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dft_tools/doc/guide/images_scripts/LaVO3_w90.inp
2020-06-03 12:35:15 -04:00

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0 6 4 6 # specification of the k-mesh
8.0 # electron density
4 # number of atoms
0 0 2 3 0 0 # atom, sort, l, dim, SO, irep
1 0 2 3 0 0 # atom, sort, l, dim, SO, irep
2 0 2 3 0 0 # atom, sort, l, dim, SO, irep
3 0 2 3 0 0 # atom, sort, l, dim, SO, irep
0.0 # DFT Fermi Energy (optional)