1&GLOBAL
2  PROJECT  G0W0_H2O_PBE_ev_sc
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-6
55              SCREEN_ON_INITIAL_P FALSE
56            &END SCREENING
57          &END HF
58          RPA_NUM_QUAD_POINTS 10
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          &END GW
68        &END RI_RPA
69        MEMORY  200.
70        NUMBER_PROC  1
71      &END
72    &END XC
73  &END DFT
74  &SUBSYS
75    &CELL
76      ABC [angstrom]  6.000   6.000  6.000
77      PERIODIC NONE
78    &END CELL
79    &KIND H
80      BASIS_SET  DZVP-GTH
81      BASIS_SET RI_AUX  RI_DZVP-GTH
82      POTENTIAL  GTH-PBE-q1
83    &END KIND
84    &KIND O
85      BASIS_SET  DZVP-GTH
86      BASIS_SET RI_AUX  RI_DZVP-GTH
87      POTENTIAL  GTH-PBE-q6
88    &END KIND
89    &TOPOLOGY
90      COORD_FILE_NAME  H2O_gas.xyz
91      COORD_FILE_FORMAT xyz
92      &CENTER_COORDINATES
93      &END
94    &END TOPOLOGY
95  &END SUBSYS
96&END FORCE_EVAL
97