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dft_tools/test/python/elk/elk_equiv_convert/elk.in
AlynJ ce4aed3551
elk-interface bug fixes (#228)
updated the Elk interface to fix some minor bugs which arose for certain systems with equivalent atoms. I've also included new tests for this interface and collated all of these interface tests in the "test/python/elk" subdirectory.
2022-11-10 11:11:28 -05:00

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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