ATOMIC_SPECIES
H	1.0080	../../PP_ORB/H_ONCV_PBE-1.0.upf					#Pseudopotentials are downloaded from http://www.quantum-simulation.org/potentials/sg15_oncv/upf/

NUMERICAL_ORBITAL
../../PP_ORB/H_gga_6au_60Ry_2s1p.orb             

LATTICE_CONSTANT
40.0            #37.79532, 22.6767

LATTICE_VECTORS
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
#0.5 0.5 0.0
#0.5 0.0 0.5
#0.0 0.5 0.5

ATOMIC_POSITIONS
Direct
H
0
2
0.5 0.5 0.4825 0 0 0   # 0.035
0.5 0.5 0.5175 0 0 0
