&CPMD MOLECULAR DYNAMICS RESTART WAVEFUNCTION LATEST oPTIMIZE WAVEFUNCTION oPTIMIZE GEOMETRY rESTART WAVEFUNCTION LATEST rESTART WAVEFUNCTION COORDINATES LATEST CONVERGENCE 0.00001 0.0001 STORE 100 MAXSTEP 50 ODIIS 5 GDIIS 3 QUENCH BO TEMPERATURE 300 TEMPCONTROL IONS 300 30 TIMESTEP 4.0 MOVIE 10 EMASS 400 &END &SYSTEM ANGSTROM SYMMETRY 1 CELL 10.0 1.0 1.0 0 0 0 CUTOFF 70.0 CHARGE +1 &END &ATOMS *H_BLYP.PP30 KLEINMAN-BYLANDER LMAX=S 9 xyz coordinate for nine hydrogen atoms *O_BLYP_glue KLEINMAN-BYLANDER LMAX=P 4 xyz coordinate for four oxygen atoms &END &DFT NEWCODE FUNCTIONAL BLYP GC-CUTOFF 1.D-8 &END &PROP POPULATION ANALYSIS MULLIKEN &END