&FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME ./LiH_BASIS_RI POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 600 REL_CUTOFF 60 &END MGRID &QS METHOD GPW EPS_DEFAULT 1.0E-15 EPS_PGF_ORB 1.0E-20 EPS_FILTER_MATRIX 0.0e0 &END QS &SCF EPS_SCF 1.0E-6 MAX_SCF 100 &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &WF_CORRELATION METHOD RI_RPA_GPW &RI_RPA RPA_NUM_QUAD_POINTS 100 GW &RI_G0W0 CORR_OCC 5 CORR_VIRT 5 ! activate the periodic correction PERIODIC ANALYTIC_CONTINUATION PADE CROSSING_SEARCH NEWTON &END RI_G0W0 ! HF calculation for the exchange part of the self-energy ! Here, the truncation of the Coulomb operator works &HF &SCREENING ! for other materials, a smaller EPS_SCHWARZ might be necessary EPS_SCHWARZ 1.0E-6 SCREEN_ON_INITIAL_P TRUE &END &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED ! the truncation radius is half the cell size CUTOFF_RADIUS 2.00 T_C_G_DATA t_c_g.dat &END &MEMORY MAX_MEMORY 0 &END &END &END RI_RPA NUMBER_PROC 1 &END &END XC &END DFT &SUBSYS &CELL ABC 4.084 4.084 4.084 &END CELL &COORD Li 0 0 0 Li 2.042 2.042 0 Li 2.042 0 2.042 Li 0 2.042 2.042 H 0 2.042 0 H 0 0 2.042 H 2.042 0 0 H 2.042 2.042 2.042 &END COORD &KIND H BASIS_SET cc-DZVP-GTH RI_AUX_BASIS_SET RI_DZ_opt_basis POTENTIAL GTH-PBE-q1 &END KIND &KIND Li BASIS_SET cc-DZVP-GTH RI_AUX_BASIS_SET RI_DZ_opt_basis POTENTIAL GTH-PBE-q3 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT LiH_bulk_2x2x2_DZVP PRINT_LEVEL MEDIUM RUN_TYPE ENERGY &END GLOBAL