band_structure
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band_structure [2009/11/25 22:44] jelen |
band_structure [2014/10/20 12:42] (current) |
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| Fermi Level = -4.33045968490834 | Fermi Level = -4.33045968490834 | ||
| - | In next step, we run the ''FIREBALL'' code again, but now with fixed charges (**''ifixcharge = 1''**) and with a new set of k-points in desired high-symmetry directions in the first Brillouin zone. Remember we need having **''CHARGES''** file in a working directory for a restart. In this particular case,we have chosen a direction ''L-Γ-X-Γ'' stored in a **''lgxg.kpts''** file (see also fig. 1). | + | In next step, we run the ''FIREBALL'' code again, but now with fixed charges (**''ifixcharge = 1''**) and with a new set of k-points in desired high-symmetry directions in the first Brillouin zone. Remember we need having **''CHARGES''** file in a working directory for a restart. In this particular case,we have chosen a direction ''L-Γ-X-Γ'' stored in a **''{{:lgxg.kpts|lgxg.kpts}}''** file (see also fig. 1). |
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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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| After finishing a run, we obtain **''dens_001.dat''**,**''dens_002.dat''** including projected DOS on two Si atoms in the unit cell (including projected DOS onto individual shells of atoms). Additionally, there is a file **''dens_TOT.dat''** containing DOS. Here, a first column means energy and a second one DOS. | After finishing a run, we obtain **''dens_001.dat''**,**''dens_002.dat''** including projected DOS on two Si atoms in the unit cell (including projected DOS onto individual shells of atoms). Additionally, there is a file **''dens_TOT.dat''** containing DOS. Here, a first column means energy and a second one DOS. | ||
| - | + | mac135> gnuplot | |
| + | gnuplot> set xrange [0:1] | ||
| + | gnuplot> set yrange [-17:0] | ||
| + | gnuplot> set xlabel "DOS [arb. units]" | ||
| + | gnuplot> set ylabel "Energy [eV]" | ||
| + | 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 | ||
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| + | {{:si-bulk:pdos-si_bulk.png?400|DOS Si Bulk}} | ||
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band_structure.1259185449.txt.gz · Last modified: 2011/02/18 13:14 (external edit)
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