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 optimized volume) > Is it correct? > > usually in paper, they find possible pressure-induced phases transition by > using Gibbs data. > they find difference of Gibbs energy (DeltaG) from two phases and find the > pressure which in it DeltaG=0. > Can you guide me how i can do that? > I know Gibbs=E + PV at zero-temperature. > Can you guide me how i can find data (E,P,V) for gibbs calculations in WIEN2k. > With best, > Mahdi
That road has already been explored. Check: 1: <http://cpc.cs.qub.ac.uk/summaries/ADSY> and the more stable version of the same code 2: <http://cpc.cs.qub.ac.uk/summaries/AEJI_v1_0.html> 3: <URL:http://cpc.cs.qub.ac.uk/summaries/AEIY_v1_0.html} If you want to read the associated papers: 1: <http://dx.doi.org/10.1016/j.comphy.2003.12.001> 2: <doi:10.1016/j.cpc.2011.04.016> 3: <doi:10.1016/j.cpc.2011.05.009> Regards, Dr. Víctor Luaña -- \|/ |^.^| +---!OO--\_/--OO!------------------------------+----------------------- ! Dr.Víctor Luaña ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: %%vic...@fluor.quimica.uniovi.es%% ! ! phone: +34-985-103491 fax: +34-985-103125 ! +----------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) Instititional email: <vlu...@uniovi.es> _______________________________________________ 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@zeus.theochem.tuwien.ac.at/index.html
