This shows you the differences between two versions of the page.
Both sides previous revision Previous revision Next revision | Previous revision | ||
band_structure [2009/11/25 21:26] 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. In this particular case,we have chosen a direction ''L-Γ-X-Γ''. Our **''fireball.in''** file is now: | ||
- | |||
- | &OPTION | ||
- | basisfile = Si.bas | ||
- | lvsfile = Si.lvs | ||
- | kptpreference = lgxg.kpts | ||
- | nstepf = 1 | ||
- | ifixcharge = 1 | ||
- | rescal = 5.5 | ||
- | &END | ||
- | |||
- | |||
- | ===== DOS ===== |