3/atom) from EOS. then by using data within case.eosfitb i calculated H=E+PV. I converted the unit of Energy to Jules and Pressure to (Pa=N/m^2) and volume to (meter^3) till the unit of H be Jules. after tha

Re: [Wien] possible pressure-induced transition

2014-02-27 Thread Stefaan Cottenier
Therefore, pressure-induced phases transition=(DeltaE)/(DeltaV) which DeltaE=E2-E1 ( Energy of two phases at optimized Volume) and DeltaV=V2-V1( Volume of two phases at optimized volume) Is it correct? No. The phase transition does not happen from the optimized volume of phase 1 to the optimi

[Wien] possible pressure-induced transition

2014-02-27 Thread MAHDI SALMANI HIRMAND
Dear Dr. Stefaan, Thanks for your reply. Therefore, pressure-induced phases transition=(DeltaE)/(DeltaV) which DeltaE=E2-E1 ( Energy of two phases at optimized Volume) and DeltaV=V2-V1( Volume of two phases at optimized volume) Is it correct? usually in paper, they find possible pressure-induced

Re: [Wien] possible pressure-induced transition

2014-02-27 Thread Stefaan Cottenier
Can we calculate a possible pressure-induced transition from one structure to another structure from common tangent at optimized volume(Energy and volume) of two structures? Yes. Google for "DFT pressure-induced phase transition", and you will find many examples. Stefaan _

[Wien] possible pressure-induced transition

2014-02-27 Thread MAHDI SALMANI HIRMAND
Dear Wien2k user, Please guide me. Can we calculate a possible pressure-induced transition from one structure to another structure from common tangent at optimized volume(Energy and volume) of two structures? With best, Mahdi ___ Wien mailing list Wien