Just a small technical addition: The noise in E vs V plot obtained with mini is largely determined by the “tolf” value in *.inM file. The default value of 2 mRy/Bohr can be too large for the purpose of accurate determination of the lattice constant. Reducing tolf to 0.5 mRy/Bohr with -fc 0.2 switch may be not a bad idea. (Of course, the calculations will take longer.)
Oleg > On Aug 7, 2015, at 12:19 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > >> I run the volume optimization with that script but there is two question? >> >> 1- Did the lattice obtain from equation of state, optimized with both degree >> of freedoms (lattice parameter and atomic position) ? > > After running the script optimize.job containing min_lapw, you can try > getting the EOS (equation of state) from eplot_lapw (or click > Execution->optimize(V,c/a) in the left menu and E vs. volume plot in w2web) > [1]. Additional information about eplot_lapw can be found in the WIEN2k > usersguide [2]. > >> 2-How can i find the optimized atomic position from the results? > > The atomic positions can be obtained from the optimized case.struct [1]. > > [1] http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf > [2] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf > _______________________________________________ > 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 _______________________________________________ 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
