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! Density of states of TiC resolved into irreducible representations. When
! lmirep is set to .true., the Y_lm basis is transformed into one in which the
! site symmetries are block diagonal. The band characters determined from the
! density matrix expressed in this basis correspond therefore to irreducible
! representations (IR).
! In this example, we want the e_g and t_2g resolved DOS for the Ti atom. The
! ELMIREP.OUT file contains a set of eigenvalues, the degeneracies of which
! allow for easy identification of the IR. For l = 2, the 3-fold degeneracy is
! the t_2g IR, while the 2-fold is the e_g IR. Adding together curves 5, 6 and 7
! in the file PDOS_S01_A0001.OUT will give the t_2g plot, and adding curves 8
! and 9 will give the e_g plot.
tasks
0
10
lmirep
.true.
avec
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
scale
8.1787
sppath
'../../../species/'
atoms
2 : nspecies
'Ti.in' : spfname
1 : natoms; atposl below
0.0 0.0 0.0
'C.in'
1
0.5 0.5 0.5
ngridk
8 8 8
|
