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! Input file for a very well convered hcp osmium calculation. This is the result
! of very careful comparisons with Wien2k to determine the true GGA equilibrium
! volume and bulk modulus. With thanks to Maric Dulak.
! See: https://sourceforge.net/p/elk/discussion/897820/thread/aecdbcf1/#cb4d
! This is also part of the effort to systematically compare solid state codes,
! basis sets and potentials and encapsulate the results in a single number, the
! Delta-value. See https://molmod.ugent.be/deltacodesdft .
tasks
0
mixtype
3
xctype
20
! set very high-quality options
vhighq
.true.
! parameters from Delta-value dataset
avec
5.21365989 0.0 0.0
2.60682995 4.51516191 0.0
0.0 0.0 8.23342334
atoms
1
'Os.in'
2
0.0 0.0 0.0
0.33333333333333 0.33333333333333 0.5
ecvcut
-3.5
species
76
'Os' 'osmium'
190.23
2.4
22
1 0 1 2
2 0 1 2
2 1 1 2
2 1 2 4
3 0 1 2
3 1 1 2
3 1 2 4
3 2 2 4
3 2 3 6
4 0 1 2
4 1 1 2
4 1 2 4
4 2 2 4
4 2 3 6
4 3 3 6
4 3 4 8
5 0 1 2
5 1 1 2
5 1 2 4
5 2 2 4
5 2 3 2
6 0 1 2
|
