band_structure
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band_structure [2014/10/20 12:40] vlada |
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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| &END | &END | ||
| - | 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 | + | 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 |
| 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. | ||
band_structure.txt · Last modified: 2014/10/20 12:42 (external edit)
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