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