&CPMD OPTIMIZE GEOMETRY XYZ HESSIAN UNIT MAXSTEP 1000 STORE 250 STRUCTURE BONDS ANGLES DIHEDRALS &END &DFT FUNCTIONAL BLYP GC-CUTOFF 0.1E-06 &END &SYSTEM SYMMETRY 0 CELL 15.0 1.0 1.0 0 0 0 CUTOFF 70.0 CHARGE 2.0 &END &ATOMS *N_MT_GIA_BLYP KLEINMAN-BYLANDER LMAX=P 2 1.180000 0.00000 .000000 -1.180000 0.00000 .000000 *H_GIA_BLYP LMAX=S 2 1.95500 1.827002 .0000 -1.955000 1.827002 .0000 &END