&CPMD OPTIMIZE WAVEFUNCTION RESTART WAVEFUNCTION COORDINATES ELF PARAMETER 0.0 0.0 &END &DFT FUNCTIONAL PBE &END &SYSTEM SYMMETRY 0 CUTOFF 120.0 ANGSTROM CELL 6.0 1.0 1.0 0.0 0.0 0.0 &END &ATOMS *O_MT_PBE KLEINMAN-BYLANDER LMAX=P 1 2.904516 3.000000 2.926732 *H_MT_PBE KLEINMAN-BYLANDER LMAX=S 2 2.900437 3.000000 3.897528 3.841176 3.000000 2.671532 &END