DFT

Controls electronic-structure settings for Quickstep and related Gaussian-basis DFT methods. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

AUTO_BASIS

Type: string[ ]
Default: X X
Repeatable: yes
Usage: AUTO_BASIS {basis_type} {basis_size}

Description: Specify type and size of automatically generated auxiliary (RI) basis sets. Exactly two arguments are required for this option. The first argument of basis type should be one of the following: RI_AUX, AUX_FIT, LRI_AUX, P_LRI_AUX, RI_HXC, RI_XAS, or RI_HFX. The second argument of basis size should be one of the following: SMALL, MEDIUM, LARGE, or HUGE. The default is not using any of these basis sets, requested by AUTO_BASIS X X (exactly as written here).

Mentions: ⭐Preliminaries, ⭐X-Ray Absorption from TDDFT

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BASIS_SET_FILE_NAME

Type: string
Default: BASIS_SET
Repeatable: yes
Usage: BASIS_SET_FILE_NAME

Description: Name of a basis-set library file, optionally including a path. This keyword can be repeated to search several basis-set files.

Mentions: ⭐Basis Sets

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CHARGE

Type: integer
Default: 0
Usage: CHARGE -1

Description: The total charge of the system

Mentions: ⭐Troubleshooting, ⭐How to make a SCF run converge, ⭐Electrostatics and Poisson Solvers, ⭐RESP Charges

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CORE_CORR_DIP

Type: logical
Default: F
Lone keyword: T
Usage: CORE_CORR_DIP .TRUE.

Description: If the total CORE_CORRECTION is non-zero and surface dipole correction is switched on, presence of this keyword will adjust electron density via MO occupation to reflect the total CORE_CORRECTION. The default value is .FALSE.

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EPS_U_J_LOOP

Type: real
Default: 1.00000000E-002 [hartree]
Usage: EPS_U_J_LOOP [eV] 0.01

Description: Convergence threshold for the self-consistent update of U and J parameters in the minimum tracking linear response calculation.

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MAX_MTLR_LOOP

Type: integer
Default: 10
Usage: MAX_MTLR_LOOP 10

Description: Max number of iterations for calculated self-consistent linear response U and J.

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MULTIPLICITY

Type: integer
Default: 0
Aliases: MULTIP
Usage: MULTIPLICITY 3

Description: Two times the total spin plus one. Specify 3 for a triplet, 4 for a quartet, and so on. Default is 1 (singlet) for an even number and 2 (doublet) for an odd number of electrons.

Mentions: ⭐Troubleshooting, ⭐How to make a SCF run converge

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PLUS_U_METHOD

Type: enum
Default: MULLIKEN
Usage: PLUS_U_METHOD Lowdin

Description: Method employed for the calculation of the DFT+U contribution

Valid values:

  • LOWDIN Method based on Lowdin population analysis (computationally expensive, since the diagonalization of the overlap matrix is required, but possibly more robust than Mulliken)

  • MULLIKEN Method based on Mulliken population analysis using the net AO and overlap populations (computationally cheap method)

  • MULLIKEN_CHARGES Method based on Mulliken gross orbital populations (GOP)

  • TENSORIAL Method based on Tensorial population analysis approach

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POTENTIAL_FILE_NAME

Type: string
Default: POTENTIAL
Repeatable: yes
Usage: POTENTIAL_FILE_NAME

Description: Name of the pseudopotential library file, optionally including a path. This keyword can be repeated to search several pseudopotential files. Files are searched in input order and the first matching potential is used. The potential selected for each kind is set with KIND%POTENTIAL.

Mentions: ⭐Pseudopotentials

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RELAX_MULTIPLICITY

Type: real
Default: 0.00000000E+000
Aliases: RELAX_MULTIP
Usage: RELAX_MULTIPLICITY 0.00001

Description: Tolerance in Hartrees. Do not enforce the occupation of alpha and beta MOs due to the initially defined multiplicity, but rather follow the Aufbau principle. A value greater than zero activates this option. If alpha/beta MOs differ in energy less than this tolerance, then alpha-MO occupation is preferred even if it is higher in energy (within the tolerance). Such spin-symmetry broken (spin-polarized) occupation is used as SCF input, which (is assumed to) bias the SCF towards a spin-polarized solution. Thus, larger tolerance increases chances of ending up with spin-polarization. This option is only valid for unrestricted (i.e. spin polarised) Kohn-Sham (UKS) calculations. It also needs non-zero ADDED_MOS to actually affect the calculations, which is why it is not expected to work with OT and may raise errors when used with OT. For more details see this discussion.

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ROKS

Type: logical
Default: F
Aliases: RESTRICTED_OPEN_KOHN_SHAM
Lone keyword: T
Usage: ROKS

Description: Requests a restricted open Kohn-Sham calculation

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SORT_BASIS

Type: enum
Default: DEFAULT
Usage: SORT_BASIS EXP

Description: Sorts basis functions according to a selected criterion. Sorting by exponent can improve data locality for selected exact-exchange and RI workflows.

Valid values:

  • DEFAULT don’t sort

  • EXP sort w.r.t. exponent

Mentions: ⭐HFX-RI for Γ-Point (non-periodic)

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SUBCELLS

Type: real
Default: 2.00000000E+000
Usage: SUBCELLS 1.5

Description: Read the grid size for subcell generation in the construction of neighbor lists.

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SURFACE_DIPOLE_CORRECTION

Type: logical
Default: F
Aliases: SURFACE_DIPOLE, SURF_DIP
Lone keyword: T
Usage: SURF_DIP

Description: For slab calculations with asymmetric geometries, activate the correction of the electrostatic potential with by compensating for the surface dipole. Implemented only for slabs with normal parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR

References: Bengtsson1999

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SURF_DIP_DIR

Type: enum
Default: Z
Usage: SURF_DIP_DIR Z

Description: Cartesian axis parallel to surface normal.

Valid values:

  • X Along x

  • Y Along y

  • Z Along z

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SURF_DIP_POS

Type: real
Default: -1.00000000E+000
Usage: SURF_DIP_POS -1.0_dp

Description: This keyword assigns an user defined position in Angstroms in the direction normal to the surface (given by SURF_DIP_DIR). The default value is -1.0_dp which appplies the correction at a position that has minimum electron density on the grid.

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SURF_DIP_SWITCH

Type: logical
Default: F
Lone keyword: T
Usage: SURF_DIP_SWITCH .TRUE.

Description: WARNING: Experimental feature under development that will help the user to switch parameters to facilitate SCF convergence. In its current form the surface dipole correction is switched off if the calculation does not converge in (0.5*MAX_SCF + 1) outer_scf steps. The default value is .FALSE.

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UKS

Type: logical
Default: F
Aliases: UNRESTRICTED_KOHN_SHAM, LSD, SPIN_POLARIZED
Lone keyword: T
Usage: LSD

Description: Requests a spin-polarized calculation using alpha and beta orbitals, i.e. no spin restriction is applied

Mentions: ⭐Troubleshooting, ⭐How to make a SCF run converge, ⭐Extended Tight Binding

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WFN_RESTART_FILE_NAME

Type: string
Aliases: RESTART_FILE_NAME
Usage: WFN_RESTART_FILE_NAME

Description: Name of the wavefunction restart file, may include a path. If no file is specified, the default is to open the file as generated by the wfn restart print key.

Mentions: ⭐How to make a SCF run converge, ⭐Real-Time Propagation and Ehrenfest MD

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