ATOMIC_SPECIES
H 1.00 ../tools/PP_ORB/H_ONCV_PBE-1.0.upf
O 1.00 ../tools/PP_ORB/O_ONCV_PBE-1.0.upf


LATTICE_CONSTANT
1.8897259886

LATTICE_VECTORS
21.16708996 0.0 0.0 
0.0 21.16708996 0.0 
0.0 0.0 21.16708996 

ATOMIC_POSITIONS
Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)

H
0.0
2
-12.264949147025 6.843687431034 3.625106478287 0 0 0
-12.703805598870 6.271179929721 4.934512593963 0 0 0
O
0.0
1
-11.914780191125 6.639457242640 4.561988946720 0 0 0

NUMERICAL_ORBITAL
../tools/PP_ORB/1_H_gga_100Ry_7au_2s1p.orb
../tools/PP_ORB/8_O_gga_100Ry_7au_2s2p1d.orb

