&GLOBAL
PROJECT sodal
RUN_TYPE ENERGY
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_ADMM
! the pcseg-n and admm-n basis set families can be downloaded at https://www.basissetexchange.org
BASIS_SET_FILE_NAME BASIS_PCSEG
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
AUTO_BASIS RI_XAS MEDIUM
&QS
METHOD GAPW ! GAPW is necessary for core states
&END QS
&AUXILIARY_DENSITY_MATRIX_METHOD ! The ADMM methog greatly accelerated the ground state calculation
ADMM_PURIFICATION_METHOD NONE ! This is the simplest ADMM scheme and has proven to work well
&END AUXILIARY_DENSITY_MATRIX_METHOD
&SCF
MAX_SCF 30
EPS_SCF 1.0E-06
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF
MAX_SCF 6
EPS_SCF 1.0E-06
&END
&END SCF
&MGRID
CUTOFF 400
REL_CUTOFF 40
NGRIDS 5
&END
&XC
&XC_FUNCTIONAL PBE ! This is the PBEh functional with 45% HFX
&PBE ! Large fraction of HFX are ususally needed for XAS LR-TDDFT
SCALE_X 0.55
&END
&END XC_FUNCTIONAL
&HF
FRACTION 0.45
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED ! The tuncated Coulomb potential has to be used in PBCs
CUTOFF_RADIUS 5.0 ! with a cutoff radius lower than half the cell size
&END INTERACTION_POTENTIAL
&SCREENING
EPS_SCHWARZ 1.0E-6 ! Screening HFX integrals boosts performance
&END SCREENING
&END HF
&END XC
&XAS_TDP
&DONOR_STATES
DEFINE_EXCITED BY_KIND ! We define the excited atoms by kind, which is named Alx here
KIND_LIST Alx ! There is only one Alx atom in the coordinates since all Al
STATE_TYPES 1s ! atoms are equivalent under symmetry. The Alx atom is the only
N_SEARCH 1 ! one decribed at all-electron level, which is why we use
&END DONOR_STATES ! N_SEARCH = 1. There is also no need to LOCALIZE
TAMM_DANCOFF ! TDA is turned on by default, but we make it explicit here
GRID Alx 150 300
ENERGY_RANGE 20.0 ! This means that we onluy solve for excitation energies that are
! up to 20.0 eV above the first energy
&OT_SOLVER
MINIMIZER DIIS ! The iterative OT solver is typically more efficient than
EPS_ITER 1.0E-4 ! full diagonalization for large systems
&END OT_SOLVER
&KERNEL
&XC_FUNCTIONAL PBE
&PBE
SCALE_X 0.55
&END
&END XC_FUNCTIONAL
&EXACT_EXCHANGE
OPERATOR TRUNCATED
RANGE 5.0
SCALE 0.45
&END EXACT_EXCHANGE
&END KERNEL
&END XAS_TDP
&END DFT
&SUBSYS
&CELL
ABC 10.467947 10.651128 14.393541
&END CELL
&TOPOLOGY
COORD_FILE_NAME sodal.xyz
COORD_FILE_FORMAT xyz
&END TOPOLOGY
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
BASIS_SET AUX_FIT FIT3
POTENTIAL GTH-PBE
&END KIND
&KIND Na
ELEMENT Na
BASIS_SET DZVP-MOLOPT-SR-GTH
BASIS_SET AUX_FIT FIT3
POTENTIAL GTH-PBE
&END
&KIND Al
BASIS_SET DZVP-MOLOPT-SR-GTH
BASIS_SET AUX_FIT FIT3
POTENTIAL GTH-PBE
&END
&KIND Alx ! All atoms but the single Alx are described using pseudopotentials
ELEMENT Al ! This greatly reduces the number of basis function and the cost of
BASIS_SET pcseg-2 ! the calculation in general. AUX_FIT basis sets are for ADMM
BASIS_SET AUX_FIT admm-2
POTENTIAL ALL
&END
&END SUBSYS
&END FORCE_EVAL