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! Band structure of silicon using the new PBEsol functional (xctype = 22)
! (http://arxiv.org/pdf/0711.0156).
tasks
0
20
xctype
22
avec
5.13 5.13 0.00
5.13 0.00 5.13
0.00 5.13 5.13
sppath
'../../../species/'
atoms
1 : nspecies
'Si.in' : spfname
2 : natoms; atposl below
0.0 0.0 0.0
0.25 0.25 0.25
ngridk
2 2 2
vkloff
0.25 0.5 0.625
! These are the vertices to be joined for the band structure plot
plot1d
7 200 : nvp1d, npp1d
0.0 0.0 1.0 : vlvp1d
0.5 0.5 1.0
0.0 0.0 0.0
0.5 0.0 0.0
0.5 0.5 0.0
0.5 0.25 -0.25
0.5 0.0 0.0
|
