1&GLOBAL 2 PROJECT G0W0_H2O_PBE_periodic 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 &INTEGRALS 45 &WFC_GPW 46 CUTOFF 100 47 REL_CUTOFF 20 48 &END WFC_GPW 49 &END INTEGRALS 50 &RI_RPA 51 &HF 52 FRACTION 1.0000000 53 &SCREENING 54 EPS_SCHWARZ 1.0E-8 55 SCREEN_ON_INITIAL_P FALSE 56 &END SCREENING 57 &END HF 58 RPA_NUM_QUAD_POINTS 40 59 &GW 60 CORR_MOS_OCC 10 61 CORR_MOS_VIRT 10 62 ANALYTIC_CONTINUATION TWO_POLE 63 NUMB_POLES 2 64 CROSSING_SEARCH Z_SHOT 65 FERMI_LEVEL_OFFSET 2.0E-2 66 EV_GW_ITER 3 67 PERIODIC 68 &PERIODIC 69 KPOINTS 12 12 12 70 NUM_KP_GRIDS 1 71 EXTRAPOLATE 72 DO_AUX_BAS_GW 73 &END PERIODIC 74 &END GW 75 &END RI_RPA 76 MEMORY 200. 77 NUMBER_PROC 1 78 &END 79 &END XC 80 &END DFT 81 &SUBSYS 82 &CELL 83 ABC [angstrom] 3.500 3.500 3.500 84 PERIODIC NONE 85 &END CELL 86 &KIND H 87 BASIS_SET cc-TZV2P-GTH 88 BASIS_SET RI_AUX RI_DZVP-GTH 89 BASIS_SET AUX_GW DZVP-GTH 90 POTENTIAL GTH-PBE-q1 91 &END KIND 92 &KIND O 93 BASIS_SET DZVP-GTH 94 BASIS_SET RI_AUX RI_DZVP-GTH 95 BASIS_SET AUX_GW DZVP-GTH 96 POTENTIAL GTH-PBE-q6 97 &END KIND 98 &TOPOLOGY 99 COORD_FILE_NAME H2O_gas.xyz 100 COORD_FILE_FORMAT xyz 101 &CENTER_COORDINATES 102 &END 103 &END TOPOLOGY 104 &END SUBSYS 105&END FORCE_EVAL 106