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--- band_structure [2009/11/25 21:32]
jelen
+++ band_structure [2014/10/20 12:42]
@@ Line 1: / Line 1: @@
-===== The band structure =====
-to calculate the band structure for given lattice parameter we need to achieve SCF solution.
-Therefore we run a standard bulk calculation as described in previous [[bulk optimization|chapter]]. Let's calculate the band structure
-for the lattice parameter ''alat = 5.5 Å'', than the **''fireball.in''** file contains:
-  &OPTION
-  basisfile = Si.bas
-  lvsfile = Si.lvs
-  kptpreference = Si.kpts
-  nstepf = 1
-  rescal = 5.5
-  &END
-where **''Si.bas''**, **''Si.lvs''** and **''Si.kpts''** files are identical as those used in previous [[bulk optimization|chapter]].
-Once we obtain the SCF solution, 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.
-In addition, we have to write out a list of eigenvalues at each k-point switching on **''iwrteigen''** variable.Our **''fireball.in''** file is now:
-  &OPTION
-  basisfile = Si.bas
-  lvsfile = Si.lvs
-  kptpreference = lgxg.kpts
-  nstepf = 1
-  ifixcharge = 1
-  rescal = 5.5
-  &END
-  &OUTPUT
-  iwrteigen = 1
-  &END
-===== DOS =====

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