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
|
