In geometry optimization you relax both the ionic coordinates and the electronic coordinates to obtain the minimum energy configuration. In a single energy calculation, you minimize only the electronic coordinates for a given fixed ionic position.
Prasenjit On 24 December 2010 20:00, Hongsheng Zhao <zhaohscas at yahoo.com.cn> wrote: > Dear PWSCF users, > > The geometry optimization can give the minimal energy of our system. What's > the difference between the energy obtained from geometry optimization and the > single energy calculation? > > Best regards. > -- > Hongsheng Zhao <zhaohscas at yahoo.com.cn> > School of Physics and Electrical Information Science, > Ningxia University, Yinchuan 750021, China > GnuPG DSA: 0xD108493 > 2010-12-24 > > __________________________________________________ > ??????????????? > http://cn.mail.yahoo.com > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- PRASENJIT GHOSH, Assistant Professor, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790
