&GLOBAL FLUSH_SHOULD_FLUSH PROJECT O2 # RUN_TYPE ENERGY_FORCE RUN_TYPE DEBUG &END GLOBAL &DEBUG DX 0.0001 &END DEBUG &FORCE_EVAL METHOD Quickstep &DFT &POISSON &EWALD ALPHA .5 EWALD_TYPE ewald GMAX 41 &MULTIPOLES MAX_MULTIPOLE_EXPANSION QUADRUPOLE &END MULTIPOLES &END EWALD &END POISSON &QS METHOD MNDO &SE PERIODIC EWALD &COULOMB CUTOFF [angstrom] 15.0 RC_RANGE 0.001 &END COULOMB &EXCHANGE RC_RANGE 0.001 RC_TAPER [angstrom] 15.0 &END EXCHANGE &PRINT &EWALD_INFO OFF &END EWALD_INFO &END PRINT &END SE &END QS &SCF EPS_SCF 1.0E-6 SCF_GUESS ATOMIC &OT MINIMIZER DIIS N_DIIS 9 PRECONDITIONER FULL_SINGLE_INVERSE &END OT &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 5 &END OUTER_SCF &PRINT &RESTART OFF &END RESTART &END PRINT &END SCF &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 &END CELL &COORD O 0.000000 0.000000 0.0 O 0.000000 0.000000 1.48 &END COORD &END SUBSYS &END FORCE_EVAL