&FORCE_EVAL METHOD Quickstep &DFT 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 ! GW is part of the WF_CORRELATION section &WF_CORRELATION &RI_RPA ! use 100 points to perform the frequency integration in GW QUADRATURE_POINTS 100 ! SIZE_FREQ_INTEG_GROUP is a group size for parallelization and ! should be increased for large calculations to prevent out of memory. ! maximum for SIZE_FREQ_INTEG_GROUP is the number of MPI tasks &GW ! compute the G0W0@PBE energy of HOMO-9, ! HOMO-8, ... , HOMO-1, HOMO CORR_OCC 10 ! compute the G0W0@PBE energy of LUMO, ! LUMO+1, ... , LUMO+20 CORR_VIRT 20 ! use the RI approximation for the exchange part of the self-energy RI_SIGMA_X &END GW &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 ! def2-QZVP is the basis which has been used in the GW100 paper BASIS_SET def2-QZVP ! just use a very large RI basis to ensure excellent ! convergence with respect to the RI basis BASIS_SET RI_AUX RI-5Z POTENTIAL ALL &END KIND &KIND O BASIS_SET def2-QZVP BASIS_SET RI_AUX RI-5Z POTENTIAL ALL &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL RUN_TYPE ENERGY PROJECT ALL_ELEC PRINT_LEVEL MEDIUM &END GLOBAL