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dft_tools/doc/guide/images_scripts/case.hk

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2017-10-18 13:11:39 +02:00
64 # number of k-points
1.0 # electron density
2 # number of total atomic shells
1 1 2 5 # atom, sort, l, dim
2 2 1 3 # atom, sort, l, dim
1 # number of correlated shells
1 1 2 5 0 0 # atom, sort, l, dim, SO, irep
1 5 # number of ireps, dim of irep