quantity conversion factor
time step 1 a.u. = 0.0241888428 fs
coordinates 1 Bohr = 1 a= 0.529177249 Å
velocity 1 a.u. = 1 Bohr / 1 a.t.u. = 2188491.52 m/s
energy 1 Ha = 27.21161 eV = 627.5095 kcal/mol = 2625.5 kJ/mol
plane wave cutoff 1 Ry = 1/2 Ha = 13.6058 eV