&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_def2_QZVP_RI_ALL
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 400
REL_CUTOFF 50
&END MGRID
&QS
! all electron calculation since GW100 is all-electron test
METHOD GAPW
&END QS
&POISSON
PERIODIC NONE
PSOLVER MT
&END
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
MAX_SCF 200
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
! GW is part of the WF_CORRELATION section
&WF_CORRELATION
! RPA is used to compute the density response function
METHOD RI_RPA_GPW
! Use Obara-Saika integrals instead of GPW integrals
! since OS is much faster
ERI_METHOD OS
&RI_RPA
! use 100 quadrature points to perform the
! frequency integration in GW
RPA_NUM_QUAD_POINTS 100
! SIZE_FREQ_INTEG_GROUP is a group size for parallelization and
! should be increased for large calculations to prevent out of memory.
! maximum for SIZE_FREQ_INTEG_GROUP is the number of MPI tasks
SIZE_FREQ_INTEG_GROUP 1
GW
&RI_G0W0
! compute the G0W0@PBE energy of HOMO-9,
! HOMO-8, ... , HOMO-1, HOMO
CORR_OCC 10
! compute the G0W0@PBE energy of LUMO,
! LUMO+1, ... , LUMO+20
CORR_VIRT 20
! fit a Pade approximant to the correlation self-energy
! as function of imaginary frequency. this has been done
! in the GW100 benchmark set and turned out to be reliable
ANALYTIC_CONTINUATION PADE
! for solving the quasiparticle equation, the Newton method
! is used as in the GW100 benchmark
CROSSING_SEARCH NEWTON
! use the RI approximation for the exchange part of the self-energy
RI_SIGMA_X
&END RI_G0W0
&END RI_RPA
! NUMBER_PROC is a group size for parallelization and should
! be increased for large calculations
NUMBER_PROC 1
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 10.0 10.0 10.0
PERIODIC NONE
&END CELL
&COORD
O 0.0000 0.0000 0.0000
H 0.7571 0.0000 0.5861
H -0.7571 0.0000 0.5861
&END COORD
&TOPOLOGY
&CENTER_COORDINATES
&END
&END TOPOLOGY
&KIND H
! def2-QZVP is the basis which has been used in the GW100 paper
BASIS_SET def2-QZVP
! just use a very large RI basis to ensure excellent
! convergence with respect to the RI basis
RI_AUX_BASIS RI-5Z
POTENTIAL ALL
&END KIND
&KIND O
BASIS_SET def2-QZVP
RI_AUX_BASIS RI-5Z
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
RUN_TYPE ENERGY
PROJECT ALL_ELEC
PRINT_LEVEL MEDIUM
&END GLOBAL