NOTICE:

As of CPMD version 3.13 all constants and conversion factors have been consolidated and updated to the CODATA 2006 data set[2]. For details see the file cnst.inc and http://physics.nist.gov/constants.

Quantity: 		 Conversion Factor: 


time step 		 1 a.u. =  0.02418884326505 fs 


coordinates 		 1 Bohr = 1 a$_0$
 = 0.52917720859 Å 


velocity 		 1 a.u. = 1 Bohr / 1 a.t.u. = 2187691.2541 m/s 


energy 		 1 $E_h$
 = 27.21138386 eV = 627.5094706 kcal/mol = 2625.4996251 kJ/mol 


plane wave cutoff 		 1 Ry = 1/2 $E_h$
 = 13.60569193 eV 


dipole moment 		 1 a.u. = 2.5417462289 Debye


atomic mass 		 1 a.u. = 0.00054857990943 a.m.u