&INFO isolated hydrogen molecule. simple molecular dynamics deltat=5au (default) with a very high fictitious electron mass to stabilize the CP method. &END &CPMD MOLECULAR DYNAMICS CP RESTART WAVEFUNCTION COORDINATES TRAJECTORY XYZ TEMPERATURE 50.0D0 MAXSTEP 200 TIMESTEP 5.0 EMASS 1200.0 &END &SYSTEM SYMMETRY 1 ANGSTROM CELL 8.00 1.0 1.0 0.0 0.0 0.0 CUTOFF 70.0 &END &DFT FUNCTIONAL LDA &END &ATOMS *H_MT_LDA.psp LMAX=S 2 0.371 0.000 0.000 -0.371 0.000 0.000 &END