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bulk_optimization [2009/11/24 23:00] jelen |
bulk_optimization [2010/05/05 17:36] jelen |
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Detail description of the diamond structure can be found [[http://cst-www.nrl.navy.mil/lattice/struk/a4.html|elsewhere]]. | Detail description of the diamond structure can be found [[http://cst-www.nrl.navy.mil/lattice/struk/a4.html|elsewhere]]. | ||
There is an elegant way to rescale atomic coordinates, lattice vector and k-points by only one parameter **''rescal''** defined in the section **''&OPTIONS''**. | There is an elegant way to rescale atomic coordinates, lattice vector and k-points by only one parameter **''rescal''** defined in the section **''&OPTIONS''**. | ||
- | Our input atomic coordinates written in **''fireball.in''** look like: | + | Our input atomic coordinates written in **''Si.bas''** look like: |
2 | 2 | ||
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gnuplot> set xlabel "alat [Ang]" | gnuplot> set xlabel "alat [Ang]" | ||
gnuplot> set ylabel "Etot [eV]" | gnuplot> set ylabel "Etot [eV]" | ||
+ | gnuplot> set format y "%8.2f" | ||
gnuplot> plot 'etot.dat' with linespoints | gnuplot> plot 'etot.dat' with linespoints | ||
+ | {{:si-bulk:etot-alat.png|}} | ||