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

LATTICE_CONSTANT
1

LATTICE_VECTORS
5.8792613172 0.0 0.0 
0.0 5.8792613172 0.0 
0.0 0.0 5.8792613172 

ATOMIC_POSITIONS
Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)

H
0.0
2
-23.196290411877 12.932693996280 6.850457923460 
-24.006711594306 11.850811692381 9.324876689886
O
0.0
1
-22.515669775626 12.546754901616 8.620909072323 

NUMERICAL_ORBITAL
1_H_gga_100Ry_7au_2s1p.orb
8_O_gga_100Ry_7au_2s2p1d.orb

NUMERICAL_DESCRIPTOR
jle.orb
