(2) Calculations of the band dispersion in the diamond structure, where the nonspin polarized collinear calculation with the lattice constant of 3.0 Ang. was performed using H_PBE19.vps and H5.0s2p1 or H5.0s3p2 and the origin of the energy is taken to be the Fermi level. The input file used for the OpenMX calculations can be found at HdiaBand.dat . For comparison the result by the Wien2k code is also shown, where the calculation was performed by default setting in the Ver. 10.1 of Wien2k. (3) Calculations of a hydrogen molecule, where H_PBE19.vps and H7.0s2p1 or H7.0s3p2 were used. The input files used for the OpenMX calculations can be found at H2.dat , H.dat , and H_cp.dat .




Equilibrium bond length (Ang.)  Atomization energy (eV)  Atomization energy (couterpoise corrected) (eV)  




H7.0s2p1  0.752  4.51  4.51 
H7.0s3p2  0.750  4.56  4.56 
Other calc.  0.750^{a}  4.54^{b}  
Expt.  0.741^{c}  4.75^{c}  








Equilibrium HO bond length (Ang.)  Equilibrium HOH bond angle (Deg.)  Dipole moment (Debye)  




O7.0s2p2d1, H7.0s2p1  0.971  103.7  1.82 
O7.0s3p3d2, H7.0s3p2  0.970  103.8  1.83 
Other calc.  0.969^{a}  104.2^{a}  1.81^{b} 
Expt.  0.957^{c}  104.5^{d}  1.86 ^{c} 









Equilibrium OO distance (Ang.)  Dipole moment (Debye)  Binding energy (kcal/mol)  Binding energy (couterpoise corrected) (kcal/mol)  





O7.0s2p2d1, H7.0s2p1  2.899  2.54  5.57  5.21 
O7.0s3p3d2, H7.0s3p2  2.897  2.45  5.48  5.48 
Other calc.  2.893^{a}  5.15 ^{a}  
Expt.  2.98^{b}  2.60^{b}  5.44 ^{b}  




