ATOMIC_SPECIES
Na 1.000 Na.pz-n-vbc.UPF
Cl 1.000 Cl.pz-bhs.UPF

NUMERICAL_ORBITAL
Na_lda_9.0au_50Ry_2s2p1d
Cl_pz-bhs_8.0au_50Ry_2s2d1p

LATTICE_CONSTANT
8.52   //5.6402 // add lattice constant //5.6402 Å

LATTICE_VECTORS
 0.0 0.5 0.5
 0.5 0.0 0.5
 0.5 0.5 0.0

ATOMIC_POSITIONS
Direct //Cartesian or Direct coordinate.

Na      // Element type
0.0     // magnetism
1       // number of atoms
0.50 0.50 0.50 1 1 1

Cl      // Element type
0.0     // magnetism
1       // number of atoms
0.00 0.00 0.00 1 1 1
