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dft_tools/test/python/elk/elk_equiv_convert/elk.in

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tasks
0
805
sppath
'/home/aj12959/elk-8.4.21/species/'
ngridk
4 4 4
avec
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
scale
6.7501
atoms
2 : nspecies
'Al.in' : spfname
1 : natoms; atposl, bfcmt below
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
'Ni.in' : spfname
3 : natoms; atposl, bfcmt below
0.5000000 0.5000000 0.0000000 0.00000000 0.00000000 0.00000000
0.5000000 0.0000000 0.5000000 0.00000000 0.00000000 0.00000000
0.0000000 0.5000000 0.5000000 0.00000000 0.00000000 0.00000000
wanproj !projector flag
1 !number of projectors - next 3 lines are repeated for each projector
2 2 5 !species, l, reduced max lm (rlmmax) value
5 6 7 8 9 !the lm quanties which will be projected (vector length eq. rlmmax)
-0.2940 0.1837 ![-8, 5] eV correlated window energies