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band_structure [2009/11/25 23:03] jelen |
band_structure [2014/10/20 12:40] vlada |
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- | After the run, we obtain a file **''ek.dat''** appears in a working directory. This file contains at each line set of eigenvalues for given k-points ordered in ascending form. The Fermi level can | + | After the run, we obtain a file **''ek.dat''** appears in a working directory. This file contains at each line set of eigenvalues for given k-points ordered in ascending form. File with k-points {{:lgxg.kpts|lgxg.kpts}} The Fermi level can |
Now we have all information to plot the band structure of the Si bulk. | Now we have all information to plot the band structure of the Si bulk. | ||
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multiplot> plot "ek.dat" using 1:7 with lines | multiplot> plot "ek.dat" using 1:7 with lines | ||
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- | {{:si-bulk:si-bulk.png|Si-bulk Band Structure}} | + | {{:si-bulk:si-bulk.png?400|Si-bulk Band Structure}} |
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===== DOS ===== | ===== DOS ===== | ||
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gnuplot> plot "dens_TOT.dat" using 2:1 title 'Total DOS' with lines, \ | gnuplot> plot "dens_TOT.dat" using 2:1 title 'Total DOS' with lines, \ | ||
"dens_001.dat" using 11:1 title 'PDOS Si atom ' with lines | "dens_001.dat" using 11:1 title 'PDOS Si atom ' with lines | ||
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{{:si-bulk:pdos-si_bulk.png?400|DOS Si Bulk}} | {{:si-bulk:pdos-si_bulk.png?400|DOS Si Bulk}} | ||
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