&FORCE_EVAL METHOD ${METHOD} &MIXED MIXING_TYPE GENMIX &GENERIC # X: Energy force_eval 2 (H2O) # Y: Energy force_eval 3 (OH) MIXING_FUNCTION (1-k)*X+k*Y VARIABLES X Y PARAMETERS k VALUES ${LAMBDA} &END GROUP_PARTITION 256 512 &PRINT &DIPOLE OFF &END &END &END MIXED &DFT BASIS_SET_FILE_NAME ./BASIS BASIS_SET_FILE_NAME ./BASIS_MOLOPT POTENTIAL_FILE_NAME ./GTH_POTENTIALS WFN_RESTART_FILE_NAME ./RESTART-${a}.wfn @IF ${a}==2 LSD @ENDIF &MGRID CUTOFF 500 REL_CUTOFF 60 &END MGRID &QS EPS_DEFAULT 1.0E-15 &END QS &SCF SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 50 &OT MINIMIZER CG PRECONDITIONER FULL_SINGLE_INVERSE &END &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 20 &END &PRINT &RESTART ON &EACH MD 100 &END EACH &END RESTART &END PRINT &END SCF &XC &XC_FUNCTIONAL &LIBXC FUNCTIONAL XC_GGA_X_RPW86 XC_GGA_C_PBE &END LIBXC &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL NON_LOCAL &NON_LOCAL TYPE RVV10 PARAMETERS 9.3 0.0093 KERNEL_FILE_NAME ./rVV10_kernel_table.dat CUTOFF 400 &END NON_LOCAL &END vdW_POTENTIAL &END XC &PRINT &MO_CUBES NHOMO 1 NLUMO 1 WRITE_CUBE F &EACH MD 1 &END EACH FILENAME ks.dat &END MO_CUBES &END PRINT &END DFT &SUBSYS &CELL ABC [angstrom] 12.9910 11.8320 30.5770 &END CELL &TOPOLOGY COORD_FILE_NAME ./TiO2_H2O.xyz COORD_FILE_FORMAT xyz &END TOPOLOGY &COLVAR &DISTANCE ATOMS 122 123 &END DISTANCE &END COLVAR &COLVAR &ANGLE ATOMS 124 122 123 &END ANGLE &END COLVAR &COLVAR &ANGLE ATOMS 121 122 123 &END ANGLE &END COLVAR &KIND TI BASIS_SET DZVP-MOLOPT-SR-GTH-q12 POTENTIAL GTH-PBE-q12 &END KIND &KIND H BASIS_SET cc-TZ POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET cc-TZ POTENTIAL GTH-PBE-q6 &END KIND @IF ${a}==1 &KIND H1 BASIS_SET cc-TZ POTENTIAL GTH-PBE-q1 &END KIND @ENDIF @IF ${a}==2 &KIND H1 BASIS_SET NONE POTENTIAL GTH-PBE-q1 GHOST T &END KIND @ENDIF &END SUBSYS &END FORCE_EVAL