&CPMD OPTIMIZE WAVEFUNCTION SPLINE-POINTS 1501 &END &SYSTEM SYMMETRY 0 CELL 13.0 1. 1. 0. 0. 0. CUTOFF 25. POISSON TUCKERMAN ANGSTROM &END &DFT FUNCTIONAL BLYP GC-CUTOFF 1.E-05 &END &ATOMS Carbon *C_VDB.psp FORMATTED LMAX=P 6 .000 -1.271 -.675 .000 -1.271 .675 .000 .000 1.450 .000 1.271 .675 .000 1.271 -.675 .000 .000 -1.450 Hydrogen *H_VDB.psp FORMATTED LMAX=S 4 .000 -2.191 -1.264 .000 2.191 1.264 .000 -2.191 1.264 .000 2.191 -1.264 Oxygen *O_VDB.psp FORMATTED LMAX=P 2 .000 .000 2.700 .000 .000 -2.700 &END