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|
! Example due to A. Baranov on how to obtain a very smooth electron localisation
! function (ELF). Since the ELF depends on derivatives of the density it can
! sometimes be mismatched at the muffin-tin boundaries. This can be corrected
! by using high cut-offs for angular momenta and APW functions. Note also that a
! modified species file Ru.in is used.
tasks
0
31
51
avec
4.42816109463 -2.5566 0.0
0.0 5.1132 0.0
0.0 0.0 8.0901
atoms
1
'Ru.in'
2
0.3333333333 0.6666666667 0.25
0.6666666667 0.3333333333 0.75
! this ensures that no radial points will be skipped when computing the density
lradstp
1
rgkmax
11.0
gmaxvr
22.0
msmooth
4
lmaxapw
12
lmaxo
12
ngridk
2 2 1
vkloff
0.5 0.5 0.5
plot1d
2 1000
0.0 0.0 0.0
0.0 1.0 0.0
|
