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band_structure [2014/10/20 12:40]
vlada
band_structure [2014/10/20 12:42] (current)
vlada
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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 by vlada
 
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