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! Fully deorbitalised meta-GGA example. See Daniel Mejia-Rodriguez and S. B. Trickey
! Phys. Rev. B 98, 115161 (2018).
! This example requires the Libxc functional library.
tasks
0
20
! XC_MGGA_X_REVSCANL, XC_MGGA_C_SCANL
xctype
100 701 702
! This sets several input parameters to ensure good convergence for meta-GGA
! calculations. See the stdout of Elk for the parameters and their values.
metagga
.true.
ngridk
2 2 2
mixtype
1
plot1d
5 500 : nvp1d, npp1d
0.5 0.0 0.0 : vlvp1d
0.0 0.0 0.0
0.5 0.5 0.0
0.5 0.5 0.5
0.0 0.0 0.0
avec
4.644946754 8.045283776 0.000000000
9.289893508 0.000000000 0.000000000
0.000000000 0.000000000 10.21472546
sppath
'../../../species/'
atoms
2 : nspecies
'Si.in' : spfname
3 : natoms; atposl, bfcmt below
0.00000000 0.46970000 0.66666667 0.00000000 0.00000000 0.00000000
0.46970000 0.53030000 0.33333333 0.00000000 0.00000000 0.00000000
0.53030000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
'O.in' : spfname
6 : natoms; atposl, bfcmt below
0.26690000 0.14660000 0.78577000 0.00000000 0.00000000 0.00000000
0.14660000 0.58650000 0.45243667 0.00000000 0.00000000 0.00000000
0.58650000 0.26690000 0.11910333 0.00000000 0.00000000 0.00000000
0.41350000 0.85340000 0.21423000 0.00000000 0.00000000 0.00000000
0.73310000 0.41350000 0.54756333 0.00000000 0.00000000 0.00000000
0.85340000 0.73310000 0.88089667 0.00000000 0.00000000 0.00000000
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