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Volume Optimization

Choose Run Programs Geometry opt. Optimize vol. or c/a from the menu. Setup the shell script optimize.job script using x optimize and volume variations of -10, -5, 0, +5 and +10%. You may then want to edit this file (e.g. select a different convergence paramter). And then run the optimize.job. When the job has finished, you should click on Analyze results and then preview the energy curve. Set 136.77 a.u. for the experimental V0.

You should get an energy curve as in figure 3.17. On the terminal output you will find the fitting parameters for the ``equation of states'' (Murnaghan and the EOS2 equation, see sec. 9.3).This information is also written to tic.outputeos


  
Figure 3.17: Energy vs. volume curve for TiC




2000-04-11