&FORCE_EVAL METHOD Quickstep &DFT ! retrieve basis set from the CP2K trunk version BASIS_SET_FILE_NAME BASIS_def2_QZVP_RI_ALL POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 400 REL_CUTOFF 50 &END MGRID &QS ! all electron calculation since GW100 is all-electron test METHOD GAPW &END QS &POISSON PERIODIC NONE PSOLVER MT &END &SCF EPS_SCF 1.0E-6 SCF_GUESS ATOMIC MAX_SCF 200 &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &WF_CORRELATION METHOD RI_RPA_GPW ERI_METHOD OS ! cubic-scaling GW only works with overlap metric RI RI OVERLAP &WFC_GPW ! EPS_FILTER should be tuned for the specific application: ! the computational cost strongly depends on EPS_FILTER EPS_FILTER 1.0E-12 ! EPS_GRID may be tuned since memory is weakly ! dependent on it EPS_GRID 1.0E-12 &END WFC_GPW &RI_RPA ! cubic-scaling GW only works with the minimax grid ! in imag. time and frequency MINIMAX ! If the HOMO-LUMO gap of the system is small, 20 ! points for the time/frequency grid should be used ! (flag RPA_NUM_QUAD_POINTS). The time and frequency grid ! are equally large. The maximum grid size is 20. ! For large-gap systems (as the water molecule), 12 points ! should be sufficient RPA_NUM_QUAD_POINTS 12 ! imaginary time flag enables cubic-scaling RPA or ! GW calculations IM_TIME &IM_TIME ! EPS_FILTER_IM_TIME should be tuned for the specific ! application: the computational cost strongly ! depends on EPS_FILTER EPS_FILTER_IM_TIME 1.0E-12 ! for large systems, increase GROUP_SIZE_3C ! to prevent out of memory (OOM) GROUP_SIZE_3C 1 ! for extremely large systems, increase GROUP_SIZE_P ! to prevent OOM ! for very large systems, it is also recommended ! to use OMP threads to prevent OOM GROUP_SIZE_P 1 ! for larger systems, MEMORY_CUT must be increased ! to prevent out of memory (OOM) MEMORY_CUT 1 GW &END IM_TIME &RI_G0W0 CORR_OCC 20 CORR_VIRT 20 ANALYTIC_CONTINUATION PADE NPARAM_PADE 16 CROSSING_SEARCH NEWTON RI_SIGMA_X &END RI_G0W0 &END RI_RPA &END &END XC &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 PERIODIC NONE &END CELL &COORD O 0.0000 0.0000 0.0000 H 0.7571 0.0000 0.5861 H -0.7571 0.0000 0.5861 &END COORD &TOPOLOGY &CENTER_COORDINATES &END &END TOPOLOGY &KIND H BASIS_SET def2-QZVP RI_AUX_BASIS RI-5Z POTENTIAL ALL &END KIND &KIND O BASIS_SET def2-QZVP RI_AUX_BASIS RI-5Z POTENTIAL ALL &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL RUN_TYPE ENERGY PROJECT ALL_ELEC PRINT_LEVEL MEDIUM &END GLOBAL