ATOMIC_SPECIES
H 1.008 ../../integrate/tools/PP_ORB/H_ONCV_PBE2PZ-1.0.upf
O 15.9994 ../../integrate/tools/PP_ORB/O_ONCV_PBE2PZ-1.0.upf

NUMERICAL_ORBITAL
../../integrate/tools/PP_ORB/H_gga_6au_60Ry_2s1p.orb
../../integrate/tools/PP_ORB/O_gga_6au_60Ry_2s2p1d.orb

NUMERICAL_DESCRIPTOR
jle.orb

LATTICE_CONSTANT
1

LATTICE_VECTORS
28 0 0
0 28 0
0 0  28

ATOMIC_POSITIONS
Cartesian

H
0
2
-12.081531451316582 16.463368531712373 10.304287878967891 1 1 1
-12.056180479123837 19.25408045699522 10.010554611214044 1 1 1
O
0
1
-13.1930046246741 17.91132430713516 10.440289103003526 1 1 1
