&INFO Isolated sodium hexamer Molecular dynamics - heating up to 600K Cubic cell - 15 A long PW cutoff 60 Ry &END &CPMD MOLECULAR DYNAMICS CP RESTART WAVEFUNCTION LATEST TRAJECTORY XYZ SAMPLE 5 TIMESTEP 6.0 EMASS 400.0 MAXSTEP 200 TEMPERATURE 600.0 TEMPCONTROL IONS 600.0 10.0 &END &DFT NEWCODE FUNCTIONAL BLYP GC-CUTOFF 0.1E-04 &END &SYSTEM SYMMETRY 1 ANGSTROM CELL 25.00 1.0 1.0 0.0 0.0 0.0 CUTOFF 70.0 &END &ATOMS *Na_GO_BLYP.psp LMAX=P 6 0.0 2.50 0.0 0.0 -2.50 0.0 2.17 1.25 0.0 2.17 -1.25 0.0 -2.17 1.25 0.0 -2.17 -1.25 0.0 &END