&GLOBAL PROJECT h2o RUN_TYPE ENERGY IOLEVEL LOW &END GLOBAL &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS LSD 0 &QS EPS_DEFAULT 1.0E-10 &END QS &SCF MAX_SCF 300 EPS_SCF 1.0E-06 SCF_GUESS ATOMIC &MIXING METHOD DIRECT_P_MIXING ALPHA 0.6 &END MIXING &DIAGONALIZATION ALGORITHM STANDARD &END DIAGONALIZATION &END SCF &MGRID NGRIDS 4 CUTOFF 300 REL_CUTOFF 60 &END &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 15.0 15.0 15.0 ANGLES 90.00 90.00 90.00 &END CELL &COORD O 0 0 0 H 0.7 0.7 0 H -0.7 0.7 0 &END COORD &KIND H BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND O BASIS_SET DZVP-GTH POTENTIAL GTH-BLYP-q6 &END KIND &PRINT &ATOMIC_COORDINATES &END &END PRINT &END SUBSYS &END FORCE_EVAL