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cu_bulk_parameter_optimization [2015/05/28 17:10] krejcio |
cu_bulk_parameter_optimization [2015/05/28 17:15] krejcio |
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done | done | ||
+ | By simple plotting with gnuplot: | ||
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+ | plot "energy.dat" w lp | ||
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+ | {{:energy.png|}} | ||
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+ | , you'll obtain, that the optimized lattice constant is 3.3 Angstrom. (The experimental is 3.614 Angstrom.) | ||