1&GLOBAL 2 PROJECT G0W0_H2O_PBE_ev_sc_RI_HFX 3 PRINT_LEVEL MEDIUM 4 RUN_TYPE ENERGY 5 &TIMINGS 6 THRESHOLD 0.01 7 &END 8&END GLOBAL 9&FORCE_EVAL 10 METHOD Quickstep 11 &DFT 12 BASIS_SET_FILE_NAME HFX_BASIS 13 POTENTIAL_FILE_NAME GTH_POTENTIALS 14 &MGRID 15 CUTOFF 100 16 REL_CUTOFF 20 17 &END MGRID 18 &POISSON 19 PERIODIC NONE 20 POISSON_SOLVER WAVELET 21 &END POISSON 22 &QS 23 METHOD GPW 24 EPS_DEFAULT 1.0E-15 25 EPS_PGF_ORB 1.0E-30 26 &END QS 27 &SCF 28 SCF_GUESS ATOMIC 29 EPS_SCF 1.0E-7 30 MAX_SCF 100 31 &PRINT 32 &RESTART OFF 33 &END 34 &END 35 &END SCF 36 &XC 37 &XC_FUNCTIONAL PBE 38 &PBE 39 SCALE_X 1.0000000 40 SCALE_C 1.0000000 41 &END 42 &END XC_FUNCTIONAL 43 &WF_CORRELATION 44 METHOD RI_RPA_GPW 45 &WFC_GPW 46 CUTOFF 100 47 REL_CUTOFF 20 48 &END 49 &RI_RPA 50 &HF 51 FRACTION 1.0000000 52 &SCREENING 53 EPS_SCHWARZ 1.0E-6 54 SCREEN_ON_INITIAL_P FALSE 55 &END SCREENING 56 &END HF 57 RPA_NUM_QUAD_POINTS 10 58 GW 59 &RI_G0W0 60 CORR_MOS_OCC 10 61 CORR_MOS_VIRT 10 62 NUMB_POLES 2 63 MAX_ITER_FIT 10000 64 CROSSING_SEARCH Z_SHOT 65 FERMI_LEVEL_OFFSET 2.0E-2 66 EV_SC_ITER 3 67 HF_LIKE_EV_START FALSE 68 RI_SIGMA_X 69 &END RI_G0W0 70 &END RI_RPA 71 MEMORY 200. 72 NUMBER_PROC 1 73 &END 74 &END XC 75 &END DFT 76 &SUBSYS 77 &CELL 78 ABC [angstrom] 6.000 6.000 6.000 79 PERIODIC NONE 80 &END CELL 81 &KIND H 82 BASIS_SET DZVP-GTH 83 BASIS_SET RI_AUX RI_DZVP-GTH 84 POTENTIAL GTH-PBE-q1 85 &END KIND 86 &KIND O 87 BASIS_SET DZVP-GTH 88 BASIS_SET RI_AUX RI_DZVP-GTH 89 POTENTIAL GTH-PBE-q6 90 &END KIND 91 &TOPOLOGY 92 COORD_FILE_NAME H2O_gas.xyz 93 COORD_FILE_FORMAT xyz 94 &CENTER_COORDINATES 95 &END 96 &END TOPOLOGY 97 &END SUBSYS 98&END FORCE_EVAL 99