band_structure
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band_structure [2009/11/25 22:24] 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. | ||
| Line 55: | Line 55: | ||
| multiplot> plot "ek.dat" using 1:7 with lines | multiplot> plot "ek.dat" using 1:7 with lines | ||
| | | ||
| - | {{: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 ===== | ||
| + | |||
| + | To plot Density of state, first, we have to achieve SCF solution in the same way as above (see previous [[band_structure|section]]). | ||
| + | Next we perform calculation with fixed SCF charges (switching on **''ifixcharge =1''**). The DOS calculation is initialized via variable **''iwrtdos''** in the section **''&OUTPUT''**. Hence, our **''fireball.in''** file looks like that: | ||
| + | |||
| + | &OPTION | ||
| + | basisfile = Si.bas | ||
| + | lvsfile = Si.lvs | ||
| + | kptpreference = Si.kpts | ||
| + | nstepf = 1 | ||
| + | ifixcharge = 1 | ||
| + | rescal = 5.5 | ||
| + | &END | ||
| + | &OUTPUT | ||
| + | iwrtdos = 1 | ||
| + | &END | ||
| + | |||
| + | In addition, **''dos.optional''** has to be presented in a working directory having following distance: | ||
| + | |||
| + | 1.0 ! scale factor (leave 1.0) | ||
| + | 1 2 ! list of atoms to analyze DOS | ||
| + | 360 ! number of energy steps | ||
| + | -18.0 0.05 ! initial energy, energy step | ||
| + | 0 ! leave untouched | ||
| + | 0.0 0.0 ! leave untouched | ||
| + | 0.05 ! imaginary part of Green function (controls energy level smearing) | ||
| + | |||
| + | 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 | ||
| + | |||
| + | {{:si-bulk:pdos-si_bulk.png?400|DOS Si Bulk}} | ||
| + | |||
| + | |||
| + | |||
band_structure.txt ยท Last modified: 2014/10/20 12:42 (external edit)
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