ONETEP Keyword List

Author:: ONETEP Documentation Team
Date:: 2026-07-17

Use links marked “🔍︎” to search occurances of a keyword in all documentation pages.

ACTIVE_KE_DENSITY_GAUGE

Type:: Double-Precision
Default:: 0.0
Unit:: None
Level:: Expert
Group:: None
Search:: ACTIVE_KE_DENSITY_GAUGE

Multiple of Laplacian of active region density to add to active region KE density in EMFT

ACTIVE_REGION

Type:: Integer
Default:: 1
Unit:: None
Level:: Expert
Group:: None
Search:: ACTIVE_REGION

Defines which region is the active region used for the higher level calculation within an embedding mean field theory calculation

ACTIVE_XC_FUNCTIONAL

Type:: String
Default:: Unknown
Unit:: None
Level:: Expert
Group:: None
Search:: ACTIVE_XC_FUNCTIONAL

Defines the xc functional used for the higher level calculation within an embedding mean field theory calculation

ANHARMONIC_CALCULATE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: ANHARMONIC_CALCULATE

Active the calculation of the IR spectrum

ANH_ACF_FACTOR

Type:: String
Default:: ‘NONE’
Unit:: None
Level:: Basic
Group:: None
Search:: ANH_ACF_FACTOR

Prefactor for the autocorrelation function

ANH_APPLY_FILTER

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: ANH_APPLY_FILTER

Apply the gaussian filter

ANH_FIRST_ITER

Type:: Integer
Default:: 0
Unit:: None
Level:: Basic
Group:: None
Search:: ANH_FIRST_ITER

First md iteration to include in the autocorrelation

ANH_LAST_ITER

Type:: Integer
Default:: 0
Unit:: None
Level:: Basic
Group:: None
Search:: ANH_LAST_ITER

Last md iteration to include in the autocorrelation

ANH_MD_TEMP

Type:: Physical
Default:: 0.0
Unit:: kelvin
Level:: Basic
Group:: None
Search:: ANH_MD_TEMP

Temperature in the md simulation

ANH_PLOT_ALL

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: ANH_PLOT_ALL

Plot the whole IR spectrum

ANH_PLOT_FIRSTFREQ

Type:: Physical
Default:: 0.0
Unit:: 1/cm
Level:: Basic
Group:: None
Search:: ANH_PLOT_FIRSTFREQ

First freq to be shown in the IR table

ANH_PLOT_LASTFREQ

Type:: Physical
Default:: 0.0
Unit:: 1/cm
Level:: Basic
Group:: None
Search:: ANH_PLOT_LASTFREQ

Last freq to be shown in the IR table

ANH_QC_FACTOR

Type:: String
Default:: ‘HARMONIC’
Unit:: None
Level:: Basic
Group:: None
Search:: ANH_QC_FACTOR

Quantum correction factor in IR spectrum

ANH_TYPE

Type:: String
Default:: ‘IR_CALCULATION’
Unit:: None
Level:: Basic
Group:: None
Search:: ANH_TYPE

Describe the type of calculation to perform

AUGBOX_PREF

Type:: String
Default:: ‘0 0 0’
Unit:: None
Level:: Intermediate
Group:: GENERAL
Search:: AUGBOX_PREF

Preferred Augmentation box dimensions

AUG_FUNCS_RECIP

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: None
Search:: AUG_FUNCS_RECIP

Construct Augmentation functions in recip space (T) or real (F)

BLOCK_ORTHOGONALISE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: IO
Search:: BLOCK_ORTHOGONALISE

Orthogonalise environment NGWFs wrt active subsystem

BSUNFLD_CALCULATE

Type:: Boolean
Default:: None
Unit:: None
Level:: Intermediate
Group:: BS_UNFOLDING
Search:: BSUNFLD_CALCULATE

Logical flag for bandstructure unfolding calculation

BSUNFLD_KPOINT_PATH

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: BS_UNFOLDING
Search:: BSUNFLD_KPOINT_PATH

Primitive-cell k-point path for bandstructure unfolding calculation

K-point path for bandstructure unfolding calculation.

Note

Syntax:

%BLOCK BSUNFLD_KPOINT_PATH
k1x k1y k1z
k2x k2y k2z
 .   .   .
kNx kNy kNz
%ENDBLOCK BSUNFLD_KPOINT_PATH

Example:

%BLOCK BSUNFLD_KPOINT_PATH
0.0 0.0 0.0
0.0 0.0 0.5
%ENDBLOCK BSUNFLD_KPOINT_PATH

BSUNFLD_NUM_ATOMS_PRIM

Type:: Integer
Default:: 0
Unit:: None
Level:: Intermediate
Group:: BS_UNFOLDING
Search:: BSUNFLD_NUM_ATOMS_PRIM

Number of atoms in implicit primitive-cell

BSUNFLD_NUM_EIGENVALUES

Type:: Integer
Default:: -1
Unit:: None
Level:: Intermediate
Group:: BS_UNFOLDING
Search:: BSUNFLD_NUM_EIGENVALUES

Enforce provided number of kpts per path

BSUNFLD_NUM_KPTS_PATH

Type:: Integer
Default:: 2
Unit:: None
Level:: Intermediate
Group:: BS_UNFOLDING
Search:: BSUNFLD_NUM_KPTS_PATH

Number of primitive-cell kpts sampled along each path

BSUNFLD_RESTART

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: BS_UNFOLDING
Search:: BSUNFLD_RESTART

Restart a bs-unfolding calculation

BSUNFLD_TRANSFORMATION

Type:: String
Default:: ‘1 0 0 0 1 0 0 0 1’
Unit:: None
Level:: Intermediate
Group:: BS_UNFOLDING
Search:: BSUNFLD_TRANSFORMATION

Transformation matrix (flattened) between primitive-cell and supercell lattice vectors

Transformation matrix (flattened) between primitive-cell and supercell lattice vectors when unfolding bandstructure

Note

Syntax:

%BLOCK BSUNFLD_TRANSFORMATION
S11 S12 S12
S21 S22 S23
S31 S32 S33
%ENDBLOCK BSUNFLD_TRANSFORMATION

Example:

%BLOCK BSUNFLD_TRANSFORMATION
5 0 0
0 5 0
0 0 5
%ENDBLOCK BSUNFLD_TRANSFORMATION

BS_KPOINT_PATH

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: None
Search:: BS_KPOINT_PATH

K-point path for bandstructure calculation

K-point path for bandstructure calculation.

Note

Syntax:

%BLOCK BS_KPOINT_PATH
k1x k1y k1z
k2x k2y k2z
 .   .   .
kNx kNy kNz
%ENDBLOCK BS_KPOINT_PATH

Example:

%BLOCK BS_KPOINT_PATH
0.0 0.0 0.0
0.0 0.0 0.5
%ENDBLOCK BS_KPOINT_PATH

BS_KPOINT_PATH_SPACING

Type:: Physical
Default:: 0.1889727
Unit:: 1/bohr
Level:: Intermediate
Group:: None
Search:: BS_KPOINT_PATH_SPACING

K-point spacing along bandstructure path

K-point spacing along the bandstructure path.

Note

Syntax:

BS_KPOINT_PATH_SPACING [Physical]

Example:

BS_KPOINT_PATH_SPACING 0.004 "1/bohr"

BS_METHOD

Type:: String
Default:: ‘TB’
Unit:: None
Level:: Intermediate
Group:: None
Search:: BS_METHOD

Method to use: ‘PW’ or ‘TB’

The method to use for the calculation of band structures - either the tight-binding style method or the k.p perturbation theory style method.

Note

Syntax:

BS_METHOD [Integer]

Example:

BS_METHOD kp

BS_NUM_EIGENVALUES

Type:: Integer
Default:: -1
Unit:: None
Level:: Intermediate
Group:: None
Search:: BS_NUM_EIGENVALUES

Num of energy and occ. eigenvalues to print below and above the Fermi level from a bs calc

Number of energy and occupancy eigenvalues to print below and above the Fermi level from a bandstructure calculation. If left as default all eigenvalues (2 x number of occupied states) will be printed.

Note

Syntax:

BS_NUM_EIGENVALUES [Integer]

Example:

BS_NUM_EIGENVALUES 10

BS_PERTURBATIVE_SOC

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: BS
Search:: BS_PERTURBATIVE_SOC

Add perturbative spin-orbit couplings to the bandstructure calculation.

BS_UNFOLD

Type:: String
Default:: ‘0 0 0’
Unit:: None
Level:: Intermediate
Group:: None
Search:: BS_UNFOLD

Number of times to unfold Brillouin zone in each lattice direction

CACHE_LIMIT_FOR_DKNBLKS

Type:: Integer
Default:: -1
Unit:: None
Level:: Expert
Group:: HFX
Search:: CACHE_LIMIT_FOR_DKNBLKS

Max cache size for remote DKN blocks (in MiB)

CACHE_LIMIT_FOR_EXPANSIONS

Type:: Integer
Default:: 1024
Unit:: None
Level:: Expert
Group:: HFX
Search:: CACHE_LIMIT_FOR_EXPANSIONS

Max cache size for expanded potentials (in MiB)

CACHE_LIMIT_FOR_PRODS

Type:: Integer
Default:: 1024
Unit:: None
Level:: Expert
Group:: HFX
Search:: CACHE_LIMIT_FOR_PRODS

Max cache size for Aa-Dd NGWF products (in MiB) in HFx

CACHE_LIMIT_FOR_SWOPS

Type:: Integer
Default:: 1024
Unit:: None
Level:: Expert
Group:: SWX
Search:: CACHE_LIMIT_FOR_SWOPS

Max cache size for SWs or SWpots in PPDs (in MiB)

CACHE_LIMIT_FOR_SWOPS2

Type:: Integer
Default:: 1024
Unit:: None
Level:: Expert
Group:: SWX
Search:: CACHE_LIMIT_FOR_SWOPS2

Max cache size for SWs or SWpots at points (in MiB)

CDFT_ATOM_CHARGE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_ATOM_CHARGE

Perform an ATOM-CHARGE-constrained CDFT simulation

Activate atom charge-constrained-DFT mode. This mode is incompatible with any other cDFT-mode.

Note

Syntax:

CDFT_ATOM_CHARGE [Logical]

Example:

CDFT_ATOM_CHARGE T

CDFT_ATOM_SPIN

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_ATOM_SPIN

Perform an ATOM-SPIN-constrained CDFT simulation

Activate atom magnetic-moment-constrained-DFT mode. This mode is incompatible with any other cDFT-mode.

Note

Syntax:

CDFT_ATOM_SPIN [Logical]

Example:

CDFT_ATOM_SPIN T

CDFT_CG_MAX

Type:: Integer
Default:: 5
Unit:: None
Level:: Expert
Group:: CDFT
Search:: CDFT_CG_MAX

Number of U-opt iterations to reset CG

Specifies the maximum number of constraining potential (Uq/s) conjugate gradient iterations between resets.

Note

Syntax:

CDFT_CG_MAX [Real]

Example:

CDFT_CG_MAX 1

CDFT_CG_MAX_STEP

Type:: Double-Precision
Default:: 50.0
Unit:: None
Level:: Expert
Group:: CDFT
Search:: CDFT_CG_MAX_STEP

Maximum length of trial step for cDFT optimisation line search

Maximum length of trial step for the constraining potential (Uq/s) optimisation line search.

Note

Syntax:

CDFT_CG_MAX_STEP [Real]

Example:

CDFT_CG_MAX_STEP 10.0

CDFT_CG_THRESHOLD

Type:: Double-Precision
Default:: 0.001
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_CG_THRESHOLD

RMS gradient convergence threshold for U-pot. in CDFT

Specifies the convergence threshold for the RMS gradient of the constraining potentials (Uq/s).

Note

Syntax:

CDFT_CG_THRESHOLD [Real]

Example:

CDFT_CG_THRESHOLD 0.01

CDFT_CG_TYPE

Type:: String
Default:: ‘NGWF_FLETCHER’
Unit:: None
Level:: Expert
Group:: CDFT
Search:: CDFT_CG_TYPE

Type of CG coefficient for CDFT U-optimisation NGWF_POLAK = Polak-Ribbiere formula; NGWF_FLETCHER = Fletcher-Reeves formula.

Specifies the variant of the conjugate gradients algorithm used for the optimization of the constraining potentials (Uq/s), currently either NGWF_FLETCHER for Fletcher-Reeves or NGWF_POLAK for Polak-Ribiere.

Note

Syntax:

CDFT_CG_TYPE [Text]

Example:

CDFT_CG_TYPE NGWF_POLAK

CDFT_CHARGE_ACCEPTOR_TARGET

Type:: Double-Precision
Default:: 0.0
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_CHARGE_ACCEPTOR_TARGET

Targeted group-CHARGE for GROUP-CHARGE-ACCEPTOR-constrained cDFT

Targeted acceptor-group electron population for acceptor-group charge-constrained-DFT mode [ CDFT_GROUP_CHARGE_ACCEPTOR = T].

Note

Syntax:

CDFT_CHARGE_ACCEPTOR_TARGET [Real]

Example:

; Constrain Nup+Ndown=17 e in subspace.

CDFT_CHARGE_DONOR_TARGET

Type:: Double-Precision
Default:: 0.0
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_CHARGE_DONOR_TARGET

Targeted group-CHARGE for GROUP-CHARGE-DONOR-constrained cDFT

Targeted donor-group electron population for donor-group charge-constrained-DFT mode [ CDFT_GROUP_CHARGE_DONOR = T]

Note

Syntax:

CDFT_CHARGE_DONOR_TARGET [Real]

Example:

; Constrain Nup+Ndown=17 e in subspace.

CDFT_CONTINUATION

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_CONTINUATION

Logical to restart (from the *.cdft file) a cDFT U-optimisation

Continue a constraining potential (Uq/s) optimisation from a previous run using the .cdft file with the latest cDFT-potentials. CDFT_CONTINUATION = T allows also to perform single-point cDFT runs ( MAXIT_CDFT_U_CG = 0) reading atom-specific constraining potentials from .cdft file (instead of species-specific ones from the CONSTRAINED_DFT block). For CDFT_CONTINUATION = T, the constraining potentials (Uq/s) are read from the .cdft file no matter the setting of CDFT_GURU .

Note

Syntax:

CDFT_CONTINUATION [Logical]

Example:

CDFT_CONTINUATION T

CDFT_ELEC_ENERGY_TOL

Type:: Physical
Default:: -0.0001
Unit:: hartree
Level:: Intermediate
Group:: CDFT
Search:: CDFT_ELEC_ENERGY_TOL

Tolerance on total energy change during CDFT optimisation

Tolerance on energy change per atom during CDFT optimisation. If negative, the option is deactivated.

Note

Syntax:

CDFT_ELEC_ENERGY_TOL [Value] [Unit]

Example:

CDFT_ELEC_ENERGY_TOL 0.01 hartree

CDFT_GROUP_CHARGE_ACCEPTOR

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_GROUP_CHARGE_ACCEPTOR

Perform an ACCEPTOR GROUP-CHARGE-constrained CDFT simulation

Activate acceptor-group charge-constrained-DFT mode. This mode is compatible with CDFT_GROUP_CHARGE_DONOR and CDFT_GROUP_SPIN_ACCEPTOR / CDFT_GROUP_SPIN_DONOR cDFT-modes, and incompatible with CDFT_ATOM_CHARGE / CDFT_ATOM_SPIN and CDFT_GROUP_CHARGE_DIFF / CDFT_GROUP_SPIN_DIFF modes.

Note

Syntax:

CDFT_GROUP_CHARGE_ACCEPTOR [Logical]

Example:

CDFT_GROUP_CHARGE_ACCEPTOR T

CDFT_GROUP_CHARGE_DIFF

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_GROUP_CHARGE_DIFF

Perform a GROUP-CHARGE-DIFFERENCE-constrained CDFT simulation

Activate group charge-difference constrained-DFT mode. This mode is compatible with CDFT_GROUP_SPIN_DIFF cDFT mode only. Thus, it is incompatible with any other CDFT_ATOM_CHARGE/SPIN and CDFT_GROUP_CHARGE/SPIN_ACCEPTOR/DONOR cDFT modes.

Note

Syntax:

CDFT_GROUP_CHARGE_DIFF [Logical]

Example:

CDFT_GROUP_CHARGE_DIFF T

CDFT_GROUP_CHARGE_DIFF_TARGET

Type:: Double-Precision
Default:: 0.0
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_GROUP_CHARGE_DIFF_TARGET

Targeted CHARGE difference (acceptor-donor) for GROUP-CHARGE-DIFFERENCE-constrained cDFT

Targeted electron population difference between acceptor and donor group for group-charge-difference constrained-DFT mode [ CDFT_GROUP_CHARGE_DIFF =T].

Note

Syntax:

CDFT_GROUP_CHARGE_DIFF_TARGET [Real]

Example:

CDFT_GROUP_CHARGE_DIFF_TARGET 2

CDFT_GROUP_CHARGE_DONOR

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_GROUP_CHARGE_DONOR

Perform a DONOR GROUP-CHARGE-constrained CDFT simulation

Activate donor-group charge-constrained-DFT mode. This mode is compatible with CDFT_GROUP_CHARGE_ACCEPTOR and CDFT_GROUP_SPIN_ACCEPTOR / CDFT_GROUP_SPIN_DONOR cDFT-modes, and incompatible with CDFT_ATOM_CHARGE / CDFT_ATOM_SPIN and CDFT_GROUP_CHARGE_DIFF / CDFT_GROUP_SPIN_DIFF modes.

Note

Syntax:

CDFT_GROUP_CHARGE_DONOR [Logical]

Example:

CDFT_GROUP_CHARGE_DONOR T

CDFT_GROUP_CHARGE_DOWN_ONLY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_GROUP_CHARGE_DOWN_ONLY

Logical to constrain only UP electrons

Constrain only SPIN-DOWN channel in CDFT_GROUP_CHARGE_ACCEPTOR , CDFT_GROUP_CHARGE_DONOR and CDFT_GROUP_CHARGE_DIFF modes. To avoid disaster, make sure the specified CDFT_CHARGE_ACCEPTOR/DONOR_TARGET or CDFT_CHARGE_DIFF_TARGET keywords are consistent with the fact only one spin channel is being constrained. This functionality is NOT compatible with CDFT_GROUP_CHARGE_UP_ONLY, CDFT_ATOM_CHARGE/SPIN, and CDFT_GROUP_SPIN_ACCEPTOR/DONOR and CDFT_GROUP_SPIN_DIFF cDFT modes.

Note

Syntax:

CDFT_GROUP_CHARGE_DOWN_ONLY [Logical]

Example:

CDFT_GROUP_CHARGE_DOWN_ONLY T

CDFT_GROUP_CHARGE_UP_ONLY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_GROUP_CHARGE_UP_ONLY

Logical to constrain only UP electrons

Constrain only SPIN-UP channel in CDFT_GROUP_CHARGE_ACCEPTOR , CDFT_GROUP_CHARGE_DONOR and CDFT_GROUP_CHARGE_DIFF modes. To avoid disaster, make sure the specified CDFT_CHARGE_ACCEPTOR/DONOR_TARGET or CDFT_CHARGE_DIFF_TARGET keywords are consistent with the fact only one spin channel is being constrained. This functionality is NOT compatible with CDFT_GROUP_CHARGE_UP_ONLY, CDFT_ATOM_CHARGE/SPIN, and CDFT_GROUP_SPIN_ACCEPTOR/DONOR and CDFT_GROUP_SPIN_DIFF cDFT modes.

Note

Syntax:

CDFT_GROUP_CHARGE_UP_ONLY [Logical]

Example:

CDFT_GROUP_CHARGE_UP_ONLY T

CDFT_GROUP_SPIN_ACCEPTOR

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_GROUP_SPIN_ACCEPTOR

Perform an ACCEPTOR GROUP-SPIN-constrained CDFT simulation

Activate acceptor-group magnetic-moment-constrained-DFT mode. This mode is compatible with CDFT_GROUP_SPIN_DONOR and CDFT_GROUP_CHARGE_ACCEPTOR / CDFT_GROUP_CHARGE_DONOR cDFT-modes, and incompatible with CDFT_ATOM_CHARGE / CDFT_ATOM_SPIN and CDFT_GROUP_CHARGE_DIFF / CDFT_GROUP_SPIN_DIFF modes.

Note

Syntax:

CDFT_GROUP_SPIN_ACCEPTOR [Logical]

Example:

CDFT_GROUP_SPIN_ACCEPTOR T

CDFT_GROUP_SPIN_DIFF

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_GROUP_SPIN_DIFF

Perform a GROUP-SPIN-DIFFERENCE-constrained CDFT simulation

Activate group magnetic-moment-difference constrained-DFT mode. This mode is compatible with CDFT_GROUP_CHARGE_DIFF cDFT mode only. Thus, it is incompatible with any other CDFT_ATOM_CHARGE/SPIN and CDFT_GROUP_CHARGE/SPIN_ACCEPTOR/DONOR cDFT modes.

Note

Syntax:

CDFT_GROUP_SPIN_DIFF [Logical]

Example:

CDFT_GROUP_SPIN_DIFF T

CDFT_GROUP_SPIN_DIFF_TARGET

Type:: Double-Precision
Default:: 0.0
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_GROUP_SPIN_DIFF_TARGET

Targeted SPIN difference (acceptor-donor) for GROUP-SPIN-DIFFERENCE-constrained cDFT

Targeted magnetic-moment difference between acceptor and donor group for group-magnetic-moment-difference constrained-DFT mode [ CDFT_GROUP_SPIN_DIFF =T].

Note

Syntax:

CDFT_GROUP_SPIN_DIFF_TARGET [Real]

Example:

CDFT_GROUP_SPIN_DIFF_TARGET 2

CDFT_GROUP_SPIN_DONOR

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_GROUP_SPIN_DONOR

Perform a DONOR GROUP-SPIN-constrained CDFT simulation

Activate donor-group magnetic-moment-constrained-DFT mode. This mode is compatible with CDFT_GROUP_SPIN_ACCEPTOR and CDFT_GROUP_CHARGE_ACCEPTOR / CDFT_GROUP_CHARGE_DONOR cDFT-modes, and incompatible with CDFT_ATOM_CHARGE / CDFT_ATOM_SPIN and CDFT_GROUP_CHARGE_DIFF / CDFT_GROUP_SPIN_DIFF modes.

Note

Syntax:

CDFT_GROUP_SPIN_DONOR [Logical]

Example:

CDFT_GROUP_SPIN_DONOR T

CDFT_GURU

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_GURU

Let the user signal she/he does not need helpt with the cDFT U-initialisation

Tell ONETEP you are a cDFT-expert and prevent it from initialising the active |Uq/s| to the failsafe value of 1 eV, overwriting the values entered in the CONSTRAINED_DFT (Uq/s) block.

Note

Syntax:

CDFT_GURU [Logical]

Example:

CDFT_GURU T

CDFT_HUBBARD

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_HUBBARD

Perform a constrained-DFT+U simulation

Activate the constrained-DFT+U functionality. It requires specifications of a positive value for the Hubbard correction (Uh) in the CONSTRAINED_DFT Block.

Note

Syntax:

CDFT_HUBBARD [Logical]

Example:

CDFT_HUBBARD T

CDFT_MAX_GRAD

Type:: Double-Precision
Default:: 0.001
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_MAX_GRAD

Maximum permissible value of CDFT U-Gradient for convergence

Specifies the convergence threshold for the maximum value of the constraining-potential (Uq/s) gradient at any cDFT-site.

Note

Syntax:

CDFT_MAX_GRAD [Real]

Example:

CDFT_MAX_GRAD 0.01

CDFT_MULTI_PROJ

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_MULTI_PROJ

Logical to use mutiple angular-momentum projectors on one cDFT-site

Activate the “as many cDFT-projectors as NGWFs” cDFT-mode. In this mode, the number of cDFT-projectors for a given cDFT-atom equals the number of NWGFs for that atom as specified in the SPECIES block. Both the cDFT-projectors and the NGWFs are localised within spheres of the same radius. When activated, this mode overwrites the L-projectors and Z-projectors settings in the CONSTRAINED_DFT block, and the cDFT-projectors are built according to the settings in the SPECIES_ATOMIC_SET block for that atom=cDFT-site.

Note

Syntax:

CDFT_MULTI_PROJ [Logical]

Example:

CDFT_MULTI_PROJ T

CDFT_PRINT_ALL_OCC

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_PRINT_ALL_OCC

Logical to have the occupancy-matrix of all the CDFT-atoms printed in stdout

Print detailed information of occupancies for al the cDFT-sites, for OUTPUT_DETAIL = VERBOSE.

Note

Syntax:

CDFT_PRINT_ALL_OCC [Logical]

Example:

CDFT_PRINT_ALL_OCC T

CDFT_READ_PROJECTORS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_READ_PROJECTORS

Logical to read cDFT-projectors from file

CDFT_SPIN_ACCEPTOR_TARGET

Type:: Double-Precision
Default:: 0.0
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_SPIN_ACCEPTOR_TARGET

Targeted group-SPIN for GROUP-SPIN-ACCEPTOR-constrained cDFT

Targeted group magnetic-moment for acceptor-group magnetic-moment constrained-DFT mode [ CDFT_GROUP_SPIN_ACCEPTOR = T].

Note

Syntax:

CDFT_SPIN_ACCEPTOR_TARGET [Real]

Example:

; Constrain Nup-Ndown=-2 e in subspace.

CDFT_SPIN_DONOR_TARGET

Type:: Double-Precision
Default:: 0.0
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_SPIN_DONOR_TARGET

Targeted group-SPIN for GROUP-SPIN-DONOR-constrained cDFT

Targeted group magnetic-moment for donor-group magnetic-moment constrained-DFT mode [ CDFT_GROUP_SPIN_DONOR = T].

Note

Syntax:

CDFT_SPIN_DONOR_TARGET [Real]

Example:

; Constrain Nup-Ndown=-2 e in subspace.

CDFT_TIGHT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_TIGHT

Logical to activate tight NGWFs-cDFT optimisation

CDFT_TRIAL_LENGTH

Type:: Double-Precision
Default:: 0.1
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_TRIAL_LENGTH

Trial length for cDFT line-search

Specifies initial trial length for first step of constraining-potential (Uq/s) conjugate gradients optimisation.

Note

Syntax:

CDFT_TRIAL_LENGTH [Real]

Example:

CDFT_TRIAL_LENGTH 1.0

CDFT_WRITE_POTENTIALS

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CDFT_WRITE_POTENTIALS

Logical to write cDFT-potentials into file

CHARGE

Type:: Physical
Default:: 0.0
Unit:: e
Level:: Basic
Group:: None
Search:: CHARGE

The total charge of the system

Specifies the total CHARGE of the system in units of the proton CHARGE i.e. a positive CHARGE corresponds to a system deficient of electrons.

Note

Syntax:

CHARGE [Integer]

Example:

CHARGE +1

CHECK_ATOMS

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: None
Search:: CHECK_ATOMS

Check atoms on top of each other

Perform a check on the atomic positions to ensure that no two atoms are unphysically close.

Note

Syntax:

CHECK_ATOMS [Logical]

Example:

CHECK_ATOMS F

CHECK_DENSITY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: CHECK_DENSITY

Check density is real when using complex NGWFs

CHECK_HERMITIAN_MATS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: CHECK_HERMITIAN_MATS

Check hermitian character of complex H/S/K matrices

CHECK_STACK_SIZE

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: None
Search:: CHECK_STACK_SIZE

Check if stack size is sufficient? Set to F for valgrind.

CI_CDFT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CI_CDFT

Perform a CONFIGURATION-INTERACTION CDFT simulation

Perform a Configuration Interaction calculation based on constrained-DFT configurations.

Note

Syntax:

CI_CDFT [Logical]

Example:

CI_CDFT T

CI_CDFT_NUM_CONF

Type:: Integer
Default:: 0
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CI_CDFT_NUM_CONF

Number of cDFT-configurations for CI_CDFT simulation

Specifies the number of constrained-DFT configuration available for a CI_CDFT = T simulation.

Note

Syntax:

CI_CDFT_NUM_CONF [Integer]

Example:

CI_CDFT_NUM_CONF 4

CLASSICAL_INFO

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: None
Search:: CLASSICAL_INFO

Include classical atoms Coulomb interaction in the calculation

Introduce classical point charges in the system (no NGWFs are associated to them). The classical point charges interact via classical Coulomb interactions with the atoms and the rest of point charges. Specifies the atomic positions as Cartesian coordinates in atomic units (a0). In the above syntax, Si denotes the species of the charge (max 4 characters), Ri its position vector and Chi the charge in atomic units.

Note

Syntax:

%BLOCK CLASSICAL_INFO
S1 R1x R1y R1z Ch1
S2 R2x R2y R2z Ch2
 .   .   .   .       .
 .   .   .   .       .
SN RNx RNy RNz ChN
%ENDBLOCK CLASSICAL_INFO

Example:

%BLOCK CLASSICAL_INFO
O 19.7 21.8 22.6 -0.3
H 17.6 22.1 22.6 0.12
H 20.7 23.6 22.6 0.17
%ENDBLOCK CLASSICAL_INFO

COMMS_GROUP_SIZE

Type:: Integer
Default:: -1
Unit:: None
Level:: Intermediate
Group:: None
Search:: COMMS_GROUP_SIZE

Number of procs in a group (determines comms efficiency)

To reduce comms bandwidth in an MPI job, groups of MPI processes are specified which pre-share matrix and cell-grid data between themselves before communications-heavy routines, such as sparse matrix algebra and cell extract/deposit routines. This integer specifies the size of these groups. This might often be most advantageously be set to the size of a physical “node” of a the parallel computer (ie the number of processes which share each chunk of physical memory).

Note

Syntax:

COMMS_GROUP_SIZE [Text]

Example:

COMMS_GROUP_SIZE 16

COND_CALC_EELS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: COND
Search:: COND_CALC_EELS

Calculate matrix elements for electron energy loss spectra (EELS)

COND_CALC_MAX_EIGEN

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Basic
Group:: COND
Search:: COND_CALC_MAX_EIGEN

Calculate maximum conduction Hamiltonian eigenvalue

Calculate maximum conduction Hamiltonian eigenvalue at the start of each NGWF CG optimisation step, for use in updating the shift for the projected conduction Hamiltonian.

Note

Syntax:

COND_CALC_MAX_EIGEN [Logical]

Example:

COND_CALC_MAX_EIGEN

COND_CALC_OPTICAL_SPECTRA

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: COND
Search:: COND_CALC_OPTICAL_SPECTRA

Calculate matrix elements for optical absorption spectra

Calculate the optical matrix elements in the momentum representation, required for extended systems and molecules with large NGWF radii. If false the position representation is instead used.

Note

Syntax:

COND_CALC_OPTICAL_SPECTRA [Logical]

Example:

COND_CALC_OPTICAL_SPECTRA T

COND_EELS_FINE_PROJECTORS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: COND
Search:: COND_EELS_FINE_PROJECTORS

Directly generate core wavefunctions on the fine grid

COND_EELS_REALSPACE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: COND
Search:: COND_EELS_REALSPACE

Compute matrix elements for EELS spectra using realspace method

COND_ENERGY_GAP

Type:: Physical
Default:: 0.001
Unit:: ha
Level:: Intermediate
Group:: None
Search:: COND_ENERGY_GAP

Energy gap between highest optimised and lowest unoptimised cond state

Energy gap required above states that will be optimised during a conduction NGWF optimisation. The number of states may be increased until such a gap is found.

Note

Syntax:

COND_ENERGY_GAP [Physical]

Example:

COND_ENERGY_GAP 0.1 eV

COND_ENERGY_RANGE

Type:: Physical
Default:: -1.0
Unit:: ha
Level:: Intermediate
Group:: None
Search:: COND_ENERGY_RANGE

Energy range of optimised cond states measured from HOMO

Energy range of states that will be optimised during a conduction NGWF optimisation. This is counted as the number of states measured from the highest occupied molecular orbital (HOMO). Negative values mean this range is not used in determining the occupancy of the conduction kernel.

Note

Syntax:

COND_ENERGY_RANGE [Physical]

Example:

COND_ENERGY_RANGE 5.0 eV

COND_FIXED_SHIFT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: COND
Search:: COND_FIXED_SHIFT

Fixed projected conduction Hamiltonian shift

Keep shift for projected conduction Hamiltonian constant in COND task

COND_INIT_SHIFT

Type:: Physical
Default:: 0.0
Unit:: hartree
Level:: Basic
Group:: COND
Search:: COND_INIT_SHIFT

Initial shifting factor for projected conduction Hamiltonian

Initial shifting factor for projected conduction Hamiltonian, added to each eigenvalue.

Note

Syntax:

COND_INIT_SHIFT [Physical]

Example:

COND_INIT_SHIFT 0.1 "hartree"

COND_KERNEL_CUTOFF

Type:: Physical
Default:: 1000.0
Unit:: bohr
Level:: Basic
Group:: COND
Search:: COND_KERNEL_CUTOFF

Conduction density kernel radius

Specifies the conduction density kernel spatial cutoff in atomic units (a0). Matrix elements are only included if the corresponding conduction NGWF centres are closer than this distance.

Note

Syntax:

COND_KERNEL_CUTOFF [Physical]

Example:

COND_KERNEL_CUTOFF 25.0 "bohr"

COND_MAXIT_LNV

Type:: Integer
Default:: 10
Unit:: None
Level:: Intermediate
Group:: COND
Search:: COND_MAXIT_LNV

Max number of LNV iterations during conduction NGWF optimisation

Max number of LNV iterations during conduction NGWF optimisation.

Note

Syntax:

COND_MAXIT_LNV [Integer]

Example:

COND_MAXIT_LNV 20

COND_MINIT_LNV

Type:: Integer
Default:: 10
Unit:: None
Level:: Intermediate
Group:: COND
Search:: COND_MINIT_LNV

Min number of LNV iterations during conduction NGWF optimisation

Minimum number of LNV iterations during conduction NGWF optimisation.

Note

Syntax:

COND_MINIT_LNV [Integer]

Example:

COND_MINIT_LNV 15

COND_NUM_EXTRA_ITS

Type:: Integer
Default:: 0
Unit:: None
Level:: Intermediate
Group:: COND
Search:: COND_NUM_EXTRA_ITS

Number of NGWF iterations with extra conduction states for ‘preconditioning’

The number of iterations for which the conduction NGWFs are optimised for COND_NUM_STATES + COND_NUM_EXTRA_STATES during an initial pre-optimisation stage to help avoid becoming trapped in local minima. If COND_NUM_EXTRA_STATES = 0 this is ignored.

Note

Syntax:

COND_NUM_EXTRA_ITS [Integer]

Example:

COND_NUM_EXTRA_ITS 5

COND_NUM_EXTRA_STATES

Type:: Integer
Default:: 0
Unit:: None
Level:: Intermediate
Group:: COND
Search:: COND_NUM_EXTRA_STATES

Number of extra conduction states for initial ‘preconditioning’

The number of additional conduction states to be optimised during an initial pre-optimisation stage to help avoid becoming trapped in local minima. This follows the same guidelines as COND_NUM_STATES . See also COND_NUM_EXTRA_ITS .

Note

Syntax:

COND_NUM_EXTRA_STATES [Integer]

Example:

COND_NUM_EXTRA_STATES 10

COND_NUM_STATES

Type:: Integer
Default:: 0
Unit:: None
Level:: Basic
Group:: COND
Search:: COND_NUM_STATES

Number of conduction states to be optimised for

The number of conduction states to be optimised (spin up + down). For non-spin-polarised calculations, this should be an even number.

Note

Syntax:

COND_NUM_STATES [Integer]

Example:

COND_NUM_STATES 20

COND_PLOT_JOINT_ORBITALS

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Basic
Group:: COND
Search:: COND_PLOT_JOINT_ORBITALS

Plot orbitals in the joint basis following a conduction calculation

Plot orbitals in the joint valence-conduction NGWF basis following a conduction calculation. Applies to HOMO_PLOT and LUMO_PLOT . See also COND_PLOT_VC_ORBITALS .

Note

Syntax:

COND_PLOT_JOINT_ORBITALS [Logical]

Example:

COND_PLOT_JOINT_ORBITALS F

COND_PLOT_VC_ORBITALS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: COND
Search:: COND_PLOT_VC_ORBITALS

Plot orbitals in the val and cond NGWF basis sets after a cond calc

Plot orbitals in separate val cond bases following COND task

COND_READ_DENSKERN

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: COND
Search:: COND_READ_DENSKERN

Read in conduction density kernel

Read in the conduction density kernel from disk. If the input filename is rootname.dat then the conduction density kernel filename is rootname.dkn_cond .

Note

Syntax:

COND_READ_DENSKERN [Logical]

Example:

COND_READ_DENSKERN T

COND_READ_TIGHTBOX_NGWFS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: COND
Search:: COND_READ_TIGHTBOX_NGWFS

Read in universal tightbox conduction NGWFs

Read in the conduction NGWFs from disk. If the input filename is rootname.dat then the conduction NGWFs filename is rootname.tightbox_ngwfs_cond .

Note

Syntax:

COND_READ_TIGHTBOX_NGWFS [Logical]

Example:

COND_READ_TIGHTBOX_NGWFS T

COND_SHIFT_BUFFER

Type:: Physical
Default:: 0.1
Unit:: hartree
Level:: Basic
Group:: COND
Search:: COND_SHIFT_BUFFER

Additional buffer for updating projected Hamiltonian shift

Additional buffer to add to the highest calculated eigenvalue when updating the shift for the projected conduction Hamiltonian.

Note

Syntax:

COND_SHIFT_BUFFER [Physical]

Example:

COND_SHIFT_BUFFER 0.5 "hartree"

COND_SPEC_CALC_MOM_MAT_ELS

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Basic
Group:: COND
Search:: COND_SPEC_CALC_MOM_MAT_ELS

Calculate momentum matrix elements (default true otherwise use position)

Calculate the optical matrix elements in the momentum representation, required for extended systems and molecules with large NGWF radii. If false the position representation is instead used.

Note

Syntax:

COND_SPEC_CALC_MOM_MAT_ELS [Logical]

Example:

COND_SPEC_CALC_MOM_MAT_ELS F

COND_SPEC_CALC_NONLOC_COMM

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Basic
Group:: COND
Search:: COND_SPEC_CALC_NONLOC_COMM

Calculate nonlocal commutator for momentum matrix elements (default true)

Calculate the commutator between the nonlocal potential and the position operator, required for accurate calculation of optical absorption spectra when COND_SPEC_CALC_MOM_MAT_ELS = true.

Note

Syntax:

COND_SPEC_CALC_NONLOC_COMM [Logical]

Example:

COND_SPEC_CALC_NONLOC_COMM F

COND_SPEC_CONT_DERIV

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Basic
Group:: COND
Search:: COND_SPEC_CONT_DERIV

Calculate non-local commuator using continuous deriv in k-space (default true)

Calculate the commutator between the nonlocal potential and the position operator (when COND_SPEC_CALC_NONLOC_COMM : true ) using a continuous derivative in k-space. If false a finite difference is instead used in k-space.

Note

Syntax:

COND_SPEC_CONT_DERIV [Logical]

Example:

COND_SPEC_CONT_DERIV F

COND_SPEC_NONLOC_COMM_SHIFT

Type:: Double-Precision
Default:: 0.0001
Unit:: None
Level:: Basic
Group:: COND
Search:: COND_SPEC_NONLOC_COMM_SHIFT

Finite difference shift for non-local commutator if calculating using finite difference

Finite difference shift used for calculating the commutator between the nonlocal potential and the position operator if calculating using finite differences (i.e. when COND_SPEC_CONT_DERIV : false ).

Note

Syntax:

COND_SPEC_NONLOC_COMM_SHIFT [Real]

Example:

COND_SPEC_NONLOC_COMM_SHIFT 0.00001

COND_SPEC_OPT_SMEAR

Type:: Physical
Default:: Unknown
Unit:: hartree
Level:: Intermediate
Group:: COND
Search:: COND_SPEC_OPT_SMEAR

Half width of smearing Gaussians for JDOS and imag. diel. fn.

COND_SPEC_PRINT_MAT_ELS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: COND
Search:: COND_SPEC_PRINT_MAT_ELS

Write optical matrix elements to file

COND_SPEC_SCISSOR_OP

Type:: Physical
Default:: Unknown
Unit:: hartree
Level:: Intermediate
Group:: COND
Search:: COND_SPEC_SCISSOR_OP

Scissor operator for JDOS and imag. diel. fn.

CONFINED_NGWFS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: CONFINED_NGWFS

Whether to use the hybrid confinement method

CONFINED_NGWFS_BARRIER

Type:: Double-Precision
Default:: 2000.0
Unit:: None
Level:: Basic
Group:: None
Search:: CONFINED_NGWFS_BARRIER

The barrier potential (in Ha) for NGWF confinement

CONSTANT_EFIELD

Type:: String
Default:: ‘0.0 0.0 0.0’
Unit:: None
Level:: Basic
Group:: None
Search:: CONSTANT_EFIELD

Cartesian coordinates of constant electric field vector

Specifies a constant electric field to apply to the system in terms of Cartesian vector components in atomic units Ha/(e a0).

Note

Syntax:

CONSTANT_EFIELD [Text]

Example:

CONSTANT_EFIELD 1.0e-3 0.0 0.0

CONSTRAINED_DFT

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: CONSTRAINED_DFT

Constrained_DFT species info [1:symb., 2:l=angul. mom., 3. Ionic_charge, 4: U_occ. (eV), 5:U_q_up (eV), 6:U_q_down (eV), 7:U_spin (eV), 8: Targeted N_up, 9: Targeted N_down, 10:targeted N_up - N_down

Manages constrained-DFT simulations. Provided CDFT_MULTI_PROJ = F, for species S and subspace of angular momentum channel L (with principal quantum number n=L+1) we apply charge spin-specific [Uq(UP), Uq(DOWN)] or magnetic-moment-specific (Us) constraining potentials (in eV). For CDFT_ATOM_CHARGE = T, N(UP) and N(DOWN) indicate the targeted e-population for spin-channel UP and DOWN, respectively. For CDFT_ATOM_SPIN = T, [N1(UP)-N1(DOWN)] indicates the targeted e-population difference (i.e. local magnetic moment). Uh indicates the optional Hubbard parameter (U, eV) to be applied for CDFT_HUBBARD = T. An effective nuclear charge Z defines the hydrogenic orbitals spanning the subspace unless a negative value is given, e.g., Z=-10, in which case the NGWFs initial guess orbitals (numerical atomic orbitals) are used. Depending on the activated cDFT-mode, different columns of the block are used. These are: S, L, Z, (Uh), Uq(UP), Uq(DOWN), N(UP), N(DOWN) for CDFT_ATOM_CHARGE = T S, L, Z, (Uh), Us, [N(UP)-N(DOWN)] for CDFT_ATOM_SPIN = T S, L, Z, (Uh), Uq(UP), Uq(DOWN) for CDFT_GROUP_CHARGE_ACCEPTOR = T, CDFT_GROUP_CHARGE_DONOR = T, or CDFT_GROUP_CHARGE_DIFF = T. In this case, Uq(UP) must be equal to Uq(DOWN). Acceptor and donor atoms are differentiated by mean of negative [Uq(UP/DOWN)<0] and positive [Uq(UP/DOWN)>0] constraining-potentials, respectively. Setting Uq=0 will result in the given cDFT-atom being excluded from the list of the atoms in a given CDFT_GROUP_CHARGE_DONOR/ACCEPTOR/DIFF group. S, L, Z, (Uh), and Us for CDFT_GROUP_SPIN_ACCEPTOR = T, CDFT_GROUP_SPIN_DONOR = T, or CDFT_GROUP_SPIN_DIFF = T. In this case, Acceptor and donor atoms are differentiated by mean of negative (Us<0) and positive (Us>0) constraining-potentials, respectively. Setting Us=0 will result in the given cDFT-atom being excluded from the list of the atoms in a given CDFT_GROUP_SPIN_DONOR/ACCEPTOR/DIFF group. For more clarifying information please consult cDFT_keywords.pdf.

Note

Syntax:

%BLOCK CONSTRAINED_DFT
S1 L1 Z1 Uh1(UP) Uq1(DOWN) Us1 N1(UP) N1(DOWN) [N1(UP)-N1(DOWN)]
S2 L2 Z2 Uh2(UP) Uq2(DOWN) Us2 N2(UP) N2(DOWN) [N2(UP)-N2(DOWN)]
 .  .  .  .  .
 .  .  .  .  .
SM LM ZM UhM(UP) UqM(DOWN) UsM NM(UP) NM(DOWN) [NM(UP)-NM(DOWN)]
%ENDBLOCK CONSTRAINED_DFT

Example:

%BLOCK CONSTRAINED_DFT
 # L Z Uh Uq(UP) Uq(DOWN) Us N(UP) N(DOWN) [N(UP)-N(DOWN)]
N1 1 -5. 0.0 11.0 11.0  0.0 2.3 1.3 0.
N2 1 -5. 0.0 -26.0 -26.0  0.0 2.7 2.7 0.
 %ENDBLOCK CONSTRAINED_DFT

CONTRACOHAM_RADMULT

Type:: Double-Precision
Default:: 1.0
Unit:: None
Level:: Expert
Group:: None
Search:: CONTRACOHAM_RADMULT

Sparsity pattern for Contra-Covariant Ham radius multiplier

CONVOLUTE_FUNC

Type:: String
Default:: ‘erfc’
Unit:: None
Level:: Expert
Group:: None
Search:: CONVOLUTE_FUNC

Convolute function to use with randomly initialised NGWFs

CONVOLUTE_RAND

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: CONVOLUTE_RAND

If true, convolute randomly initialised NGWFs to smooth edges

CONV_REGION_WIDTH

Type:: String
Default:: ‘-1.0’
Unit:: None
Level:: Expert
Group:: None
Search:: CONV_REGION_WIDTH

Specify width of region (from the sphere edge) in which apply convolution

COREHAM_DENSKERN_GUESS

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: CONV
Search:: COREHAM_DENSKERN_GUESS

Initial guess for density kernel from core Hamiltonian

Generate an initial guess for the density kernel using a Hamiltonian generated by simple atomic screening of the pseudopotential. The density kernel may be obtained by the Palser-Manolopoulos algorithm or direct diagonalization. If false, a simple diagonal approximation is used for the density kernel.

Note

Syntax:

COREHAM_DENSKERN_GUESS [Logical]

Example:

COREHAM_DENSKERN_GUESS F

COULOMB_CUTOFF_LENGTH

Type:: Physical
Default:: -1.0
Unit:: bohr
Level:: Intermediate
Group:: CHARGE
Search:: COULOMB_CUTOFF_LENGTH

Length of cylinder or width of slab for cutoff coulomb interaction

Cutoff Coulomb only. Chooses the length of either (a) the cylinder on which the Coulomb interaction is truncated, in the case of a cylindrical cutoff, or (b) the slab on which the Coulomb interaction is truncated, in the case of a slab cutoff.

Note

Syntax:

COULOMB_CUTOFF_LENGTH [Value] [Unit]

Example:

COULOMB_CUTOFF_LENGTH 100 bohr

COULOMB_CUTOFF_RADIUS

Type:: Physical
Default:: -1.0
Unit:: bohr
Level:: Intermediate
Group:: CHARGE
Search:: COULOMB_CUTOFF_RADIUS

Radius of sphere or cylinder for cutoff coulomb interaction

Cutoff Coulomb only. Chooses the radius of the sphere, cylinder or wire on which the Coulomb interaction is truncated.

Note

Syntax:

COULOMB_CUTOFF_RADIUS [Value] [Unit]

Example:

COULOMB_CUTOFF_RADIUS 100 bohr

COULOMB_CUTOFF_TYPE

Type:: String
Default:: ‘NONE’
Unit:: None
Level:: Intermediate
Group:: CHARGE
Search:: COULOMB_CUTOFF_TYPE

Type of cutoff coulomb interaction: NONE, SPHERE, CYLINDER, SLAB, WIRE

Activates Cutoff Coulomb interactions, and chooses which type of cutoff to apply. Allowed values are: NONE, SPHERE, CYLINDER, SLAB, WIRE.

Note

Syntax:

COULOMB_CUTOFF_TYPE [Text]

Example:

COULOMB_CUTOFF_TYPE SPHERE

COULOMB_CUTOFF_WRITE_INT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: CHARGE
Search:: COULOMB_CUTOFF_WRITE_INT

Write real-space cutoff Coulomb interaction scalarfield

Writes a scalarfield plot of the Cutoff Coulomb interaction for the chosen geometry and cutoff type. Plots .grd or .cube according to the options chosen for GRD_FORMAT and CUBE_FORMAT

Note

Syntax:

COULOMB_CUTOFF_WRITE_INT [Value]

Example:

COULOMB_CUTOFF_WRITE_INT T

COUPLINGS_STATES

Type:: Block
Default:: None
Unit:: None
Level:: Expert
Group:: None
Search:: COUPLINGS_STATES

Allow the calculation of electronic couplings

CUBE_FORMAT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: IO
Search:: CUBE_FORMAT

Allow .cube format for plot outputs

Output volumetric data (e.g. charge density, potential, NGWFs, canonical orbitals) in cube format . This can be visualized using free software such as gOpenMol , MOLEKEL and XCrySDen .

Note

Syntax:

CUBE_FORMAT [Logical]

Example:

CUBE_FORMAT T

CUTOFF_ENERGY

Type:: Physical
Default:: -20.0
Unit:: hartree
Level:: Basic
Group:: GENERAL
Search:: CUTOFF_ENERGY

Plane wave kinetic energy cutoff

Chooses the psinc basis set to correspond as closely as possible to a plane-wave basis with this cutoff energy. See section 3 of Skylariset al.,J. Phys.: Condens. Matter17, 5757 (2005) for more details.

Note

Syntax:

CUTOFF_ENERGY [Value] [Unit]

Example:

CUTOFF_ENERGY 500 eV

DBL_GRID_SCALE

Type:: Double-Precision
Default:: 2.0
Unit:: None
Level:: Basic
Group:: None
Search:: DBL_GRID_SCALE

Ratio of charge density / potential working grid to standard grid (1 or 2 only)

Ratio of charge density / potential working grid to standard grid (1 or 2 only).

Note

Syntax:

DBL_GRID_SCALE [Real]

Example:

DBL_GRID_SCALE 1.0

DDEC_ANISO

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: DDEC
Search:: DDEC_ANISO

Calculates off center point charges

DDEC_ANISO_ERROR_REDUCE

Type:: Double-Precision
Default:: 0.0625
Unit:: None
Level:: Intermediate
Group:: DDEC
Search:: DDEC_ANISO_ERROR_REDUCE

Sets the improve in ESP needed before off center charges are added

DDEC_ANISO_ERROR_THRES

Type:: Double-Precision
Default:: 0.9025
Unit:: None
Level:: Intermediate
Group:: DDEC
Search:: DDEC_ANISO_ERROR_THRES

Sets the threshold above which off center charges are added

DDEC_ANISO_MAX_DIS

Type:: Double-Precision
Default:: 0.8
Unit:: None
Level:: Intermediate
Group:: DDEC
Search:: DDEC_ANISO_MAX_DIS

Sets the maximum distance from the atom center

DDEC_ANISO_MAX_DIS_HALOGEN

Type:: Double-Precision
Default:: 1.5
Unit:: None
Level:: Intermediate
Group:: DDEC
Search:: DDEC_ANISO_MAX_DIS_HALOGEN

Sets the maximum distance from the atom center for the halogens

DDEC_AVG_RAD

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Dummy
Group:: DDEC
Search:: DDEC_AVG_RAD

Compute expected radius of each atom based on the partitoned density

DDEC_C3_REFDENS

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: DDEC
Search:: DDEC_C3_REFDENS

Reshape reference densities to produce c3 reference densities

DDEC_CALCULATE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: DDEC
Search:: DDEC_CALCULATE

Performs DDEC charge analysis

Activate Density Derived Electrostatic and Chemical analysis routines.

Note

Syntax:

DDEC_CALCULATE [Logical]

Example:

DDEC_CALCULATE T

DDEC_CLASSICAL_HIRSHFELD

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: DDEC
Search:: DDEC_CLASSICAL_HIRSHFELD

DDEC range of IH (+/-) ionic reference states to be generated

Output results from classical Hirshfeld partitioning, which are the atomic charges from the 1st iteration of DDEC. Reference densities must be initialised as neutral atomic densities using the keyword ‘ddec_refdens_init: T’

Note

Syntax:

DDEC_CLASSICAL_HIRSHFELD [Logical]

Example:

DDEC_CLASSICAL_HIRSHFELD T

DDEC_CONV_THRESHOLD

Type:: Double-Precision
Default:: 1e-05
Unit:: None
Level:: Intermediate
Group:: DDEC
Search:: DDEC_CONV_THRESHOLD

DDEC charge convergence threshold

DDEC_CORE_CORRECTION

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: DDEC
Search:: DDEC_CORE_CORRECTION

Whether to correct the integrated number of core electrons on the Cartesian grid

DDEC_CORE_CORR_MAXIT

Type:: Integer
Default:: 40
Unit:: None
Level:: Expert
Group:: DDEC
Search:: DDEC_CORE_CORR_MAXIT

Number of core correction iterations

DDEC_CORE_MAXIT

Type:: Integer
Default:: 2000
Unit:: None
Level:: Intermediate
Group:: DDEC
Search:: DDEC_CORE_MAXIT

Maximum number of DDEC core density iterations

Maximum number of DDEC core iterations.

Note

Syntax:

DDEC_CORE_MAXIT [Value]

Example:

DDEC_CORE_MAXIT 4000

DDEC_EFF_DECAY_EXP

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: DDEC
Search:: DDEC_EFF_DECAY_EXP

Calculate AIM effective decay exponents for r > ddec_eff_decay_rmin

DDEC_EFF_DECAY_RMIN

Type:: Physical
Default:: Unknown
Unit:: bohr
Level:: Intermediate
Group:: DDEC
Search:: DDEC_EFF_DECAY_RMIN

Minumum radius of AIM density to which effective decay exponents are fitted

DDEC_FORMAT_DENS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: DDEC
Search:: DDEC_FORMAT_DENS

Whether to format the input densities to shave off density spikes

DDEC_IH_FRACTION

Type:: Double-Precision
Default:: Unknown
Unit:: None
Level:: Intermediate
Group:: DDEC
Search:: DDEC_IH_FRACTION

DDEC IH fraction

Fraction of reference ion weighting used in DDEC partitioning.

Note

Syntax:

DDEC_IH_FRACTION [Value]

Example:

DDEC_IH_FRACTION 0.5

DDEC_IH_IONIC_RANGE

Type:: Integer
Default:: 2
Unit:: None
Level:: Intermediate
Group:: DDEC
Search:: DDEC_IH_IONIC_RANGE

DDEC range of IH (+/-) ionic reference states to be generated

Range of charges (positive or negative with respect to the neutral atom) to be generated for each ionic species as ionic reference densities. DDEC calculation will exit if the charge on any atom exceeds this range.

Note

Syntax:

DDEC_IH_IONIC_RANGE [Value]

Example:

DDEC_IH_IONIC_RANGE 4

DDEC_INTERP_RAD_DENS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: DDEC
Search:: DDEC_INTERP_RAD_DENS

Interpolate converged radial densities for a smoother profile

Trilinear postprocessing interpolation of converged DDEC AIM densities for a smoother profile. Does not affect calculation results, only the output density profiles.

Note

Syntax:

DDEC_INTERP_RAD_DENS [Logical]

Example:

DDEC_INTERP_RAD_DENS T

DDEC_MAXIT

Type:: Integer
Default:: 2000
Unit:: None
Level:: Intermediate
Group:: DDEC
Search:: DDEC_MAXIT

Maximum number of DDEC iterations

Maximum number of DDEC iterations.

Note

Syntax:

DDEC_MAXIT [Value] [Unit]

Example:

DDEC_MAXIT 4000

DDEC_MIN_SHELL_DENS

Type:: Double-Precision
Default:: 100.0
Unit:: None
Level:: Expert
Group:: DDEC
Search:: DDEC_MIN_SHELL_DENS

Minimum number of points per shell for grid point binning

Minimum number of points lying in each spherical shell. Shells with fewer points than this will be subjected to interpolation if ‘ddec_interp_rad_dens: T’.

Note

Syntax:

DDEC_MIN_SHELL_DENS [Value]

Example:

DDEC_MIN_SHELL_DENS 50.0

DDEC_MOMENT

Type:: Integer
Default:: -1
Unit:: None
Level:: Intermediate
Group:: DDEC
Search:: DDEC_MOMENT

Compute DDEC moment

Calculate DDEC AIM moment of order n. Set to positive integer n to turn on calculation.

Note

Syntax:

DDEC_MOMENT [Value]

Example:

DDEC_MOMENT 5

DDEC_MULTIPOLE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DDEC
Search:: DDEC_MULTIPOLE

Compute DDEC dipoles and quadrupoles

Calculate DDEC AIM dipoles and quadrupoles.

Note

Syntax:

DDEC_MULTIPOLE [Logical]

Example:

DDEC_MULTIPOLE T

DDEC_RAD_NPTS

Type:: Integer
Default:: 100
Unit:: None
Level:: Intermediate
Group:: None
Search:: DDEC_RAD_NPTS

Number of spherical shells per atom

Number of atom-centered shells used for spherical averaging and storing the DDEC AIM density profiles.

Note

Syntax:

DDEC_RAD_NPTS [Value]

Example:

DDEC_RAD_NPTS 250

DDEC_RAD_RCUT

Type:: Physical
Default:: Unknown
Unit:: bohr
Level:: Intermediate
Group:: DDEC
Search:: DDEC_RAD_RCUT

Radius of largest spherical shell

Radius of the largest spherical shell for DDEC analysis. Each spherical shell is spaced equally.

Note

Syntax:

DDEC_RAD_RCUT [Value] [Unit]

Example:

DDEC_RAD_RCUT 6.0 ang

DDEC_RAD_SHELL_MODE

Type:: String
Default:: ‘MIDDLE’
Unit:: None
Level:: Expert
Group:: DDEC
Search:: DDEC_RAD_SHELL_MODE

The effective radius of each shell

DDEC_RCOMP

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: DDEC
Search:: DDEC_RCOMP

DDEC rcomp block paramters

DDEC_REFDENS_INIT

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: DDEC
Search:: DDEC_REFDENS_INIT

Initialize ISA guess densities as neutral reference densities

Initialize DDEC AIM densities as neutral atom reference densities. Required for ‘ddec_classical_hirshfeld’.

Note

Syntax:

DDEC_REFDENS_INIT [Logical]

Example:

DDEC_REFDENS_INIT F

DDEC_REFDENS_PATH

Type:: String
Default:: ‘’
Unit:: None
Level:: Basic
Group:: DDEC
Search:: DDEC_REFDENS_PATH

Path to DDEC reference densities

DDEC_REF_SHELL_MODE

Type:: Integer
Default:: 0
Unit:: None
Level:: Expert
Group:: DDEC
Search:: DDEC_REF_SHELL_MODE

Mode for initializing reference densities from fine radial grid

DDEC_RENORMALIZE_REFDENS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: DDEC
Search:: DDEC_RENORMALIZE_REFDENS

Renormalize reference densities

DDEC_RESHAPE_DENS

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: DDEC
Search:: DDEC_RESHAPE_DENS

Whether to reshape the partitioned AIM density after each iteration

DDEC_USE_COREDENS

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: DDEC
Search:: DDEC_USE_COREDENS

Whether to include core densities in calculation

DDEC_WRITE_RAD

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DDEC
Search:: DDEC_WRITE_RAD

Write DDEC partial radial density for each atom

Write converged AIM spherically-averaged density profiles for all atoms.

Note

Syntax:

DDEC_WRITE_RAD [Logical]

Example:

DDEC_WRITE_RAD T

DDEC_ZERO_THRESHOLD

Type:: Double-Precision
Default:: 1e-10
Unit:: None
Level:: Expert
Group:: DDEC
Search:: DDEC_ZERO_THRESHOLD

DDEC threshold to neglect 1/density

Threshold for density on grid to be excluded in order to avoid division by zero.

Note

Syntax:

DDEC_ZERO_THRESHOLD [Value]

Example:

DDEC_ZERO_THRESHOLD 1e-8

DELTA_E_CONV

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: CONV
Search:: DELTA_E_CONV

Use consecutive energy gains as a criterion for NGWF convergence

When aggressive density kernel truncation is applied, the energy is not guaranteed to decrease monotonically. When DELTA_E_CONV is true, consecutive energy gains are used as an additional convergence criterion.

Note

Syntax:

DELTA_E_CONV [Logical]

Example:

DELTA_E_CONV F

DENSE_FOE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: EDFT
Search:: DENSE_FOE

Use the dense matrix version of the FOE

By default the density kernel is calculated in a sparse format in FOE, even when it has no sparsity. If the user wants to apply FOE to systems of less than ~1000 atoms, then using dense matrix algebra may be beneficial.

Note

Syntax:

DENSE_FOE [Logical]

Example:

DENSE_FOE T

DENSE_THRESHOLD

Type:: Double-Precision
Default:: 1e-06
Unit:: None
Level:: Expert
Group:: None
Search:: DENSE_THRESHOLD

Threshold for matrix segment filling for segment to be dense

Sets the filling fraction threshold above which a section of a sparse matrix will be set to dense. Dense matrix algebra is computationally faster above filling fractions of ~10%, but higher communications bandwidth is required so higher values may degrade performance on low-bandwidth parallel architectures. Most users will not need to change this, but in some cases, a higher value than the default can reduce communications bottlenecks during sparse matrix multiplication.

Note

Syntax:

DENSE_THRESHOLD [Value]

Example:

DENSE_THRESHOLD 0.80

DENSITY_INIT_USE_OMP

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: None
Search:: DENSITY_INIT_USE_OMP

Should density initialisation use OMP?

DEVEL_CODE

Type:: String
Default:: ‘’
Unit:: None
Level:: Expert
Group:: None
Search:: DEVEL_CODE

For development code only

DFTB

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: DFTB
Search:: DFTB

Perform a DFTB calculation?

DFTB_BC

Type:: String
Default:: ‘’
Unit:: None
Level:: Expert
Group:: DFTB
Search:: DFTB_BC

3 character string defining BCs IN DFTB calculations along each lattice vector. ‘O’ for open, ‘P’ for periodic.

DFTB_BROYDEN_MIXING

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: DFTB
Search:: DFTB_BROYDEN_MIXING

Whether to use broyden mixing in DFTB.

DFTB_CARTESIAN_NGWFS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DFTB
Search:: DFTB_CARTESIAN_NGWFS

In DFTB, Use Cartesian basis functions?

DFTB_COMMON_PARAM_FILE

Type:: String
Default:: Unknown
Unit:: None
Level:: Intermediate
Group:: DFTB
Search:: DFTB_COMMON_PARAM_FILE

Name of the DFTB common parameter definition file

DFTB_COORD_CUTOFF

Type:: Physical
Default:: 40.0
Unit:: bohr
Level:: Intermediate
Group:: DFTB
Search:: DFTB_COORD_CUTOFF

distance cutoff for calculation of coordination number.

DFTB_DEM_SPARSITY

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: DFTB
Search:: DFTB_DEM_SPARSITY

Whether to use sparsity while calculating DEM matrices in DFTB.

DFTB_EWALD_PARAMETER

Type:: Physical
Default:: -1.0
Unit:: 1/ang
Level:: Intermediate
Group:: DFTB
Search:: DFTB_EWALD_PARAMETER

Convergence parameter for the Ewald summation in DFTB.

DFTB_IES_CHARGE

Type:: Physical
Default:: Unknown
Unit:: e
Level:: Intermediate
Group:: DFTB
Search:: DFTB_IES_CHARGE

Charge for isotropic electrostatics in DFTB.

DFTB_MATRIX_STORAGE

Type:: String
Default:: ‘DEM’
Unit:: None
Level:: Intermediate
Group:: DFTB
Search:: DFTB_MATRIX_STORAGE

Matrix storage format: SPAM3 or DEM.

DFTB_METHOD

Type:: String
Default:: ‘GFN0’
Unit:: None
Level:: Intermediate
Group:: DFTB
Search:: DFTB_METHOD

Choice of a method for DFTB

DFTB_METHOD_PARAM_FILE

Type:: String
Default:: Unknown
Unit:: None
Level:: Intermediate
Group:: DFTB
Search:: DFTB_METHOD_PARAM_FILE

Name of the DFTB method parameter definition file

DFTB_NEIGHBOUR_LIST

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: DFTB
Search:: DFTB_NEIGHBOUR_LIST

Whether to use neighbour list in DFTB when storage scheme is DEM.

DFTB_ORTHOGONAL_BASIS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DFTB
Search:: DFTB_ORTHOGONAL_BASIS

Whether to use orthogonal basis in DFTB.

DFTB_OVERLAP_ANALYTICAL

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: DFTB
Search:: DFTB_OVERLAP_ANALYTICAL

In DFTB, is the overlap matrix to be calculated analytically?

DFTB_REP_CUTOFF

Type:: Physical
Default:: 40.0
Unit:: bohr
Level:: Intermediate
Group:: DFTB
Search:: DFTB_REP_CUTOFF

distance cutoff for calculation of DFTB repulsion term.

DFTB_SCC_CHARGE_TOL

Type:: Physical
Default:: 2e-05
Unit:: e
Level:: Intermediate
Group:: DFTB
Search:: DFTB_SCC_CHARGE_TOL

Tolerance for charge self-consistency in GFN1 DFTB.

DFTB_SCC_DAMP

Type:: Double-Precision
Default:: 0.4
Unit:: None
Level:: Intermediate
Group:: DFTB
Search:: DFTB_SCC_DAMP

Damping for charge mixing in SCC loop.

DFTB_SCC_ENERGY_TOL

Type:: Physical
Default:: 1e-06
Unit:: ha
Level:: Intermediate
Group:: DFTB
Search:: DFTB_SCC_ENERGY_TOL

Tolerance for energy convergence in GFN1 DFTB.

DFTB_SCC_MAXIT

Type:: Integer
Default:: 250
Unit:: None
Level:: Intermediate
Group:: DFTB
Search:: DFTB_SCC_MAXIT

Maximum SCC iterations in DFTB.

DFTB_SRB_CUTOFF

Type:: Physical
Default:: Unknown
Unit:: bohr
Level:: Intermediate
Group:: DFTB
Search:: DFTB_SRB_CUTOFF

distance cutoff for calculation of DFTB SRB term.

DFTB_WSC

Type:: Boolean
Default:: Unknown
Unit:: None
Level:: Intermediate
Group:: DFTB
Search:: DFTB_WSC

Whether to use WSC instead of MIC in DFTB electronic calculation.

DFTB_WSC_TOL

Type:: Double-Precision
Default:: 0.01
Unit:: None
Level:: Intermediate
Group:: DFTB
Search:: DFTB_WSC_TOL

Tolerance for equivalent images in WSC.

DFTB_XB_CUTOFF

Type:: Physical
Default:: 20.0
Unit:: bohr
Level:: Intermediate
Group:: DFTB
Search:: DFTB_XB_CUTOFF

Cutoff for length of halogen bonds in DFTB.

DFT_NU

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: DFT_NU

Constrained DFT+nu Species info

DFT_NU_CONTINUATION

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DFTNU
Search:: DFT_NU_CONTINUATION

Restart U1/2 optimisation from .dft_nu file

DFT_NU_OPT_U1_ONLY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DFTNU
Search:: DFT_NU_OPT_U1_ONLY

Selective optimisazion of U1 potential

DFT_NU_OPT_U2_ONLY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DFTNU
Search:: DFT_NU_OPT_U2_ONLY

Selective optimisazion of U2 potential

DIPOLE_CORRECTION

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: DIPOLE_CORRECTION

Self-consistent dipole correction by external electric field.

DIPOLE_CORRECTION_DIR

Type:: Integer
Default:: 3
Unit:: None
Level:: Intermediate
Group:: None
Search:: DIPOLE_CORRECTION_DIR

Direction to which the dipole layer is perpendicular to. 1(along X), 2(along Y), 3(along Z)

DISPERSION

Type:: String
Default:: ‘4’
Unit:: None
Level:: Basic
Group:: None
Search:: DISPERSION

Select dispersion correction

Specifies the damping function to be used in the calculation of DISPERSION corrections: 0 - No DISPERSION correction 1 - Damping function from Elstner [J. Chem. Phys. 114(12), 5149-5155] 2 - First damping function from Wu and Yang (I) [J. Chem. Phys. 116(2), 515-524, 2002] 3 - Second damping function from Wu and Yang (II) [J. Chem. Phys. 116(2), 515-524, 2002] 4 - Damping function of D2 correction of Grimme [ S. Grimme, J. Comput. Chem. 27(15), 1787-1799, 2006] See Proceedings of the Royal Society A 465(2103), 669-683 for more details.

Note

Syntax:

DISPERSION [Integer]

Example:

DISPERSION 1

DMA_BESSEL_AVERAGING

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: DMA
Search:: DMA_BESSEL_AVERAGING

Whether DMA expansion should average over even-odd Bessels

DMA_CALCULATE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: DMA
Search:: DMA_CALCULATE

Compute distributed multipole analysis

DMA_DIPOLE_SCALING

Type:: Double-Precision
Default:: 1.0
Unit:: None
Level:: Intermediate
Group:: DMA
Search:: DMA_DIPOLE_SCALING

Scaling factor applied to all DMA dipoles

DMA_MAX_L

Type:: Integer
Default:: -1
Unit:: None
Level:: Basic
Group:: DMA
Search:: DMA_MAX_L

Maximum order of DMA multipoles for properties

DMA_MAX_Q

Type:: Integer
Default:: -1
Unit:: None
Level:: Basic
Group:: DMA
Search:: DMA_MAX_Q

Maximum number of Bessel zeros in DMA’’s SW expansion

DMA_METRIC

Type:: String
Default:: ‘electrostatic’
Unit:: None
Level:: Intermediate
Group:: DMA
Search:: DMA_METRIC

Electrostatic or overlap metric

DMA_MULTIPOLE_SCALING

Type:: Double-Precision
Default:: 1.0
Unit:: None
Level:: Intermediate
Group:: DMA
Search:: DMA_MULTIPOLE_SCALING

Scaling factor applied to all DMA multipoles

DMA_OUTPUT_POTENTIAL

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: DMA
Search:: DMA_OUTPUT_POTENTIAL

Output distributed multipole potential on cell faces

DMA_OUTPUT_POTENTIAL_REFERENCE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: DMA
Search:: DMA_OUTPUT_POTENTIAL_REFERENCE

Output reference (pointwise) potential on cell faces

DMA_PRECISE_GDMA_OUTPUT

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: QMMM
Search:: DMA_PRECISE_GDMA_OUTPUT

Extra precision in GDMA output at the cost of breaking format compat

DMA_QUADRUPOLE_SCALING

Type:: Double-Precision
Default:: 1.0
Unit:: None
Level:: Intermediate
Group:: DMA
Search:: DMA_QUADRUPOLE_SCALING

Scaling factor applied to all DMA quadrupoles

DMA_SCALE_CHARGE

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Basic
Group:: DMA
Search:: DMA_SCALE_CHARGE

Scale DMA monopoles?

DMA_TARGET_NUM_VAL_ELEC

Type:: Double-Precision
Default:: -999999.0
Unit:: None
Level:: Expert
Group:: DMA
Search:: DMA_TARGET_NUM_VAL_ELEC

Target number of valence electrons in DMA region (for scaling)

DMA_USE_RI

Type:: String
Default:: ‘<unset>’
Unit:: None
Level:: Basic
Group:: DMA
Search:: DMA_USE_RI

ID of the SWRI to use for DMA

DMFT_COMPLEX_FREQ

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_COMPLEX_FREQ

Perform DMFT using complex frequencies. Real frequencies are required for DOS and optics calculations

DMFT_CUTOFF_SMALL

Type:: Physical
Default:: 0.0
Unit:: hartree
Level:: Intermediate
Group:: DMFT
Search:: DMFT_CUTOFF_SMALL

Atomic energy threshold for double-precision calculations of the DMFT Green-function at low frequencies. (Useful for GPU calculations.)

DMFT_CUTOFF_TAIL

Type:: Physical
Default:: None
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_CUTOFF_TAIL

Atomic energy threshold for double-precision calculations of the DMFT Green-function at high frequencies. (Useful for GPU calculations.)

DMFT_DOS_MAX

Type:: Physical
Default:: 10.0
Unit:: hartree
Level:: Intermediate
Group:: DMFT
Search:: DMFT_DOS_MAX

Maximum of energy window on real axis (Ha) for DMFT DOS calculations

DMFT_DOS_MIN

Type:: Physical
Default:: -10.0
Unit:: hartree
Level:: Intermediate
Group:: DMFT
Search:: DMFT_DOS_MIN

Minimum of energy window on real axis (Ha) for DMFT DOS calculations

DMFT_EMAX

Type:: Physical
Default:: 1.0
Unit:: hartree
Level:: Intermediate
Group:: DMFT
Search:: DMFT_EMAX

Maximum energy on real axis (Ha) for DFT+DMFT

DMFT_EMIN

Type:: Physical
Default:: -1.0
Unit:: hartree
Level:: Intermediate
Group:: DMFT
Search:: DMFT_EMIN

Miniumum energy on real axis (Ha) for DFT+DMFT

DMFT_FULLY_SC

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_FULLY_SC

If true uses the self energy in the ONETEP kernel NGWF optimization, in the energy functional

DMFT_FULLY_SC_H

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_FULLY_SC_H

If true the H used in the DFT is the KS H built from 1 shot DMFT

DMFT_KERNEL

Type:: Integer
Default:: 0
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_KERNEL

Writes dmft density kernel, 0:does not calculate it, -1:writes the purified dmft density kernel

DMFT_KERNEL_MIX

Type:: Double-Precision
Default:: 0.1
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_KERNEL_MIX

Mixing of DMFT and DFT kernels for DFT+DMFT

DMFT_KPOINTS_SYM

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_KPOINTS_SYM

If true and using k points, additional cubic symmetry is used to reduce the number of k points, and not only the k inversion symmetry. Note: this is NOT valid when computing the DMFT density kernel

DMFT_KS_SHIFT

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_KS_SHIFT

if true adds the correction to the energy in the SC dmft minimization during kernel optimization where the re-occupation of the energy level by the DMFT density kernel is taken into account

DMFT_MU_DIFF_MAX

Type:: Double-Precision
Default:: 0.0
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_MU_DIFF_MAX

The threshold for the difference between the current and target occupancies when updating the chemical potential in DMFT

DMFT_MU_ORDER

Type:: Integer
Default:: 2
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_MU_ORDER

Order of the Newton Method used to fix the chemical potential in DMFT (HouseHolder general form)

DMFT_NBO

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_NBO

—Missing description—

DMFT_NKPOINTS

Type:: Integer
Default:: 1
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_NKPOINTS

Number of K points for averaging the lattice Green Function

DMFT_NMU_LOOP

Type:: Integer
Default:: 1
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_NMU_LOOP

Number of iterations of the Newtons method for finding the chemical potential

DMFT_NVAL

Type:: Integer
Default:: 40
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_NVAL

Maximum number of eigenstates in this energy window used for the Green’s function inversion

DMFT_OPTICS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_OPTICS

Calculate the optical conductivity from the DMFT Green function

DMFT_OPTICS_I1

Type:: Integer
Default:: 1
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_OPTICS_I1

First direction for optical conductivity current-current correlator

DMFT_OPTICS_I2

Type:: Integer
Default:: 1
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_OPTICS_I2

Second direction for optical conductivity current-current correlator

DMFT_OPTICS_WINDOW

Type:: Physical
Default:: 0.1
Unit:: hartree
Level:: Intermediate
Group:: DMFT
Search:: DMFT_OPTICS_WINDOW

Window of energy around Fermi energy for optical conductivity

DMFT_ORDER_PROJ

Type:: Double-Precision
Default:: 0.0
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_ORDER_PROJ

Small number to enforce the orbital order of the NGWFS when the overlap with projectors are identical

DMFT_PARAMAGNETIC

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_PARAMAGNETIC

Imposes the paramagnetic state in DFT+DMFT

DMFT_PLOT_REAL_SPACE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_PLOT_REAL_SPACE

Write out real space DMFT quantities

DMFT_POINTS

Type:: Integer
Default:: 0
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_POINTS

Number of DMFT energy points on real or matsubara axis

DMFT_PURIFY_SC

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_PURIFY_SC

Use the purified kernel for DFT_DMFT in the property module

DMFT_READ

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_READ

Read DMFT data (Green’s functions, Hamiltonians, etc.) if they are present

DMFT_ROTATE_GREEN

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_ROTATE_GREEN

Write out the Green function in the rotated local atomic basis

DMFT_SC

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_SC

if true will run the self consistent ONETEP+DMFT, if false, one shot ONETEP+DMFT is used

DMFT_SCALING_CUTOFF

Type:: Double-Precision
Default:: 1e-08
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_SCALING_CUTOFF

DMFT_SCALING_METH

Type:: Integer
Default:: 4
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_SCALING_METH

DMFT_SCALING_NMPI

Type:: Integer
Default:: 1
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_SCALING_NMPI

DMFT_SCALING_TAIL

Type:: Double-Precision
Default:: 10.0
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_SCALING_TAIL

DMFT_SKIP_ENERGY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_SKIP_ENERGY

Do not compute the energy along the Newton steepest descent used to find the chemical potential

DMFT_SMEAR

Type:: Physical
Default:: 0.00018
Unit:: hartree
Level:: Intermediate
Group:: DMFT
Search:: DMFT_SMEAR

Smearing (in Ha) for DFT+DMFT

DMFT_SMEAR_ETA

Type:: Physical
Default:: 0.01
Unit:: hartree
Level:: Intermediate
Group:: DMFT
Search:: DMFT_SMEAR_ETA

Frequency dependent smearing parameter eta (Ha) for DFT+DMFT. See documentation for details of the smearing

DMFT_SMEAR_SHIFT

Type:: Physical
Default:: 0.0
Unit:: hartree
Level:: Intermediate
Group:: DMFT
Search:: DMFT_SMEAR_SHIFT

Frequency dependent smearing (Ha) for DFT+DMFT

DMFT_SMEAR_T

Type:: Physical
Default:: 0.008
Unit:: hartree
Level:: Intermediate
Group:: DMFT
Search:: DMFT_SMEAR_T

Frequency dependent smearing parameter T (Ha) for DFT+DMFT. See documentation for details of the smearing

DMFT_SMEAR_W

Type:: Physical
Default:: 0.035
Unit:: hartree
Level:: Intermediate
Group:: DMFT
Search:: DMFT_SMEAR_W

Frequency dependent smearing parameter w (Ha) for DFT+DMFT. See documentation for details of the smearing

DMFT_SPOIL_KERNEL

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_SPOIL_KERNEL

If false will NOT update LHXC potential

DMFT_SWITCH_OFF_PROJ_ORDER

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_SWITCH_OFF_PROJ_ORDER

For compatibility with older version of ONETEP-DMFT, if true switchesoff the natural order of the projections

DMFT_TEMP

Type:: Physical
Default:: -0.01
Unit:: hartree
Level:: Intermediate
Group:: DMFT
Search:: DMFT_TEMP

Temperature (in Hartree) for DFT+DMFT

DMFT_WIN

Type:: Double-Precision
Default:: 0.3
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_WIN

Window of energies around the chemical potential considered for the Green’s function inversion in DMFT

DMFT_WRITE

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: DMFT
Search:: DMFT_WRITE

Write DMFT data (Green’s functions, Hamiltonians, etc.)

DOS_SMEAR

Type:: Physical
Default:: Unknown
Unit:: hartree
Level:: Intermediate
Group:: None
Search:: DOS_SMEAR

Half width of smearing Gaussians for DOS

Specifies the Gaussian smearing for the density of states calculatedif properties are requested. If the smearing width is negative, the density of states is not calculated.

Note

Syntax:

DOS_SMEAR [Value] [Unit]

Example:

DOS_SMEAR 7 mRy

DO_FANDT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: DO_FANDT

Perform a freeze-and-thaw optimisation of the NGWFs

DO_PROPERTIES

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: DO_PROPERTIES

Allow calculation of properties

Enables the calculation of properties including: charge and spin densities, electrostatic potential , Mulliken population analysis , canonical orbitals and energies and density of states.

Note

Syntax:

DO_PROPERTIES [Logical]

Example:

DO_PROPERTIES T

DO_TDDFT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: TDDFT
Search:: DO_TDDFT

Allow Time-Dependent DFT calculation

DX_FORMAT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: IO
Search:: DX_FORMAT

Allow .dx format for plot outputs

Output volumetric data (e.g. charge density, potential, NGWFs, canonical orbitals) in Open DX format . This can be visualized using free software such as OpenDX or VMD .

Note

Syntax:

DX_FORMAT [Logical]

Example:

DX_FORMAT T

DX_FORMAT_COARSE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: IO
Search:: DX_FORMAT_COARSE

Output only points on the coarse grid

Makes the .dx files (see DX_FORMAT ) smaller by outputting only odd points along every axis, discarding even points. This allows for smaller output files, eliminates Gibbs ringing .

Note

Syntax:

DX_FORMAT_COARSE [Logical]

Example:

DX_FORMAT_COARSE T

DX_FORMAT_DIGITS

Type:: Integer
Default:: 7
Unit:: None
Level:: Intermediate
Group:: IO
Search:: DX_FORMAT_DIGITS

Number of significant digits in .dx output

Selects the number of significant digits in .dx file (see DX_FORMAT ) output. This allows for smaller files if some precision can be sacrificed, or to increase output precision of need arises.

Note

Syntax:

DX_FORMAT_DIGITS [Integer]

Example:

DX_FORMAT_DIGITS 12

EDA_CONTINUATION

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: EDA
Search:: EDA_CONTINUATION

Read information for continuation of a previous EDA calculation

EDA_DELOC

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: EDA
Search:: EDA_DELOC

List of fragment pairs to calculate delocalisations for

EDA_DELTADENS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: EDA
Search:: EDA_DELTADENS

Write the delta densities (electron density differences) of the EDA energy components

EDA_FRAGS

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: EDA
Search:: EDA_FRAGS

List of the fragment density kernels and NGWFs prefix (e.g. ‘frag1’ for frag1.dkn and frag1.tightbox_ngwfs)

EDA_FRAG_ATOMS

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: EDA
Search:: EDA_FRAG_ATOMS

(Developmental) Fragment to be split for defining bond-splitted fragments in EDA (frag#, atom#(not in use), NGWF#(not in use))

EDA_FRAG_ISOL_CT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: EDA
Search:: EDA_FRAG_ISOL_CT

Calculate delocalisation energies for each fragment pair (state initialised from the frozen stage). NOTE: This calculation also allows relaxation of the surrounding fragments.

EDA_FRAG_ISOL_POL

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: EDA
Search:: EDA_FRAG_ISOL_POL

Enables fragment polarisation calculations to be obtained for each fragment independently.

EDA_IATM

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: EDA
Search:: EDA_IATM

List of the number atoms in each monomer. Eg. ‘3 4’ would indicate the first 3 atoms in monomer one, and the final 4 atoms in monomer two.

EDA_NODIAG

Type:: Integer
Default:: 3
Unit:: None
Level:: Intermediate
Group:: EDA
Search:: EDA_NODIAG

Set to avoid the EDA diagonalisation bottlenecks. 0=Off 1=Frozen, 2=Polarisation, 3=Frozen and Polarisation.

EDA_READ_FRAGS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: EDA
Search:: EDA_READ_FRAGS

Enables the reading of fragments specified using the EDA_FRAGS block.

EDA_READ_SUPER

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: EDA
Search:: EDA_READ_SUPER

Enables the reading of supermolecule dkn and NGWFs using the EDA_SUPER block.

EDA_RESET_NGWFS_CT

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: None
Group:: EDA
Search:: EDA_RESET_NGWFS_CT

Resets the NGWFs for the charge transfer stage of the EDA to the initial guess NGWFs.

EDA_RESET_NGWFS_POL

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: None
Group:: EDA
Search:: EDA_RESET_NGWFS_POL

Resets the NGWFs for the (full) polarisation stage of the EDA to the initial guess NGWFs.

EDA_SPLIT_ATOMS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: EDA
Search:: EDA_SPLIT_ATOMS

Enables partitioning of fragments by atom-splitting

EDA_SUPER

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: EDA
Search:: EDA_SUPER

The supermolecule data filename prefix (e.g. ‘super1’ for super1.dkn_supermolecule and super1.tightbox_ngwfs_supermolecule)

EDA_WRITE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: EDA
Search:: EDA_WRITE

Write EDA continuation data

EDFT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: EDFT
Search:: EDFT

Use Ensemble-DFT method to optimise the kernel

Enable finite-temperature DFT calculations with the Ensemble-DFT method. Recommended for calculations on metallic systems.

Note

Syntax:

EDFT [Logical]

Example:

EDFT T

EDFT_COMMUTATOR_THRES

Type:: Physical
Default:: 1e-05
Unit:: hartree
Level:: Expert
Group:: EDFT
Search:: EDFT_COMMUTATOR_THRES

Convergence threshold for the RMS commutator in EDFT calculations

Tolerance threshold for the Hamiltonian-density matrix commutator during the EDFT inner loop.

Note

Syntax:

EDFT_COMMUTATOR_THRES [Value] [Unit]

Example:

EDFT_COMMUTATOR_THRES 1.0e-6

EDFT_ELECTRODE_POTENTIAL

Type:: Physical
Default:: 0.0
Unit:: ha/e
Level:: Intermediate
Group:: EDFT
Search:: EDFT_ELECTRODE_POTENTIAL

electrode potential used to set the Fermi level

EDFT_ENERGY_THRES

Type:: Physical
Default:: 0.0001
Unit:: hartree
Level:: Expert
Group:: EDFT
Search:: EDFT_ENERGY_THRES

Convergence threshold for the energy in EDFT calculations

Tolerance threshold for the maximum change of the total energy during two consecutive EDFT inner loop iteratrions.

Note

Syntax:

EDFT_ENERGY_THRES [Value] [Unit]

Example:

EDFT_ENERGY_THRES 1.0e-4 eV

EDFT_ENTROPY_THRES

Type:: Physical
Default:: 0.0001
Unit:: hartree
Level:: Expert
Group:: EDFT
Search:: EDFT_ENTROPY_THRES

Convergence threshold for the entropy in EDFT calculations

Tolerance threshold for the maximum change of the total entropy during two consecutive EDFT inner loop iteratrions.

Note

Syntax:

EDFT_ENTROPY_THRES [Value] [Unit]

Example:

EDFT_ENTROPY_THRES 1.0e-5 eV

EDFT_EXTRA_BANDS

Type:: Integer
Default:: -1
Unit:: None
Level:: Expert
Group:: EDFT
Search:: EDFT_EXTRA_BANDS

Number of additional MOs with non-zero occupancy in EDFT

Extra energy bands in EDFT calculations. If set to 0 or a negative number, the total number of bands is equal to the total number of NGWFs. Set to a positive integer to add more energy bands.

Note

Syntax:

EDFT_EXTRA_BANDS [Integer]

Example:

EDFT_EXTRA_BANDS 16

EDFT_FERMI_THRES

Type:: Physical
Default:: 0.001
Unit:: hartree
Level:: Expert
Group:: EDFT
Search:: EDFT_FERMI_THRES

Convergence threshold for the Fermi level in EDFT calculations

Tolerance threshold for the maximum change of the Fermi energy during two consecutive EDFT inner loop

Note

Syntax:

EDFT_FERMI_THRES [Value] [Unit]

Example:

EDFT_FERMI_THRES 1.0e-4 eV

EDFT_FREE_ENERGY_THRES

Type:: Physical
Default:: 1e-06
Unit:: hartree
Level:: Expert
Group:: EDFT
Search:: EDFT_FREE_ENERGY_THRES

Convergence threshold for the free energy in EDFT calculations

Tolerance threshold for the maximum change of the Helmholtz free energy during two consecutive EDFT inner loop iteratrions.

Note

Syntax:

EDFT_FREE_ENERGY_THRES [Value] [Unit]

Example:

EDFT_FREE_ENERGY_THRES 1.0e-4 eV

EDFT_GRAND_CANONICAL

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: EDFT
Search:: EDFT_GRAND_CANONICAL

use grand canonical ensemble in ensemble DFT

EDFT_HAM_DIIS_SIZE

Type:: Integer
Default:: 10
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: EDFT_HAM_DIIS_SIZE

Max number of Hamiltonians saved during EDFT Pulay DIIS.

EDFT_INIT_MAXIT

Type:: Integer
Default:: -1
Unit:: None
Level:: Basic
Group:: None
Search:: EDFT_INIT_MAXIT

Number of iterations of Ensemble DFT (cubic scaling) to run before LNV.

Maximum number of inner loop iterations with the EDFT method to be performed at the start of the calculation, intended to solve issues with incorrect occupancy schemes after initialisation via Palser Manolopoulos.

Note

Syntax:

EDFT_INIT_MAXIT [Integer]

Example:

EDFT_INIT_MAXIT 5

EDFT_MAXIT

Type:: Integer
Default:: 10
Unit:: None
Level:: Intermediate
Group:: EDFT
Search:: EDFT_MAXIT

Maximum number of EDFT iterations to optimise the kernel

Maximum number of inner loop iterations in calculations with the EDFT method.

Note

Syntax:

EDFT_MAXIT [Integer]

Example:

EDFT_MAXIT 5

EDFT_MAX_STEP

Type:: Double-Precision
Default:: 1.0
Unit:: None
Level:: Expert
Group:: EDFT
Search:: EDFT_MAX_STEP

Maximum step during EDFT line search

Maximum step during the EDFT inner loop line search.

Note

Syntax:

EDFT_MAX_STEP [Value]

Example:

EDFT_MAX_STEP 0.8

EDFT_NELEC_THRES

Type:: Double-Precision
Default:: 1e-06
Unit:: None
Level:: Expert
Group:: EDFT
Search:: EDFT_NELEC_THRES

Convergence threshold for number of electrons in grand canonical edft

EDFT_REFERENCE_POTENTIAL

Type:: Physical
Default:: Unknown
Unit:: ha
Level:: Intermediate
Group:: EDFT
Search:: EDFT_REFERENCE_POTENTIAL

electrochemical potential of reference electrode

EDFT_RMS_GRADIENT_THRES

Type:: Double-Precision
Default:: 0.0
Unit:: None
Level:: Expert
Group:: EDFT
Search:: EDFT_RMS_GRADIENT_THRES

Convergence threshold for the RMS gradient in EDFT calculations

Tolerance threshold for the maximum occupancies RMS gradient during the EDFT inner loop.

Note

Syntax:

EDFT_RMS_GRADIENT_THRES [Value]

Example:

EDFT_RMS_GRADIENT_THRES 1.0e-5

EDFT_ROUND_EVALS

Type:: Integer
Default:: -1
Unit:: None
Level:: Expert
Group:: EDFT
Search:: EDFT_ROUND_EVALS

Round EDFT eigenvalues to N decimal figures

Round up the energy eigenvalues to n decimal positions. It helps in calculations where there is a numerical error arising from the grid representation of the NGWFs. If set to a negative number, this directive is ignored.

Note

Syntax:

EDFT_ROUND_EVALS [Integer]

Example:

EDFT_ROUND_EVALS 5

EDFT_SMEARING_SCHEME

Type:: String
Default:: ‘fermidirac’
Unit:: None
Level:: Expert
Group:: EDFT
Search:: EDFT_SMEARING_SCHEME

Occupancy smearing scheme in EDFT calculations

EDFT_SMEARING_WIDTH

Type:: Physical
Default:: 0.003166811429
Unit:: hartree
Level:: Expert
Group:: EDFT
Search:: EDFT_SMEARING_WIDTH

Occupancy smearing width in EDFT calculations

Occupation smearing width in EDFT calculations, based on the Fermi-Dirac distribution.

Note

Syntax:

EDFT_SMEARING_WIDTH [Value] [Unit]

Example:

EDFT_SMEARING_WIDTH 800 K (sets the electronic temperature to 800 degree Kelvin)

EDFT_SPIN_FIX

Type:: Integer
Default:: -1
Unit:: None
Level:: Intermediate
Group:: EDFT
Search:: EDFT_SPIN_FIX

Number of iterations to fix the spin, negative is forever

Number of NGWF CG iterations to hold the spin fixed. If negative, hold forever. (Default: -1)

Note

Syntax:

EDFT_SPIN_FIX [Integer]

Example:

EDFT_SPIN_FIX 4

EDFT_TRIAL_STEP

Type:: Double-Precision
Default:: -1.0
Unit:: None
Level:: Expert
Group:: EDFT
Search:: EDFT_TRIAL_STEP

User input mixing parameter - replaces default line search.

EDFT_UPDATE_SCHEME

Type:: String
Default:: ‘DAMP_FIXPOINT’
Unit:: None
Level:: Expert
Group:: EDFT
Search:: EDFT_UPDATE_SCHEME

Define the update scheme used in the inner loop of EDFT.

EDFT_WRITE_OCC

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: EDFT
Search:: EDFT_WRITE_OCC

Generate file with smeared occupancies

Write the occupancies and the energy levels on disk. If set to true, this directive will generate a .occ file.

Note

Syntax:

EDFT_WRITE_OCC [Logical]

Example:

EDFT_WRITE_OCC T

EFIELD_CALCULATE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: EFIELD_CALCULATE

Calculate and output electric field during properties

EFIELD_ORIGIN

Type:: String
Default:: ‘0.0 0.0 0.0’
Unit:: None
Level:: Intermediate
Group:: None
Search:: EFIELD_ORIGIN

Cartesian coordinates of the origin of the sawtooth potential

EIGENSOLVER_ABSTOL

Type:: Double-Precision
Default:: 1e-13
Unit:: None
Level:: Expert
Group:: None
Search:: EIGENSOLVER_ABSTOL

Precision to which the parallel eigensolver will calculate the eigenvalues

Indicates the precision to which the ScaLapack PDSYGVX eigensolver will resolve the eigenvalues of a matrix. Active only if ONETEP is compiled against ScaLapack. Set to a negative number to use ScaLAPACK default.

Note

Syntax:

EIGENSOLVER_ABSTOL [Value]

Example:

EIGENSOLVER_ABSTOL 1.0e-5

EIGENSOLVER_ORFAC

Type:: Double-Precision
Default:: 1e-08
Unit:: None
Level:: Expert
Group:: None
Search:: EIGENSOLVER_ORFAC

Precision to which the parallel eigensolver will orthogonalise evecs

Indicates the precision to which the ScaLapack PDSYGVX eigensolver will reorthonormalise the eigenvectors of a matrix. Active only if ONETEP is compiled against ScaLapack. Set to a negative number to tell ScaLAPACK to not to perform any kind of orthonormalisation.

Note

Syntax:

EIGENSOLVER_ORFAC [Value]

Example:

eigensolver_abstol 1.0e-3

ELD_CALCULATE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: ELD
Search:: ELD_CALCULATE

Calculate electron localisation descriptors

Calculate electron localisation descriptors.

Note

Syntax:

ELD_CALCULATE [Logical]

Example:

ELD_CALCULATE T

ELD_FUNCTION

Type:: String
Default:: ‘ELF’
Unit:: None
Level:: Basic
Group:: ELD
Search:: ELD_FUNCTION

Choose which electron localisation descriptor to use during the properties calculation: ELF, LOL or DORI

Choose which electron localisation descriptor to use during the properties calculation, either ELF or LOL.

Note

Syntax:

ELD_FUNCTION [Text]

Example:

ELD_FUNCTION ELF

ELEC_CG_MAX

Type:: Integer
Default:: 5
Unit:: None
Level:: Expert
Group:: CONV
Search:: ELEC_CG_MAX

Number of NGWF iterations to reset CG

Specifies the maximum number of NGWF conjugate gradients iterations between resets.

Note

Syntax:

ELEC_CG_MAX [Integer]

Example:

ELEC_CG_MAX 0 ; steepest descents

ELEC_ENERGY_TOL

Type:: Physical
Default:: -0.001
Unit:: hartree
Level:: Intermediate
Group:: CONV
Search:: ELEC_ENERGY_TOL

Tolerance on total energy change during NGWF optimisation

Convergence criterion for minimisation of electronic energy: Energy change per NGWF optimisation iteration must be less than this amount PER ATOM before the calculation is regarded as converged. Ignored if negative.

Note

Syntax:

ELEC_ENERGY_TOL [Value] [Unit]

Example:

ELEC_ENERGY_TOL 0.00001 eV

ELEC_FORCE_TOL

Type:: Physical
Default:: -0.001
Unit:: ha/bohr
Level:: Intermediate
Group:: CONV
Search:: ELEC_FORCE_TOL

Tolerance on max force change during NGWF optimisation

Convergence criterion for minimisation of electronic energy: Maximum change in any component of the forces from NGWF optimisation iteration to the next must be less than this amount before the calculation is regarded as converged. Ignored if negative.

Note

Syntax:

ELEC_FORCE_TOL [Value] [Unit]

Example:

ELEC_FORCE_TOL 0.01 "eV/ang"

EMBED_DEBUG

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: I
Search:: EMBED_DEBUG

Verbose printing for embedding if debugging

EMFT_LNV_STEPS

Type:: Integer
Default:: 10
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: EMFT_LNV_STEPS

Number of LNV iterations during EMFT kernel optimisation

ENERGY_COMPONENTS_INTERVAL

Type:: Integer
Default:: 5
Unit:: None
Level:: Intermediate
Group:: None
Search:: ENERGY_COMPONENTS_INTERVAL

How often to print out energy components

ESDF_DUMP

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: IO
Search:: ESDF_DUMP

Dump all runtime parameters at startup

ETRANS_BULK

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: ETRANS
Search:: ETRANS_BULK

Compute electronic transport coefficients (Bulk config)

Compute the bulk transmission coefficients of the individual leads defined in ETRANS_LEADS.

Note

Syntax:

ETRANS_BULK [Logical]

Example:

ETRANS_BULK T

ETRANS_CALCULATE_LEAD_MU

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: ETRANS
Search:: ETRANS_CALCULATE_LEAD_MU

Calculate the lead chemical potentials

Calculate the lead chemical potentials via a non-self consistent band structure calculation. The band structure for each lead is written to a .bands file. Defaults to TRUE is ETRANS_EREF_METHOD = LEADS.

Note

Syntax:

ETRANS_CALCULATE_LEAD_MU [Logical]

Example:

ETRANS_CALCULATE_LEAD_MU T

ETRANS_ECMPLX

Type:: Physical
Default:: 1e-06
Unit:: hartree
Level:: Intermediate
Group:: ETRANS
Search:: ETRANS_ECMPLX

Imaginary part of the energy

Small imaginary part added to the energy in order to impose the appropriate boundary condition to the computed retarded Green’s function. This parameter should theoretically tends toward zero. If set too small, instabilities may occur and the calculation of the Green’s function may fail.

Note

Syntax:

ETRANS_ECMPLX [Value] [Unit]

Example:

ETRANS_ECMPLX 0.00001 hartree

ETRANS_EMAX

Type:: Physical
Default:: 0.2
Unit:: hartree
Level:: Intermediate
Group:: ETRANS
Search:: ETRANS_EMAX

Highest energy for the calculation of transmission coefficients

Highest energy for the calculation of the transmission coefficients (defined with respect to the reference level). Transmission coefficients are calculated in the range ETRANS_MIN <= E - ETRANS_EREF <= ETRANS_MAX .

Note

Syntax:

ETRANS_EMAX [Value] [Unit]

Example:

ETRANS_EMAX 0.2 hartree

ETRANS_EMIN

Type:: Physical
Default:: -0.2
Unit:: hartree
Level:: Intermediate
Group:: ETRANS
Search:: ETRANS_EMIN

Lowest energy for the calculation of transmission coefficients

Lowest energy for the calculation of the transmission coefficients (defined with respect to the reference level). Transmission coefficients are calculated in the range ETRANS_MIN <= E - ETRANS_EREF <= ETRANS_MAX .

Note

Syntax:

ETRANS_EMIN [Value] [Unit]

Example:

ETRANS_EMIN -0.2 hartree

ETRANS_ENUM

Type:: Integer
Default:: 50
Unit:: None
Level:: Intermediate
Group:: ETRANS
Search:: ETRANS_ENUM

Number of energy points for the calculation of transmission coefficients

Number of energy points equally spaced between ETRANS_EMIN and ETRANS_EMAX for the calculation of the electronic transmission coefficients as a function of the energy.

Note

Syntax:

ETRANS_ENUM [Integer]

Example:

ETRANS_ENUM 100

ETRANS_EREF

Type:: Physical
Default:: 0.0
Unit:: hartree
Level:: Basic
Group:: ETRANS
Search:: ETRANS_EREF

Reference energy for electronic transport calculation

If ETRANS_EREF_METHOD = REFERENCE, this defines the reference energy about which transmission is calculated. Transmission coefficients are calculated in the range ETRANS_MIN <= E - ETRANS_EREF <= ETRANS_MAX . If any other ETRANS_EREF_METHOD is chosen, this energy is determined automatically according to that method.

Note

Syntax:

ETRANS_EREF [Value] [Unit]

Example:

ETRANS_EREF 0.0 hartree

ETRANS_EREF_METHOD

Type:: String
Default:: ‘LEADS’
Unit:: None
Level:: Intermediate
Group:: None
Search:: ETRANS_EREF_METHOD

The method used to determine the reference energy for electronic transport

The method to determine the reference energy for the calculation of transmission coefficients. Options are: LEADS (take the average chemical potential of the leads), REFERENCE (explicitly set the reference energy using ETRANS_EREF ), DIAG (use the mid-gap level of the entire system). LEADS and REFERENCE are independent of system size. DIAG scales cubically with system size, and will be unsuitable for very large systems. (Calculating the Green’s function currently scales cubically also, however a linear-scaling recursive algorithm is in development.)

Note

Syntax:

ETRANS_EREF_METHOD [Text]

Example:

ETRANS_EREF_METHOD REFERENCE

ETRANS_LCR

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: ETRANS
Search:: ETRANS_LCR

Compute electronic transport coefficients (LCR config)

Compute the ‘Left-Centre-Right’ transmission coefficients between all leads defined in ETRANS_LEADS . Transmission occurs through the device region defined in ETRANS_BULK .

Note

Syntax:

ETRANS_LCR [Logical]

Example:

ETRANS_LCR T

ETRANS_LEADS

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: ETRANS
Search:: ETRANS_LEADS

Define the transport leads

Defines the atoms that form the leads for the calculation of the transport coefficients. Each line of the block defines a lead, consisting of four numbers. The first two numbers define the first and last atom contained within the lead; the second two numbers define the first and last atom that form the principle layer for that lead. The leads should form a bulk periodic unit cell. The atoms in the principle layer should be a periodic repeat, in the same atomic ordering, as the lead atoms. How strictly this is enforced is controlled by ETRANS_LEAD_DISP_TOL . The principle layer should define the the only set of atoms that the lead interacts with; the lead interacts with the central region through the principle layer. A lead should not directly interact with any other lead. The atoms are ordered by their order in the input file. This block is mandatory when ETRANS_LCR and/or ETRANS_BULK is set to true.

Note

Syntax:

%BLOCK ETRANS_LEADS
lead_start lead_end principle_layer_start principle_layer_end
 lead_start lead_end principle_layer_start principle_layer_end
 ...
 %ENDBLOCK ETRANS_LEADS

Example:

In this example, three leads are defined containing 36, 60 and 20 atoms.



%BLOCK ETRANS_LEADS
  037 072 073 108
 241 300 301 360
 601 640 561 600
 %ENDBLOCK ETRANS_LEADS

ETRANS_LEAD_DISP_TOL

Type:: Physical
Default:: 1.0
Unit:: bohr
Level:: Expert
Group:: ETRANS
Search:: ETRANS_LEAD_DISP_TOL

The maximum acceptable difference in atomic positions between a lead and its first principle layer

The maximum acceptable difference in the translation vectors between the atoms in a lead, and the corresponding atoms in the lead principle layer. If the principle layer geometry is an exact repeat of the lead geometry, the translation vectors will all be identical. This parameter allows for this criterion to be relaxed.

Note

Syntax:

ETRANS_LEAD_DISP_TOL [Value] [Unit]

Example:

ETRANS_LEAD_DISP_TOL 1.0 bohr

ETRANS_LEAD_NKPOINTS

Type:: Integer
Default:: 32
Unit:: None
Level:: Intermediate
Group:: ETRANS
Search:: ETRANS_LEAD_NKPOINTS

Number of kpoints to use to determine lead chemical potential

The number of kpoints the lead band structure is calculated for. The kpoints are equally spaced between [0,pi/a].

Note

Syntax:

ETRANS_LEAD_NKPOINTS [Integer]

Example:

ETRANS_LEAD_NKPOINTS 100

ETRANS_LEAD_SIZE_CHECK

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: ETRANS
Search:: ETRANS_LEAD_SIZE_CHECK

Check if leads define a full principle layer

ETRANS_NUM_EIGCHAN

Type:: Integer
Default:: 0
Unit:: None
Level:: Basic
Group:: ETRANS
Search:: ETRANS_NUM_EIGCHAN

The number of transmission eigenchannels to calculate

ETRANS_PLOT_EIGCHAN

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: ETRANS
Search:: ETRANS_PLOT_EIGCHAN

Plot the transmission eigenchannels defined in etrans_eigenchannel_energies block

ETRANS_PLOT_EIGCHAN_ENERGIES

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: ETRANS
Search:: ETRANS_PLOT_EIGCHAN_ENERGIES

The energies at which the transmission eigenchannels are to be plotted

ETRANS_SAME_LEADS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: ETRANS
Search:: ETRANS_SAME_LEADS

Use same description for all leads

Use the same self energy for all leads. If all leads are identical, this may give a very small computational saving. Warning: this may still be a bad approximation for leads with the same geometry.

Note

Syntax:

ETRANS_SAME_LEADS [Logical]

Example:

ETRANS_SAME_LEADS T

ETRANS_SEED_LEAD

Type:: Integer
Default:: 1
Unit:: None
Level:: Expert
Group:: ETRANS
Search:: ETRANS_SEED_LEAD

The seed lead for determining the tri-diagonal partitioning

ETRANS_SETUP

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: ETRANS
Search:: ETRANS_SETUP

Transport setup description

Defines the atoms used for the calculation of the transport coefficients. The block should contain a single line giving the index of the first and last atom contained within the transport calculation. All atoms between these indices (inclusive) are included, with all other atoms considered as buffer and ignored. These indices must contain all the leads, and the central scattering region. The atoms are ordered by their order in the input file. This block is mandatory when ETRANS_LCR is set to true.

Note

Syntax:

%BLOCK ETRANS_SETUP
atom_start atom_stop
%ENDBLOCK ETRANS_SETUP

Example:

In this example, all atoms between 37 and 640 will be used.
All other atoms are considered as buffer atoms.
Note: This syntax is not compatible with versions earlier than ONETEP 3.3.4



%BLOCK ETRANS_SETUP
  037 640
 %ENDBLOCK ETRANS_SETUP

ETRANS_WRITE_HS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: ETRANS
Search:: ETRANS_WRITE_HS

Write hamiltonian corresponding to transport setup

Write the lead and LCR Hamiltonian and Overlap matrices to disk for further analysis. The binary file format description is given in etrans_mod.F90. Warning: these matrices can be very large.

Note

Syntax:

ETRANS_WRITE_HS [Logical]

Example:

ETRANS_WRITE_HS T

ETRANS_WRITE_XYZ

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Basic
Group:: ETRANS
Search:: ETRANS_WRITE_XYZ

Write the lead and device co-ordinates to .xyz files

EVEN_PSINC_GRID

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: EVEN_PSINC_GRID

Force even number of points in simcell psinc grid

Force even number of points in the simulation-cell psinc grid.

Note

Syntax:

EVEN_PSINC_GRID [Logical]

Example:

EVEN_PSINC_GRID T

EXACT_LNV

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: EXACT_LNV

Use original LNV algorithm

Specifies that the normalization constraint on the density matrix should be imposed exactly, using the purified density kernel (as in the original Li-Nunes-Vanderbilt algorithm [Phys. Rev. B47, 10891 (1993)]) rather than the auxiliary kernel (as in the Millam-Scuseria variant [J. Chem. Phys.106, 5569 (1997)]).

Note

Syntax:

EXACT_LNV [Logical]

Example:

EXACT_LNV F

EXTEND_NGWF

Type:: String
Default:: ‘F F F’
Unit:: None
Level:: Expert
Group:: None
Search:: EXTEND_NGWF

directions along which NGWFs are extended

EXTERNAL_BC_FROM_CUBE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: EXTERNAL_BC_FROM_CUBE

Read external potential for boundary conditions from cube file

If this flag is True, external boundary conditions for the electrostatic potential are imposed according to the contents of the cube file rootname_POT_EXT_BC.cube. This cube file needs to match the dimensions of the FD multigrid (see the implicit solvation documentation for more details).

Note

Syntax:

EXTERNAL_BC_FROM_CUBE [Logical]

Example:

EXTERNAL_BC_FROM_CUBE : T

EXTERNAL_PRESSURE

Type:: Physical
Default:: 0.0
Unit:: ha/bohr**3
Level:: Basic
Group:: None
Search:: EXTERNAL_PRESSURE

External applied pressure

Value of the input pressure Pin in the electronic enthalpy functional H=U+PV where U is the total Kohn-Sham internal energy of the system and V is a volume definition based on an electronic-density isosurface (determined by the SMOOTHING_FACTOR and ISOSURFACE_CUTOFF keywords). The electronic enthalpy can be minimized self-consistently during geometry relaxation or MD runs and allows for constant pressure simulation of finite systems [Cococcioni et al, Phys. Rev. Lett.94, 145501 (2005)]. The implementation is described in more detail in [Corsini et al, J. Chem. Phys. 2013, 139, 084117].

Note

Syntax:

EXTERNAL_PRESSURE [Physical]

Example:

EXTERNAL_PRESSURE 1.0 gpa

EXTRA_N_SW

Type:: Integer
Default:: 0
Unit:: None
Level:: Intermediate
Group:: None
Search:: EXTRA_N_SW

Maximum number of zeros of the sph Bessel function for the SW

Generates extra spherical waves for the NGWFs representation. The extra SW will suffer of aliasing as their frequency is higher than the maximum plane waves basis set given by the kinetic cut-off.

Note

Syntax:

EXTRA_N_SW [Integer]

Example:

EXTRA_N_SW -5

FASTER_EWALD

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: None
Search:: FASTER_EWALD

Toggle between original O(N^2) and faster O(N) recip space Ewald sum.

FAST_DENSE_TO_SPARSE

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: None
Search:: FAST_DENSE_TO_SPARSE

Use newer, better-scaling dense to sparse conversions?

FAST_DENSITY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: FAST_DENSITY

Use newer, faster method for calculating density?

FAST_DENSITY_BATCH_SIZE

Type:: Integer
Default:: 64
Unit:: None
Level:: Expert
Group:: None
Search:: FAST_DENSITY_BATCH_SIZE

Batch size in fast density. Lower conserves CPU & GPU RAM.

FAST_DENSITY_ELEC_ENERGY_TOL

Type:: Double-Precision
Default:: 1e-50
Unit:: None
Level:: Expert
Group:: None
Search:: FAST_DENSITY_ELEC_ENERGY_TOL

Energy per atom threshold for turning off fast density.

FAST_DENSITY_FAST_NGWFS

Type:: Boolean
Default:: Unknown
Unit:: None
Level:: Expert
Group:: None
Search:: FAST_DENSITY_FAST_NGWFS

Use faster (rod) NGWF representation in fast density?

FAST_DENSITY_FLATTEN_METHOD

Type:: Integer
Default:: 2
Unit:: None
Level:: Expert
Group:: None
Search:: FAST_DENSITY_FLATTEN_METHOD

MPI flattening method to use for fast density

FAST_DENSITY_GPU_COPY_AHEAD

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: None
Search:: FAST_DENSITY_GPU_COPY_AHEAD

Copy stuff to the GPU ahead of time for performance?

FAST_DENSITY_METHOD

Type:: Integer
Default:: 2
Unit:: None
Level:: Expert
Group:: None
Search:: FAST_DENSITY_METHOD

Which of the two methods to use for fast density?

FAST_DENSITY_OFF_FOR_LAST

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: FAST_DENSITY_OFF_FOR_LAST

Switch to old density method for last energy eval?

FAST_LOCPOT_INT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: FAST_LOCPOT_INT

Use newer, faster method for calc. locpot integrals?

FAST_LOCPOT_INT_FAST_NGWFS

Type:: Boolean
Default:: Unknown
Unit:: None
Level:: Expert
Group:: None
Search:: FAST_LOCPOT_INT_FAST_NGWFS

Use faster (rod) NGWF representation in fast locpot int?

FAST_NGWFS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: FAST_NGWFS

Use faster (rod) NGWF representation wherever possible?

FAST_NGWF_GRADIENT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: FAST_NGWF_GRADIENT

Use newer, faster method for calculating NGWF gradient?

FAST_NGWF_GRADIENT_FAST_NGWFS

Type:: Boolean
Default:: Unknown
Unit:: None
Level:: Expert
Group:: None
Search:: FAST_NGWF_GRADIENT_FAST_NGWFS

Use faster (rod) NGWF representation in fast NGWF grad?

FAST_SPARSE_TO_DENSE

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: None
Search:: FAST_SPARSE_TO_DENSE

Use newer, better-scaling sparse to dense conversions?

FF

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: FORCE_FIELD
Search:: FF

Perform a Force Field calculation?

FFTBOX_BATCH_SIZE

Type:: Integer
Default:: 16
Unit:: None
Level:: Expert
Group:: THREADS
Search:: FFTBOX_BATCH_SIZE

Number of NGWFs in fftbox batches

Number of NGWFs in each batch of fftboxes.

Note

Syntax:

FFTBOX_BATCH_SIZE [Int]

Example:

FFTBOX_BATCH_SIZE 8

FFTBOX_PREF

Type:: String
Default:: ‘0 0 0’
Unit:: None
Level:: Intermediate
Group:: None
Search:: FFTBOX_PREF

Preferred FFT box dimensions

Specifies a size for the FFT-box that is preferable to the smallest possible size that would normally be chosen (e.g. if the FFT library on a particular machine favours certain sizes). The FFT-box is specified by three integers (which must all be odd) that give the number of coarse grid points in thea1,a2anda3directions respectively.

Note

Syntax:

FFTBOX_PREF [Text]

Example:

FFTBOX_PREF 65 65 65

FF_MODEL

Type:: String
Default:: ‘’
Unit:: None
Level:: Expert
Group:: FORCE_FIELD
Search:: FF_MODEL

FF model type options: QUIP

FINE_GRID_SCALE

Type:: Double-Precision
Default:: 2.0
Unit:: None
Level:: Basic
Group:: None
Search:: FINE_GRID_SCALE

Ratio of size of fine grid to standard grid

Specifies the spacing of the fine grid as a multiple of the spacing of the standard grid (which is determined by psinc_spacing or by cutoff_energy).

Note

Syntax:

FINE_GRID_SCALE [Real]

Example:

FINE_GRID_SCALE 4.0

FINITE_DIFFERENCE_ORDER

Type:: Integer
Default:: Unknown
Unit:: None
Level:: Intermediate
Group:: FD
Search:: FINITE_DIFFERENCE_ORDER

Order of finite differences to use outside of high-order defect correction, e.g. for computing the electric field in open boundary conditions.

FOE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: EDFT
Search:: FOE

Use the Fermi Operator expansion to evaluate density kernels

Enable calculation of the density kernel with a Fermi Operator Expansion approach in finite-temperature DFT calculations with the Ensemble-DFT method. This method is recommended when the calculation contains more than ~1000 atoms. EDFT should also be enabled.

Note

Syntax:

FOE [Logical]

Example:

FOE T

FOE_AVOID_INVERSIONS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: None
Search:: FOE_AVOID_INVERSIONS

Avoid performing any inversions or using any inverses in the FOE

In the FOE method, several matrix inversions are necessary to calculate the finite temperature density kernel. If this parameter is enabled, the matrix solves are instead approximated by Chebyshev expansions. This may be more accurate with a given sparsity pattern, but is likely to be slightly slower than calculating the inverses iteratively.

Note

Syntax:

FOE_AVOID_INVERSIONS [Logical]

Example:

FOE_AVOID_INVERSIONS T

FOE_CHEBY_THRES

Type:: Double-Precision
Default:: 1e-09
Unit:: None
Level:: Intermediate
Group:: None
Search:: FOE_CHEBY_THRES

The maximum error threshold on the Chebyshev expansions in the FOE

When the FOE method builds up an approximation for the density kernel in powers of the Hamiltonian matrix, the maximum term in the Chebyshev expansion is determined by this parameter.

Note

Syntax:

FOE_CHEBY_THRES [Real]

Example:

FOE_CHEBY_THRES 1.0e-10

FOE_CHECK_ENTROPY

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: None
Search:: FOE_CHECK_ENTROPY

Validate the FOE entropy approximation against a simple quadratic form

In the FOE method, the entropy matrix is also calculated as an expansion (in powers of the density kernel) to calculate the entropy itself. This expansion is prone to divergence, so to check for this, and to correct it if it happens, the result is checked against a simple quadratic approximation to the entropy matrix which cannot diverge.

Note

Syntax:

FOE_CHECK_ENTROPY [Logical]

Example:

FOE_CHECK_ENTROPY T

FOE_ENTROPY_APPROX

Type:: String
Default:: ‘REFINED’
Unit:: None
Level:: Intermediate
Group:: None
Search:: FOE_ENTROPY_APPROX

FOE entropy approximation. REFINED=default. Options: NONE QUAD GOOD or REFINED .

FOE_MU_TOL

Type:: Physical
Default:: 1e-07
Unit:: hartree
Level:: Expert
Group:: None
Search:: FOE_MU_TOL

Tolerance for stopping in FOE chemical potential search.

The performance of the FOE method is affected strongly by how accurately the chemical potential is determined. This parameter should be tuned by the user to find an accurate energy, while minimising the number of iterations in FOE.

Note

Syntax:

FOE_MU_TOL [Value] [Unit]

Example:

FOE_MU_TOL 1.0e-9 hartree

FOE_TEST_SPARSITY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: EDFT
Search:: FOE_TEST_SPARSITY

Test the quality of the H^2 sparsity pattern for K in FOE

If using the AQuA-FOE method, the sparsity pattern is mainly determined by the NGWF radii. To determine the accuracy of this approximation, this parameter can be enabled to print out an estimate.

Note

Syntax:

FOE_TEST_SPARSITY [Value]

Example:

FOE_TEST_SPARSITY F hartree

FORCES_OUTPUT_DETAIL

Type:: String
Default:: ‘DEFAULT’
Unit:: None
Level:: Basic
Group:: GENERAL
Search:: FORCES_OUTPUT_DETAIL

Level of output detail for forces: BRIEF, NORMAL, VERBOSE, PROLIX

FREEZE_ENVIR_NGWFS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: FREEZE_ENVIR_NGWFS

Never optimise the environment NGWFs

FREEZE_SWITCH_STEPS

Type:: Integer
Default:: -1
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: FREEZE_SWITCH_STEPS

No. of CG steps to perform before switching F+T

FULL_RAND_NGWF

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: FULL_RAND_NGWF

request NGWFs initialised with random values

GEOMETRY

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: CELLDATA
Search:: GEOMETRY

input geometry

GEOM_BACKUP_ITER

Type:: Integer
Default:: 1
Unit:: None
Level:: Intermediate
Group:: GEOM
Search:: GEOM_BACKUP_ITER

Number of geometry optimisation iterations between backups of all data for continuation

Specifies the backup frequency for geometry optimisation. If the input filename is rootname.dat then the backup filename is rootname.continuation .

Note

Syntax:

GEOM_BACKUP_ITER [Integer]

Example:

GEOM_BACKUP_ITER 5

GEOM_CONTINUATION

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: GEOM
Search:: GEOM_CONTINUATION

Read information for continuation of a previous geometry optimisation

Continue a geometry optimization from a previous run using the .continuation backup file.

Note

Syntax:

GEOM_CONTINUATION [Logical]

Example:

GEOM_CONTINUATION T

GEOM_CONVERGENCE_WIN

Type:: Integer
Default:: 2
Unit:: None
Level:: Intermediate
Group:: GEOM
Search:: GEOM_CONVERGENCE_WIN

Geometry optimization convergence tolerance window. The geometry optimization convergence criteria must all be met for geom_convergence_win iterations before acceptance

Specifies the number of consecutive iterations during which the convergence criteria must be met.

Note

Syntax:

GEOM_CONVERGENCE_WIN [Integer]

Example:

GEOM_CONVERGENCE_WIN 3

GEOM_DISP_TOL

Type:: Physical
Default:: 0.005
Unit:: bohr
Level:: Intermediate
Group:: GEOM
Search:: GEOM_DISP_TOL

Geometry optimization displacement convergence tolerance

Specifies atomic displacement tolerance used as one of the criteria for convergence of geometry optimization. The positions of all atoms must change by less than this tolerance to satisfy this criterion.

Note

Syntax:

GEOM_DISP_TOL [Value] [Unit]

Example:

GEOM_DISP_TOL 1.0e-4 nm

GEOM_ENERGY_TOL

Type:: Physical
Default:: 1e-06
Unit:: hartree
Level:: Intermediate
Group:: GEOM
Search:: GEOM_ENERGY_TOL

Geometry optimization energy convergence tolerance. The difference between max and min energies over geom_convergence_win iterations must be less than this

Specifies the tolerance for enthalpy per atom over the convergence window as a criterion for geometry optimization convergence.

Note

Syntax:

GEOM_ENERGY_TOL [Value] [Unit]

Example:

GEOM_ENERGY_TOL 0.2 meV

GEOM_FORCE_TOL

Type:: Physical
Default:: 0.002
Unit:: ha/bohr
Level:: Intermediate
Group:: GEOM
Search:: GEOM_FORCE_TOL

Geometry optimization force convergence tolerance

Specifies the tolerance for maximum atomic force as a criterion for geometry optimization convergence. Note that units involving a forward slash (/) must be quoted as in the example below.

Note

Syntax:

GEOM_FORCE_TOL [Value] [Unit]

Example:

GEOM_FORCE_TOL 0.1 "ev/ang"

GEOM_FREQUENCY_EST

Type:: Physical
Default:: 0.0076
Unit:: hartree
Level:: Intermediate
Group:: GEOM
Search:: GEOM_FREQUENCY_EST

The estimated average phonon frequency at the gamma point

Specifies the estimated average phonon frequency (as an energy) used to initialize the inverse Hessian matrix for geometry optimization.

Note

Syntax:

GEOM_FREQUENCY_EST [Value] [Unit]

Example:

GEOM_FREQUENCY_EST 0.2 eV

GEOM_LBFGS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: GEOM
Search:: GEOM_LBFGS

Whether to perform LBFGS rather than BFGS in a Geometry Optimization

If the history length (GEOM_LBFGS_MAX_UPDATES) is set to 0 then LBFGS will perform a geometry optimisation equivalent to the BFGS method. If combined with a limited history length, however, it will store only the latest number of history vectors of length nDOF (number of degrees of freedom) rather than nDOF^2 of them. This potentially allows for larger calculations, where storage of the full Hessian matrix is impossible.

Note

Syntax:

GEOM_LBFGS [Logical]

Example:

GEOM_LBFGS F

GEOM_LBFGS_BLOCK_LENGTH

Type:: Integer
Default:: 30
Unit:: None
Level:: Expert
Group:: GEOM
Search:: GEOM_LBFGS_BLOCK_LENGTH

How many updates to store before reallocation in an unbounded LBFGS calculation

If LBFGS is performed in unbounded mode, then the geometry optimiser should perform identically to BFGS, however, to avoid using as much memory as BFGS, the number of history vectors which are stored is increased in increments of GEOM_LBFGS_BLOCK_LENGTH. So, provided that the number of iterations of the geometry optimiser does not reach ~1/2 * number of degrees of freedom, then it will use less memory than a standard BFGS calculation.

Note

Syntax:

GEOM_LBFGS_BLOCK_LENGTH [Integer]

Example:

GEOM_LBFGS_BLOCK_LENGTH 30

GEOM_LBFGS_MAX_UPDATES

Type:: Integer
Default:: 30
Unit:: None
Level:: Intermediate
Group:: GEOM
Search:: GEOM_LBFGS_MAX_UPDATES

Number of LBFGS update vectors to store

The LBFGS method can optionally limit the number of history vectors which it uses to build an approximation to he inverse Hessian to the latest N. This can vastly reduce the memory requirements if N is small, but the user should ensure that N is large enough that the approximation is sufficient. If N is set to 0 then LBFGS keeps an unlimited history, which is equivalent to BFGS.

Note

Syntax:

GEOM_LBFGS_MAX_UPDATES [Integer]

Example:

GEOM_LBFGS_MAX_UPDATES 30

GEOM_MAX_ITER

Type:: Integer
Default:: 50
Unit:: None
Level:: Basic
Group:: GEOM
Search:: GEOM_MAX_ITER

Maximum number of geometry optimization iterations

Specifies the maximum number of iterations for geometry optimisation.

Note

Syntax:

GEOM_MAX_ITER [Integer]

Example:

GEOM_MAX_ITER 30

GEOM_METHOD

Type:: String
Default:: ‘CARTESIAN’
Unit:: None
Level:: Basic
Group:: GEOM
Search:: GEOM_METHOD

Method for geometry optimization CARTESIAN = BFGS from CASTEP; or BFGS = BFGS from CASTEP; LBFGS = limited memory BFGS; TPSD = two-point steepest descent; DELOCALIZED = DELOCALIZED INTERNALS from CASTEP.

Specifies the method for geometry optimisation, currently either CARTESIAN for the BFGS algorithm based on Cartesian atomic coordinates [e.g. Pfrommeret al.,J. Comp. Phys.131, 233 (1997)] or DELOCALIZED for delocalized internal coordinates [Andzelm et al., Chem. Phys. Lett., 335, 321, (2001)].

Note

Syntax:

GEOM_METHOD [Text]

Example:

GEOM_METHOD DELOCALIZED

GEOM_MODULUS_EST

Type:: Physical
Default:: 0.017
Unit:: ha/bohr**3
Level:: Intermediate
Group:: GEOM
Search:: GEOM_MODULUS_EST

The estimated bulk modulus

Specifies the estimated bulk modulus used to initialize the inverse Hessian matrix for geometry optimization.

Note

Syntax:

GEOM_MODULUS_EST [Value] [Unit]

Example:

GEOM_MODULUS_EST 100 GPa

GEOM_OUTPUT_DETAIL

Type:: String
Default:: ‘DEFAULT’
Unit:: None
Level:: Basic
Group:: GEOM
Search:: GEOM_OUTPUT_DETAIL

Level of output detail for GEOM: BRIEF, NORMAL, VERBOSE, PROLIX

GEOM_PRECOND_EXP_A

Type:: Double-Precision
Default:: 3.0
Unit:: None
Level:: Basic
Group:: GEOM
Search:: GEOM_PRECOND_EXP_A

A value of EXP preconditioner

This is a parameter in the EXP geometry optimisation pre-conditioning scheme explained in: Packwood, David, et al. “A universal preconditioner for simulating condensed phase materials.” The Journal of Chemical Physics 144.16 (2016): 164109. The convergence of the geometry optimisation is “relatively insensitive” to this parameter, but it can be tweaked to obtain slightly faster convergence if desired.

Note

Syntax:

GEOM_PRECOND_EXP_A [Real]

Example:

GEOM_PRECOND_EXP_A 3.0

GEOM_PRECOND_EXP_C_STAB

Type:: Double-Precision
Default:: 0.1
Unit:: None
Level:: Basic
Group:: GEOM
Search:: GEOM_PRECOND_EXP_C_STAB

stabilization constant of EXP preconditioner

Specifies a diagonal contribution to add onto the ionic part of the Hessian pre-conditioning matrix in LBFGS / EXP pre-conditioning. This can improve stability if increased in magnitude, but should be left alone if the geometry optimisation is converging.

Note

Syntax:

GEOM_PRECOND_EXP_C_STAB [Value] [Unit]

Example:

GEOM_PRECOND_EXP_C_STAB 0.15 ha/bohr**2

GEOM_PRECOND_EXP_MU

Type:: Physical
Default:: 0.0
Unit:: ha/bohr**2
Level:: Basic
Group:: GEOM
Search:: GEOM_PRECOND_EXP_MU

mu value for EXP preconditioner

This pre-conditioner scaling parameter is calculated automatically if set to the default value of 0. The value found automatically is not guaranteed to give the best convergence, but has performed well empirically. The user may experiment with values to give faster convergence.

Note

Syntax:

GEOM_PRECOND_EXP_MU [Value] [Unit]

Example:

GEOM_PRECOND_EXP_MU 0.1 ha/bohr**2

GEOM_PRECOND_EXP_R_CUT

Type:: Physical
Default:: 0.0
Unit:: bohr
Level:: Basic
Group:: GEOM
Search:: GEOM_PRECOND_EXP_R_CUT

cutoff distance for EXP preconditioner

Specifies an upper limit in atomic separation to consider when calculating terms in the preconditioning matrix, with LBFGS / EXP pre-conditioning. A lower value is faster, but a larger value will give a potentially better pre-conditioning matrix. This is calculated from the nearest neighbour distance GEOM_PRECOND_EXP_R_NN by default.

Note

Syntax:

GEOM_PRECOND_EXP_R_CUT [Value] [Unit]

Example:

GEOM_PRECOND_EXP_R_CUT 4.0 bohr

GEOM_PRECOND_EXP_R_NN

Type:: Physical
Default:: 0.0
Unit:: bohr
Level:: Basic
Group:: GEOM
Search:: GEOM_PRECOND_EXP_R_NN

nearest neighbor distance for EXP preconditioner

If set to 0.0, as it is by default, the nearest neighbour distance is calculated automatically. This is used to calculate the distance cutoff in the EXP LBFGS pre-conditioner.

Note

Syntax:

GEOM_PRECOND_EXP_R_NN [Value] [Unit]

Example:

GEOM_PRECOND_EXP_R_NN 4.0 bohr

GEOM_PRECOND_FF_C_STAB

Type:: Physical
Default:: 0.1
Unit:: ha/bohr**2
Level:: Basic
Group:: GEOM
Search:: GEOM_PRECOND_FF_C_STAB

stabilization constant of FF preconditioner

Specifies a diagonal contribution to add onto the ionic part of the Hessian pre-conditioning matrix in LBFGS / FF pre-conditioning. This can improve stability if increased in magnitude, but should be left alone if the geometry optimisation is converging.

Note

Syntax:

GEOM_PRECOND_FF_C_STAB [Value] [Unit]

Example:

GEOM_PRECOND_FF_C_STAB 0.15 ha/bohr**2

GEOM_PRECOND_FF_R_CUT

Type:: Physical
Default:: 3.8
Unit:: bohr
Level:: Basic
Group:: GEOM
Search:: GEOM_PRECOND_FF_R_CUT

cutoff distance for FF preconditioner

Specifies an upper limit in atomic separation to consider when calculating terms in the preconditioning matrix, with LBFGS / FF pre-conditioning. A lower value is faster, but a larger value will give a potentially better pre-conditioning matrix.

Note

Syntax:

GEOM_PRECOND_FF_R_CUT [Value] [Unit]

Example:

GEOM_PRECOND_FF_R_CUT 4.0 bohr

GEOM_PRECOND_SCALE_CELL

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: GEOM
Search:: GEOM_PRECOND_SCALE_CELL

Scaling cell in variable cell optimisation.

GEOM_PRECOND_TYPE

Type:: String
Default:: ‘NONE’
Unit:: None
Level:: Basic
Group:: GEOM
Search:: GEOM_PRECOND_TYPE

type of preconditioner NONE = LBFGS from CASTEP; ID = ID/LBFGS should be identical to NONE; EXP = EXP/LBFGS.

If this is set to NONE, then LBFGS will use the Pfrommer pre-conditioner as normal. If it is set to ID, then a scaled identity matrix will be used as the pre-conditioning matrix. If set to EXP, then an exponential pre-conditioner will be used which can reduce the number of geometry iterations in inorganic calculations to less than half. For organic calculations, the FF, forcefield pre-conditioning method is recommended which can reduce the number of geometry iterations to about a third of the number with GEOM_PRECOND_TYPE : F. The FF method does not support atomic species beneath row 3 in the periodic table. More information on these methods may be found in : Packwood, David, et al. “A universal preconditioner for simulating condensed phase materials.” The Journal of Chemical Physics 144.16 (2016): 164109.

Note

Syntax:

GEOM_PRECOND_TYPE [Text]

Example:

GEOM_PRECOND_TYPE EXP

GEOM_PRINT_INV_HESSIAN

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: GEOM
Search:: GEOM_PRINT_INV_HESSIAN

Write inverse Hessian to standard output

Include information about the inverse Hessian matrix in the ouput of a geometry optimization.

Note

Syntax:

GEOM_PRINT_INV_HESSIAN [Logical]

Example:

GEOM_PRINT_INV_HESSIAN T

GEOM_RESET_DK_NGWFS_ITER

Type:: Integer
Default:: 6
Unit:: None
Level:: Intermediate
Group:: GEOM
Search:: GEOM_RESET_DK_NGWFS_ITER

Number of geom iterations between resets of kernel and NGWFs

Note

Syntax:

GEOM_RESET_DK_NGWFS_ITER [Integer]

Example:

GEOM_RESET_DK_NGWFS_ITER 20

GEOM_REUSE_DK_NGWFS

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: None
Search:: GEOM_REUSE_DK_NGWFS

Re-use density kernel and NGWFs during geometry optimisation steps

Note

Syntax:

GEOM_REUSE_DK_NGWFS [Logical]

Example:

GEOM_REUSE_DK_NGWFS F

GPU_FFT_SCHEME

Type:: String
Default:: ‘THREADED’
Unit:: None
Level:: Intermediate
Group:: None
Search:: GPU_FFT_SCHEME

Are GPU FFTs done THREADED or BATCHED?

GPU_GROUP_SIZE

Type:: Integer
Default:: -1
Unit:: None
Level:: Intermediate
Group:: None
Search:: GPU_GROUP_SIZE

Number of procs in a GPU group

GRD_FORMAT

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Basic
Group:: IO
Search:: GRD_FORMAT

Allow .grd format for plot outputs

Output volumetric data (e.g. charge density, potential, NGWFs, canonical orbitals) in .grd format used by Accelrys Materials Studio .

Note

Syntax:

GRD_FORMAT [Logical]

Example:

GRD_FORMAT F

H2DENSKERN_SPARSITY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: EDFT
Search:: H2DENSKERN_SPARSITY

Use the H^2 sparsity pattern for K in FOE

Enable the AQuA-FOE method when FOE and EDFT are both enabled. This allows the sparsity of the density kernel to be adjusted by the NGWF radii. This approach should be faster for calculations with > 1000 atoms, and explicitly allows sparsity in the density kernel.

Note

Syntax:

H2DENSKERN_SPARSITY [Logical]

Example:

H2DENSKERN_SPARSITY T

HFX_BC

Type:: String
Default:: ‘’
Unit:: None
Level:: Expert
Group:: VDW
Search:: HFX_BC

3 character string defining BCs for HFx along each lattice vector. ‘O’ for open, ‘P’ for periodic.

HFX_BESSEL_RAD_NPTSX

Type:: Integer
Default:: 100000
Unit:: None
Level:: Expert
Group:: HFX
Search:: HFX_BESSEL_RAD_NPTSX

HFx: Number of points in Bessel radial interpolation

HFX_CUTOFF

Type:: Physical
Default:: 1000.0
Unit:: bohr
Level:: Basic
Group:: HFX
Search:: HFX_CUTOFF

HFx cutoff radius

HFX_DEBUG

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: HFX
Search:: HFX_DEBUG

Perform extra sanity checks for HFx?

HFX_MAX_L

Type:: Integer
Default:: -1
Unit:: None
Level:: Basic
Group:: HFX
Search:: HFX_MAX_L

Maximum order of HFx expansion into SWs

HFX_MAX_Q

Type:: Integer
Default:: -1
Unit:: None
Level:: Basic
Group:: HFX
Search:: HFX_MAX_Q

Maximum number of Bessel zeros in HFx’’s SW expansion

HFX_MEMORY_LIMIT

Type:: Integer
Default:: 4096
Unit:: None
Level:: Expert
Group:: HFX
Search:: HFX_MEMORY_LIMIT

Max cache size (per MPI rank) for all of HFx (in MiB)

HFX_MEMORY_WEIGHTS

Type:: String
Default:: ‘-1.0 -1.0 -1.0’
Unit:: None
Level:: Expert
Group:: None
Search:: HFX_MEMORY_WEIGHTS

Three weights for HFx memory use (SWOP, EXPA, PROD).

HFX_METRIC

Type:: String
Default:: ‘electrostatic’
Unit:: None
Level:: Intermediate
Group:: HFX
Search:: HFX_METRIC

Electrostatic or overlap metric

HFX_NLPP_FOR_EXCHANGE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: HFX
Search:: HFX_NLPP_FOR_EXCHANGE

Give exchange matrix same sparsity as non-local pseudopotential matrix

HFX_OUTPUT_DETAIL

Type:: String
Default:: ‘DEFAULT’
Unit:: None
Level:: Basic
Group:: HFX
Search:: HFX_OUTPUT_DETAIL

Level of output detail for HFx: BRIEF, NORMAL, VERBOSE, PROLIX

HFX_READ_XMATRIX

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: HFX
Search:: HFX_READ_XMATRIX

Read restart information for the X matrix

HFX_SYMM_THRESH

Type:: Double-Precision
Default:: 3.4
Unit:: None
Level:: Expert
Group:: None
Search:: HFX_SYMM_THRESH

Symmetry threshold for HFx exchange matrix (minimum no. of correct decimals)

HFX_USE_RI

Type:: String
Default:: ‘<unset>’
Unit:: None
Level:: Basic
Group:: HFX
Search:: HFX_USE_RI

ID of the SWRI to use for HFx

HFX_WRITE_XMATRIX

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: HFX
Search:: HFX_WRITE_XMATRIX

Write restart information for the X matrix

HHF_NSTATES

Type:: Integer
Default:: 0
Unit:: None
Level:: Basic
Group:: HHF
Search:: HHF_NSTATES

Number of extra occupied states for HHF calculation

HISTONUM

Type:: Integer
Default:: 2001
Unit:: None
Level:: Intermediate
Group:: None
Search:: HISTONUM

Number of grid points used for plotting DoS, LDoS, or spectra

HOMO_DENS_PLOT

Type:: Integer
Default:: -1
Unit:: None
Level:: Basic
Group:: IO
Search:: HOMO_DENS_PLOT

Number of squared MOs to plot from HOMO and lower

Specifies the number of canonical orbitals below the HOMO to plot, if DO_PROPERTIES is set to true. Thus a value of zero plots only the HOMO, a negative value disables plotting and a positive value of N plots the N+1 highest occupied canonical orbitals.

Note

Syntax:

HOMO_DENS_PLOT [Integer]

Example:

HOMO_DENS_PLOT 0

HOMO_PLOT

Type:: Integer
Default:: 5
Unit:: None
Level:: Basic
Group:: IO
Search:: HOMO_PLOT

Number of MOs to plot from HOMO and lower

Specifies the number of canonical orbitals below the HOMO to plot, if DO_PROPERTIES is set to true. Thus a value of zero plots only the HOMO, a negative value disables plotting and a positive value of N plots the N+1 highest occupied canonical orbitals.

Note

Syntax:

HOMO_PLOT [Integer]

Example:

HOMO_PLOT 0

HT_STASH_SIZE

Type:: Integer
Default:: 256
Unit:: None
Level:: Expert
Group:: HT
Search:: HT_STASH_SIZE

OMP stash size for hash tables (in MiB)

HUBBARD

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: HUBBARD
Search:: HUBBARD

Hubbard species info (symb., ang. mom., U parameter (eV), effective charge, alpha parameter (eV))

Applies the DFT+U, also known as LDA+U, correction for strongly correlated materials. For species S and correlated subspace of angular momentum channel L (with principal quantum number n=L+1 ) we apply a DFT+U correction with HUBBARD parameter U (eV) and exchange parameter J (eV). Standard DFT+U functionality can be obtained by setting J=0 . The effective nuclear charge Z determines how the projectors defining the correlated subspace are generated. If any negative value is given, e.g., Z=-10 , the NGWF initial guess orbitals (numerical atomic orbitals) are used. Alternatively, a positive value of Z causes the code to generate hydrogenic orbitals spanning this space with effective nuclear charge Z . The a and s parameters (eV) are a rigid potential shift and a spin-splitting, respectively, applied to the subspaces. For more information, please read the file in the documentation section.

Note

Syntax:

%BLOCK HUBBARD
S1 L1 U1 J1 Z1 a1 s1
S2 L2 U2 J2 Z2 a2 s2
 .   .   .   .       .
 .   .   .   .       .
SN LN UN JN ZN aN sN
%ENDBLOCK HUBBARD

Example:

%BLOCK HUBBARD
O  1 0.0 0.0 -4.5 0.0 0.0
Fe 2 3.0 0.0 -9.5 0.0 0.0
%ENDBLOCK HUBBARD

HUBBARDSCF_ON_THE_FLY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: HUBBARD
Search:: HUBBARDSCF_ON_THE_FLY

Carry out on-the-fly HUBBARDSCF with new projectors for new NGWFs

Activate a non-variational on-the-fly form of projector self-consistency in DFT+U or cDFT, in which the projectors are updated whenever the NGWFs are. task : HUBBARDSCF is then not needed.

Note

Syntax:

HUBBARDSCF_ON_THE_FLY [Logical]

Example:

HUBBARDSCF_ON_THE_FLY T

HUBBARD_CALCULATING_U

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: HUBBARD
Search:: HUBBARD_CALCULATING_U

Calculate subspace-projected potentials for calculating U and J

HUBBARD_COMPUTE_U_OR_J

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: HUBBARD
Search:: HUBBARD_COMPUTE_U_OR_J

Compute U or J correction - not recommended method for now

HUBBARD_CONV_WIN

Type:: Integer
Default:: 2
Unit:: None
Level:: Intermediate
Group:: HUBBARD
Search:: HUBBARD_CONV_WIN

Energy convergence window when using DFT+U projector optimisation

The minimum number of Hubbard projector update steps satisfying the incremental energy tolerance HUBBARD_ENERGY_TOL required for convergence in task : HUBBARDSCF.

Note

Syntax:

HUBBARD_CONV_WIN [Integer]

Example:

HUBBARD_CONV_WIN 4

HUBBARD_ENERGY_TOL

Type:: Physical
Default:: 1e-08
Unit:: hartree
Level:: Intermediate
Group:: HUBBARD
Search:: HUBBARD_ENERGY_TOL

Energy tolerance when using DFT+U projector optimisation

The maximum incremental energy change between Hubbard projector update steps allowed for converge in task : HUBBARDSCF.

Note

Syntax:

HUBBARD_ENERGY_TOL [Value] [Unit]

Example:

HUBBARD_ENERGY_TOL 1.0E-4 eV

HUBBARD_FUNCTIONAL

Type:: Integer
Default:: 1
Unit:: None
Level:: Intermediate
Group:: HUBBARD
Search:: HUBBARD_FUNCTIONAL

DFT+U energy functional to use

The form of DFT+U energy term used. Contact developers if you need to try something beyond the default.

Note

Syntax:

HUBBARD_FUNCTIONAL [Real]

Example:

HUBBARD_FUNCTIONAL 1

HUBBARD_J_MINORITY_TERM

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: HUBBARD
Search:: HUBBARD_J_MINORITY_TERM

Include minority-only energy term in DFT+U+J

HUBBARD_MAX_ITER

Type:: Integer
Default:: 10
Unit:: None
Level:: Intermediate
Group:: HUBBARD
Search:: HUBBARD_MAX_ITER

Maximum number of DFT+U projector optimisation steps, 0 for none

The maximum allowed number of Hubbard projector update steps taken in a projector self-consistent DFT+U or cDFT calculation in task : HUBBARDSCF.

Note

Syntax:

HUBBARD_MAX_ITER [Integer]

Example:

HUBBARD_MAX_ITER 6

HUBBARD_NGWF_SPIN_THRESHOLD

Type:: Double-Precision
Default:: 2e-05
Unit:: None
Level:: Intermediate
Group:: HUBBARD
Search:: HUBBARD_NGWF_SPIN_THRESHOLD

NGWF RMS gradient threshold at which to switch off DFT+U spin-splitting

The incremental change in energy, in total-energy minimisation, at which any spin-splitting (Zeeman) type term in DFT+U is switched off, and the minimisation history reset. Useful for breaking open-shell, antiferromagnetic, or charge-density wave symmetries.

Note

Syntax:

HUBBARD_NGWF_SPIN_THRESHOLD [Value] [Unit]

Example:

HUBBARD_NGWF_SPIN_THRESHOLD 1.0E-3 eV

HUBBARD_PROJ_MIXING

Type:: Double-Precision
Default:: 0.0
Unit:: None
Level:: Intermediate
Group:: HUBBARD
Search:: HUBBARD_PROJ_MIXING

Proportion of old Hubbard projector to mix with new

The fraction of previous Hubbard projector to mix with new for projector self-consistent DFT+U or cDFT in task : HUBBARDSCF. Not found to be necessary.

Note

Syntax:

HUBBARD_PROJ_MIXING [Real]

Example:

HUBBARD_PROJ_MIXING 0.2

HUBBARD_PROJ_READ_ONLY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: HUBBARD
Search:: HUBBARD_PROJ_READ_ONLY

Read, but do not write hubbard projectors

HUBBARD_READ_PROJECTORS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: HUBBARD
Search:: HUBBARD_READ_PROJECTORS

Logical to read Hubbard-projectors from file

Read Hubbard projectors from .tightbox_hub_projs file in restart calculations involving DFT+U.

Note

Syntax:

HUBBARD_READ_PROJECTORS [Logical]

Example:

HUBBARD_READ_PROJECTORS T

HUBBARD_TENSOR_CORR

Type:: Integer
Default:: 1
Unit:: None
Level:: Intermediate
Group:: HUBBARD
Search:: HUBBARD_TENSOR_CORR

DFT+U projector tensorial correction to use

The form of correction used to correct for any nonorthogonality between Hubbard projectors. Contact developers if you need to try something other than the default “tensorial” correction.

Note

Syntax:

HUBBARD_TENSOR_CORR [Integer]

Example:

HUBBARD_TENSOR_CORR 1

HUBBARD_TENSOR_FORCES

Type:: Boolean
Default:: Unknown
Unit:: None
Level:: Intermediate
Group:: HUBBARD
Search:: HUBBARD_TENSOR_FORCES

Calculate force contributions due to Hubbard metric tensor

HUBBARD_UNIFY_SITES

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: HUBBARD_UNIFY_SITES

Combine all projectors into one Hubbard site

IMAGE_SIZES

Type:: String
Default:: ‘DEFAULT’
Unit:: None
Level:: Expert
Group:: None
Search:: IMAGE_SIZES

MPI Process size of each ONETEP image separated by pipes |

If specified in the input file, a string of the format ‘i|j|k|l|m|…’ can be used to individually size the images in an image-parallel run. The number of sections specified should be equal the number of images in the run and the sum of the image sizes should be equal the number of MPI processes specified at runtime.

Note

Syntax:

IMAGE_SIZES [Text]

Example:

IMAGE_SIZES 3|3|5|4

IMAG_THR

Type:: Double-Precision
Default:: 1e-06
Unit:: None
Level:: Expert
Group:: None
Search:: IMAG_THR

Threshold to accept value of imaginary part of a quantity

INITIAL_DENS_REALSPACE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: INITIAL_DENS_REALSPACE

Construct initial density in real space from atomsolver density

Specifies whether to construct the initial density passed to Palser-Manolopoulos (or diagonalisation) in real-space, from the sum of the atom-solver densities (if true), or the default of a superposition of gaussians (if false).

Note

Syntax:

INITIAL_DENS_REALSPACE [Logical]

Example:

INITIAL_DENS_REALSPACE T

ION_ION_BC

Type:: String
Default:: ‘’
Unit:: None
Level:: Intermediate
Group:: BC
Search:: ION_ION_BC

3 character string defining BCs for ion-ion interaction along each lattice vector. ‘O’ for open, ‘P’ for periodic.

ISOSURFACE_CUTOFF

Type:: Double-Precision
Default:: 0.0005
Unit:: None
Level:: Basic
Group:: None
Search:: ISOSURFACE_CUTOFF

Isosurface cutoff in volume term

Determines the cutoff density alpha of the electronic density isosurface defining the volume Ve used in the electronic enthalpy method. Care must be taken to calibrate its value, along with SMOOTHING_FACTOR, for the system of interest as described in [Corsini et al, J. Chem. Phys. 2013, 139, 084117]

Note

Syntax:

ISOSURFACE_CUTOFF [Value]

Example:

ISOSURFACE_CUTOFF 0.0003

IS_APOLAR_METHOD

Type:: String
Default:: ‘SASA’
Unit:: None
Level:: Basic
Group:: SOLVATION
Search:: IS_APOLAR_METHOD

Implicit solvent: the method by which the apolar contribution is calculated

IS_APOLAR_SASA_DEFINITION

Type:: String
Default:: ‘DENSITY’
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_APOLAR_SASA_DEFINITION

Implicit solvent: sets the method used to define the surface area for the nonpolar term

IS_APOLAR_SCALING_FACTOR

Type:: Double-Precision
Default:: 0.281075
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_APOLAR_SCALING_FACTOR

Implicit solvent: Scaling factor for apolar term

Controls the scaling of the apolar term with the aim of taking solute-solvent dispersion-repulsion into account. This is only relevant in implicit solvent calculations.

Note

Syntax:

IS_APOLAR_SCALING_FACTOR [Value]

Example:

IS_APOLAR_SCALING_FACTOR 1.0

IS_AUTO_SOLVATION

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_AUTO_SOLVATION

If true, vacuum calculation will automatically precede solvated calculation

Specifies that a calculation in vacuum should be automatically performed before any calculation that employs implicit solvent.

Note

Syntax:

IS_AUTO_SOLVATION [Logical]

Example:

IS_AUTO_SOLVATION T

IS_BC_ALLOW_FRAC_CHARGE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_BC_ALLOW_FRAC_CHARGE

Implicit solvent: Don’t check for total charge being an integer in MG BCs.

IS_BC_COARSENESS

Type:: Integer
Default:: 5
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_BC_COARSENESS

Open BCs: controls boundary condition coarse-graining

Specifies the edge length of the cubic block, in units of fine grid delta, over which charge will be coarse-grained in the calculation of open boundary conditions. This is only relevant in implicit solvent calculations and in calculations with open boundary conditions (such as calculations with smeared ions).

Note

Syntax:

IS_BC_COARSENESS [Integer]

Example:

IS_BC_COARSENESS 7 ; Use blocks 7x7x7

IS_BC_SURFACE_COARSENESS

Type:: Integer
Default:: 1
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_BC_SURFACE_COARSENESS

Open BCs: controls boundary condition coarse-graining

Specifies the edge length of the square block, in units of fine grid delta, over which the potential will be bilinearly interpolated in the calculation of open boundary conditions. This is only relevant in implicit solvent calculations and in calculations with open boundary conditions (such as calculations with smeared ions). Values larger than 1 will speed up the calculation but can impact accuracy for charged systems – use with care.

Note

Syntax:

IS_BC_SURFACE_COARSENESS [Integer]

Example:

IS_BC_SURFACE_COARSENESS 3 ; Use surface blocks of 3x3

IS_BC_THRESHOLD

Type:: Double-Precision
Default:: 1e-09
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_BC_THRESHOLD

Open BCs: controls boundary condition coarse-graining

Specifies the charge density threshold used for coarse-graining in the calculation of open boundary conditions. Fine grid points with charge magnitudes below this threshold will be ignored during the coarse-graining procedure. This serves to eliminate the unnecessary integration of noise and ringing. Decreasing this threshold (to, say, 1E-10) might be necessary in rare situations, such as in runs using simulation cells with inadequate padding and fine_grid_scale > 2.0, which may lead to more severe ringing. Increasing this threshold mainly serves to increase performance, however, accuracy will be impacted if this threshold is set too high (higher than, say, 5E-8). This is only relevant in implicit solvent calculations and in calculations with open boundary conditions (such as calculations with smeared ions).

Note

Syntax:

IS_BC_THRESHOLD [Real]

Example:

IS_BC_THRESHOLD 1E-10 ; Be extra accurate

IS_BULK_PERMITTIVITY

Type:: Double-Precision
Default:: Unknown
Unit:: None
Level:: Basic
Group:: SOLVATION
Search:: IS_BULK_PERMITTIVITY

Implicit solvent: eps_inf parameter(relative permittivity) in Fattebert-Gygi functional

Sets the relative dielectric permittivity of the solvent.

Note

Syntax:

IS_BULK_PERMITTIVITY [Value]

Example:

IS_BULK_PERMITTIVITY 14.2 ; ethanediamine as solvent

IS_CHECK_SOLV_ENERGY_GRAD

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_CHECK_SOLV_ENERGY_GRAD

Implicit solvent: sanity check the energy gradient

Checks the gradient of solvation energy with finite differences. This is only relevant in implicit solvent calculations.

Note

Syntax:

IS_CHECK_SOLV_ENERGY_GRAD [Logical]

Example:

IS_CHECK_SOLV_ENERGY_GRAD T

IS_CORE_WIDTH

Type:: Physical
Default:: 1.2
Unit:: bohr
Level:: Intermediate
Group:: SOLVATION
Search:: IS_CORE_WIDTH

Implicit solvent: Radius where eps is set to unity

Only used in implicit solvent calculations. In the IS model used in ONETEP the dielectric permittivity is a function of electronic density. For certain atoms (e.g. Pt) the use of pseudopotentials may cause the electronic density in the immediate vicinity of an atom to be so low as to produce permittivities that non-negligibly differ from 1. By using this directive you can specify a radius around each core where the permittivity is set to unity regardless of the usual definition of eps=eps(rho). We’ve not yet seen a case where the default would be unsuitable.

Note

Syntax:

IS_CORE_WIDTH [Physical]

Example:

IS_CORE_WIDTH 1.4 bohr

IS_DENSITY_MAX_THRESHOLD

Type:: Double-Precision
Default:: 0.005
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_DENSITY_MAX_THRESHOLD

Implicit solvent: parameter in Andreussi functional

IS_DENSITY_MIN_THRESHOLD

Type:: Double-Precision
Default:: 0.0001
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_DENSITY_MIN_THRESHOLD

Implicit solvent: parameter in Andreussi functional

IS_DENSITY_THRESHOLD

Type:: Double-Precision
Default:: 0.00035
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_DENSITY_THRESHOLD

Implicit solvent: rho_0 parameter in Fattebert-Gygi functional

Sets the value of the rho_0 parameter (in atomic units) in the definition of the dielectric cavity as described in DA Scherlis, J-L Fattebert, F Gygi, M Cococcioni, and N Marzari, Journal of Chemical Physics 124, 074103 (2006). This is only relevant in implicit solvent calculations.

Note

Syntax:

IS_DENSITY_THRESHOLD [Value]

Example:

IS_DENSITY_THRESHOLD 0.00035

IS_DIELECTRIC_EXCLUSIONS

Type:: Block
Default:: None
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_DIELECTRIC_EXCLUSIONS

Dielectric exclusion regions

In typical applications this block can be absent. If not absent, it is used to determine which additional parts of the system are inaccessible to the implicit solvent.

Note

Syntax:

%BLOCK IS_DIELECTRIC_EXCLUSIONS
sphere x y z r OR box xmin xmax ymin ymax zmin zmax
... ... ...
%ENDBLOCK IS_DIELECTRIC_EXCLUSIONS

Example:

%BLOCK IS_DIELECTRIC_EXCLUSIONS
 sphere 20.0 15.0 22.0  4.0    ; x, y, z and radius, all in bohr
 box 13.0 15.0  10.0 14.5  22.5 29.0 ; xmin xmax  ymin ymax zmin zmax, all in bohr
 xcyl 17.0 45.0  7.0 ; y, z and radius, all in bohr
%ENDBLOCK IS_DIELECTRIC_EXCLUSIONS

IS_DIELECTRIC_EXCLUSIONS_SMEAR

Type:: Physical
Default:: 0.0
Unit:: bohr
Level:: Expert
Group:: SOLVATION
Search:: IS_DIELECTRIC_EXCLUSIONS_SMEAR

Implicit solvent: smoothing on boundaries of dielectric exclusion regions defined in the IS_DIELECTRIC_EXCLUSIONS block. This is a smearing distance.

Length scale that defines the extent of the smearing of dielectric exclusion region boundaries. For more details, see the implicit solvation documentation.

Note

Syntax:

IS_DIELECTRIC_EXCLUSIONS_SMEAR [Value] [Unit]

Example:

IS_DIELECTRIC_EXCLUSIONS_SMEAR 0.5 Bohr

IS_DIELECTRIC_FUNCTION

Type:: String
Default:: ‘fgf’
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_DIELECTRIC_FUNCTION

Implicit solvent: how the cavity is determined

Chooses the function used to generate the dielectric cavity from the electronic density. FGF uses the one described in DA Scherlis, J-L Fattebert, F Gygi, M Cococcioni, and N Marzari, Journal of Chemical Physics 124, 074103 (2006). GAUSSIAN uses the core density to generate the cavity, this is not currently supported. This is only relevant in implicit solvent calculations.

Note

Syntax:

IS_DIELECTRIC_FUNCTION [FGF | GAUSSIAN]

Example:

IS_DIELECTRIC_FUNCTION FGF

IS_DIELECTRIC_MODEL

Type:: String
Default:: ‘fix_initial’
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_DIELECTRIC_MODEL

Implicit solvent: how the cavity is determined

Chooses how the dielectric cavity responds to changes in the electronic density. With FIX_INITIAL the cavity remains fixed (and the calculation is still self-consistent). With SELF_CONSISTENT , the cavity self-consistently reacts to changes in the density. With GAUSSIAN_IONS the core density is used to generate the cavity, so it remains fixed as well. GAUSSIAN_IONS is not currently supported. FIX_INITIAL is strongly recommended. SELF_CONSISTENT offers slightly improved accuracy, but requires very fine grids to converge (such as FINE_GRID_SCALE 4.0 ), which translates into extremely high memory requirements – thus it is not recommended, unless for very small molecules. This keyword is only relevant in implicit solvent calculations.

Note

Syntax:

IS_DIELECTRIC_MODEL [FIX_INITIAL | SELF_CONSISTENT | GAUSSIAN_IONS]

Example:

IS_DIELECTRIC_MODEL SELF_CONSISTENT

IS_DISCRETIZATION_ORDER

Type:: Integer
Default:: Unknown
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_DISCRETIZATION_ORDER

[OBSOLETE] Implicit solvent: discretization order (2nd, 4th, …) for the PB solver

Sets the discretization order used for finite-differences. The available orders are: 2, 4, 6, 8, 10 and 12. Recommended is 8 or 10. Currently this keyword is only relevant in multigrid calculations (which are those using implicit solvent or open boundary conditions), where it controls the discretization order used for defect-correcting the multigrid solution and for calculating gradients and laplacians.

Note

Syntax:

IS_DISCRETIZATION_ORDER [Integer]

Example:

IS_DISCRETIZATION_ORDER 10

IS_EMFT_CAVITY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_EMFT_CAVITY

Decides whether the IS cavity is determined using the EMFT-optimised kernel or the normal kernel

IS_HC_STERIC_DENS_ISOVALUE

Type:: Double-Precision
Default:: 0.003
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_HC_STERIC_DENS_ISOVALUE

Implicit solvent: n_0 parameter in electrolyte accessibility

IS_HC_STERIC_SMEARING

Type:: Physical
Default:: 0.4
Unit:: bohr
Level:: Expert
Group:: SOLVATION
Search:: IS_HC_STERIC_SMEARING

Implicit solvent: smearing distance for smoothed hard-core potential

IS_IMPLICIT_SOLVENT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: SOLVATION
Search:: IS_IMPLICIT_SOLVENT

Use implicit solvent?

Turns the implicit solvent on or off. As the implicit solvent requires the smeared ion representation, it also sets IS_SMEARED_ION_REP to T . When on, open boundary conditions are used for the calculation of ion-ion, Hartree and local pseudopotential terms.

Note

Syntax:

IS_IMPLICIT_SOLVENT [Logical]

Example:

IS_IMPLICIT_SOLVENT T

IS_INCLUDE_APOLAR

Type:: Boolean
Default:: Unknown
Unit:: None
Level:: Basic
Group:: SOLVATION
Search:: IS_INCLUDE_APOLAR

Implicit solvent: include apolar terms in solvation energy

When T , includes the apolar term in an implicit solvent calculation. Can only be used with IS_IMPLICIT_SOLVENT T .

Note

Syntax:

IS_INCLUDE_APOLAR [Logical]

Example:

IS_INCLUDE_APOLAR F

IS_INCLUDE_CAVITATION

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: SOLVATION
Search:: IS_INCLUDE_CAVITATION

[OBSOLETE] Use is_include_apolar instead

When T , includes the cavitation term in an implicit solvent calculation. Can only be used with IS_IMPLICIT_SOLVENT T .

Note

Syntax:

IS_INCLUDE_CAVITATION [Logical]

Example:

IS_INCLUDE_CAVITATION F

IS_MULTIGRID_DEFECT_ERROR_TOL

Type:: Double-Precision
Default:: Unknown
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_MULTIGRID_DEFECT_ERROR_TOL

[OBSOLETE] Implicit solvent: stop criterion for defect correction

Sets the error tolerance for the defect-correction algorithm in a multigrid calculation. This controls the maximum error when solving the defect equation in every defect-correction iteration and is not directly related to the magnitude of the error in the final solution. This keyword is only relevant in multigrid calculations (which are those using implicit solvent or open boundary conditions).

Note

Syntax:

IS_MULTIGRID_DEFECT_ERROR_TOL [Value]

Example:

IS_MULTIGRID_DEFECT_ERROR_TOL 1E-4 ; Try a stricter tolerance in case defect-correction diverges

IS_MULTIGRID_ERROR_DAMPING

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_MULTIGRID_ERROR_DAMPING

[OBSOLETE] Implicit solvent: error damping in defect correction?

Turns on error damping in the multigrid defect-correction procedure. This is useful for solving the full (non-linearised) Poisson-Boltzmann equation, but will likely not do much for the linearised PBE or for the Poisson equation.

Note

Syntax:

IS_MULTIGRID_ERROR_DAMPING [Boolean]

Example:

IS_MULTIGRID_ERROR_DAMPING T

IS_MULTIGRID_ERROR_TOL

Type:: Double-Precision
Default:: Unknown
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_MULTIGRID_ERROR_TOL

[OBSOLETE] Implicit solvent: stop criterion for the multigrid solver

Sets the error tolerance for the solution obtained through multigrid. If IS_DISCRETIZATION_ORDER is larger than 2, this is the final error obtained after defect correction, otherwise this is the error of the uncorrected multigrid solution. This keyword is only relevant in multigrid calculations (which are those using implicit solvent or open boundary conditions).

Note

Syntax:

IS_MULTIGRID_ERROR_TOL [Value]

Example:

IS_MULTIGRID_ERROR_TOL 1E-4 ; Try a relaxed tolerance to speed calculation up

IS_MULTIGRID_MAX_ITERS

Type:: Integer
Default:: Unknown
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_MULTIGRID_MAX_ITERS

[OBSOLETE] Implicit solvent: max number of iterations in multigrid solver

Sets the maximum number of iterations for the multigrid calculation. This controls both the maximum number of defect-correction steps and the maximum number of iterations of the multigrid process in each defect-correction step (and in the first solution with 2nd order, prior to defect correction). This value is best left at its default. This keyword is only relevant in multigrid calculations (which are those using implicit solvent or open boundary conditions).

Note

Syntax:

IS_MULTIGRID_MAX_ITERS [Integer]

Example:

IS_MULTIGRID_MAX_ITERS 200 ; purposefully waste time

IS_MULTIGRID_NLEVELS

Type:: Integer
Default:: Unknown
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_MULTIGRID_NLEVELS

[OBSOLETE] Implicit solvent: number of levels in multigrid solver

Sets the number of multigrid levels for a multigrid calculation. This keyword is only relevant in multigrid calculations (which are those using implicit solvent or open boundary conditions).

Note

Syntax:

IS_MULTIGRID_NLEVELS [Integer]

Example:

IS_MULTIGRID_NLEVELS 3

IS_MULTIGRID_VERBOSE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_MULTIGRID_VERBOSE

Implicit solvent: verbose multigrid output?

Output cross-setions of quantities that are of interest during multigrid calculations to text files. For instance it might be desirable to examine the permittivity to verify whether a pocket in a molecule is solvent-acessible or not. The cross sections are always performed along the X direction, for a given value of Y and Z.

Note

Syntax:

IS_MULTIGRID_VERBOSE [Logical]

Example:

IS_MULTIGRID_VERBOSE T

IS_MULTIGRID_VERBOSE_Y

Type:: Physical
Default:: 0.0
Unit:: bohr
Level:: Expert
Group:: SOLVATION
Search:: IS_MULTIGRID_VERBOSE_Y

Implicit solvent: x-section Y for verbose output

Specifies the offset along the Y axis for cross-sections performed with IS_MULTIGRID_VERBOSE . Make sure you provide units. Compare IS_MULTIGRID_VERBOSE_Z

Note

Syntax:

IS_MULTIGRID_VERBOSE_Y [physical]

Example:

IS_MULTIGRID_VERBOSE_Y 14.5 bohr

IS_MULTIGRID_VERBOSE_Z

Type:: Physical
Default:: 0.0
Unit:: bohr
Level:: Expert
Group:: SOLVATION
Search:: IS_MULTIGRID_VERBOSE_Z

Implicit solvent: x-section Z for verbose output

Specifies the offset along the Z axis for cross-sections performed with IS_MULTIGRID_VERBOSE . Make sure you provide units. Compare IS_MULTIGRID_VERBOSE_Y

Note

Syntax:

IS_MULTIGRID_VERBOSE_Y [physical]

Example:

IS_MULTIGRID_VERBOSE_Y 14.5 bohr

IS_PBE

Type:: String
Default:: ‘NONE’
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_PBE

Implicit solvent: include ionic strengths?

Chooses the equation to be solved in implicit solvation. NONE chooses the nonomogeneous Poisson equation (NPE), LINEARISED chooses the linearised Poisson-Boltzmann equation, FULL chooses the full (non-linearised) Poisson-Boltzmann equation.

Note

Syntax:

IS_PBE [NONE|LINEARISED|FULL]

Example:

IS_PBE FULL

IS_PBE_BC_DEBYE_SCREENING

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_PBE_BC_DEBYE_SCREENING

Should solvated BCs use Debye lambda exp() factor

Specifies whether boundary conditions in implicit solvation should use Debye screening (lambda*exp) factor. This is only relevant for implicit solvation calculations using the Poisson-Boltzmann formulation. This screening is exact in the linearised formulation, and an approximation in the full formulation.

Note

Syntax:

IS_PBE_BC_DEBYE_SCREENING [Boolean]

Example:

IS_PBE_BC_DEBYE_SCREENING F

IS_PBE_ENERGY_TOLERANCE

Type:: Physical
Default:: 1.5936e-05
Unit:: hartree
Level:: Intermediate
Group:: SOLVATION
Search:: IS_PBE_ENERGY_TOLERANCE

Absolute tolerance for difference between energy expressions in Boltzmann solvation

IS_PBE_EXP_CAP

Type:: Double-Precision
Default:: 0.0
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_PBE_EXP_CAP

Cap of exponential argument in Boltzmann term

Sets a numerical cap at the arguments in the exp() in Poisson-Boltzmann terms in implicit solvation. If this keyword is specified, and uses a value different from 0.0, every argument of an exp() function in Poisson-Boltzmann implicit solvation will be checked against the cap and replaced with the value of the cap if it exceeds the cap. This is a crude way of preventing runaway nonlinearities. Note that DL_MG internally caps the cap (!) at max_expcap =50.0, while on the ONETEP side any positive value can be used for the cap. Thus, using values larger that 50.0 will lead to an inconsistency. Anyway, exp(50.0) > 5E21, so tread carefully.

Note

Syntax:

IS_PBE_EXP_CAP [Double]

Example:

IS_PBE_EXP_CAP 20.0

IS_PBE_NEUTRALISATION_SCHEME

Type:: String
Default:: ‘undefined’
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_PBE_NEUTRALISATION_SCHEME

Neutralisation scheme for PBE solvation in PBCs

IS_PBE_TEMPERATURE

Type:: Double-Precision
Default:: -1.0
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_PBE_TEMPERATURE

Implicit solvent: temperature for Boltzmann term

Sets the temperature for the Boltzmann term in implicit solvation. Has no effect if IS_PBE is set to NONE or if implicit solvation is not in use.

Note

Syntax:

IS_PBE_TEMPERATURE [Double]

Example:

IS_PBE_TEMPERATURE 300.0

IS_PBE_USE_FAS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_PBE_USE_FAS

[OBSOLETE] Should FAS be used for non-linear PBE

Specifies whether the full aproximation scheme (FAS) should be used for the solution of the Poisson-Boltzmann equation in implicit solvation.

Note

Syntax:

IS_PBE_USE_FAS [Boolean]

Example:

IS_PBE_USE_FAS T

IS_RESTART_VAC_FROM_VAC

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_RESTART_VAC_FROM_VAC

Decides whether the vacuum calculation in an IS autosolvation calculation should be restarted from vacuum_* files or not

IS_SC_STERIC_CUTOFF

Type:: Physical
Default:: -1.0
Unit:: bohr
Level:: Expert
Group:: SOLVATION
Search:: IS_SC_STERIC_CUTOFF

Implicit solvent: cutoff rad for softcore steric pot

Specifies the cutoff radius for the soft-core steric potential in implicit solvation with Boltzmann ions. Only relevant for implicit solvation calculations with non-zero salt concentrations. This works vastly differently than the hard-core steric potential (compare IS_HC_STERIC_CUTOFF ) – here this parameter controls mostly computational efficiency, as the soft-core steric potential is only generated within IS_SC_STERIC_CUTOFF from each physical ion core, and assumed to be zero elsewhere. This ensures linear scaling behaviour. The actual values of the steric potentials are controlled via IS_SC_STERIC_MAGNITUDE and IS_SC_STERIC_SMOOTHING_ALPHA . The potential is shifted down by the value at IS_STERIC_CUTOFF to avoid discontinuities.

Note

Syntax:

IS_SC_STERIC_CUTOFF [Physical]

Example:

IS_SC_STERIC_CUTOFF 12.0 bohr

IS_SC_STERIC_MAGNITUDE

Type:: Physical
Default:: -1.0
Unit:: ha*bohr**12
Level:: Intermediate
Group:: SOLVATION
Search:: IS_SC_STERIC_MAGNITUDE

Implicit solvent: softcore steric potential prefactor

Prefactor A in soft-core steric potential in implicit solvation with Boltzmann ions. The soft-core potential is the repulsive part of the LJ potential, i.e. A/r^12 centred around each ion, smoothed by multiplying by erf( IS_SC_STERIC_SMOOTHING_ALPHA *r)^12, then truncated at a truncation radius of IS_SC_STERIC_CUTOFF , and shifted by a tiny amount to be zero at the truncation radius, to avoid a discontinuity.

Note

Syntax:

IS_SC_STERIC_MAGNITUDE [Physical]

Example:

IS_SC_STERIC_MAGNITUDE 2000 Ha*bohr^12

IS_SC_STERIC_SMOOTHING_ALPHA

Type:: Physical
Default:: 1.5
Unit:: 1/bohr
Level:: Expert
Group:: SOLVATION
Search:: IS_SC_STERIC_SMOOTHING_ALPHA

Implicit solvent: softcore steric pot erf parameter

Smoothing factor alpha in soft-core steric potential in implicit solvation with Boltzmann ions. The soft-core potential is the repulsive part of the LJ potential, i.e. IS_STERIC_MAGNITUDE /r^12 centred around each ion, smoothed by multiplying by erf(alpha*r)^12, then truncated at a truncation radius of IS_STERIC_CUTOFF , and shifted by a tiny amount to be zero at the truncation radius, to avoid a discontinuity.

Note

Syntax:

IS_SC_STERIC_SMOOTHING_ALPHA [Physical]

Example:

IS_SC_STERIC_SMOOTHING_ALPHA 1.2 bohr^-1

IS_SEPARATE_RESTART_FILES

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_SEPARATE_RESTART_FILES

If true, dielectric cavity will be constructed from a second set of restart files

Causes the solute cavity used in implicit solvation calculations to be constructed from a separate set of restart files (.vacuum_dkn, .vacuum_tightbox_ngwfs) from those that are used to restart the calculation itself (.dkn, .tightbox_ngwfs).

Note

Syntax:

IS_SEPARATE_RESTART_FILES [Logical]

Example:

IS_SEPARATE_RESTART FILES T

IS_SMEARED_ION_REP

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_SMEARED_ION_REP

Implicit solvent: use smeared ions for electrostatics

Turns the smeared ion representation on or off. All smeared ion calculations are performed in open boundary conditions. Turning on the smeared ion representation is a necessary condition for performing implicit solvent calculations. Calculations in vacuum that will serve as reference calculations for calculations in solvent should also used smeared ions. Smeared ions are not compatible with cutoff Coulomb ( COULOMB_CUTOFF_TYPE ) or Martyna-Tuckerman ( PBC_CORRECTION_CUTOFF ), which are other ways of realizing open boundary conditions.

Note

Syntax:

IS_SMEARED_ION_REP [Logical]

Example:

IS_SMEARED_ION_REP T

IS_SMEARED_ION_WIDTH

Type:: Physical
Default:: 0.8
Unit:: bohr
Level:: Intermediate
Group:: SOLVATION
Search:: IS_SMEARED_ION_WIDTH

Implicit solvent: Width of Gaussian smearing

Sets the smearing width for smeared ions. This is only relevant when IS_SMEARED_ION_REP is @T@. Values larger than default, especially larger than 1.0 bohr, are likely to lead to non-physical results in implicit solvent calculations. Values smaller than default, especially smaller than 0.6 bohr will negatively impact the convergence of the multigrid.

Note

Syntax:

IS_SMEARED_ION_WIDTH [Value] [Unit]

Example:

IS_SMEARED_ION_WIDTH 0.6 bohr

IS_SOFT_SPHERE_DELTA

Type:: Double-Precision
Default:: 0.5
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_SOFT_SPHERE_DELTA

Implicit solvent: Value delta used to define the smoothing function of the soft spheres.

IS_SOFT_SPHERE_RADII

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_SOFT_SPHERE_RADII

Implicit solvent: Block of Van der Waals radii used to define the cavity size of elements in the soft sphere continuum model.

IS_SOFT_SPHERE_SCALE

Type:: Double-Precision
Default:: 1.33
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_SOFT_SPHERE_SCALE

Implicit solvent: Value used to parametrise the library of solvation radii.

IS_SOLVATION_BETA

Type:: Double-Precision
Default:: 1.3
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_SOLVATION_BETA

Implicit solvent: beta parameter in Fattebert-Gygi functional

Sets the value of the beta parameter (unitless) in the definition of the dielectric cavity as described in DA Scherlis, J-L Fattebert, F Gygi, M Cococcioni, and N Marzari, Journal of Chemical Physics 124, 074103 (2006). This is only relevant in implicit solvent calculations.

Note

Syntax:

IS_SOLVATION_BETA [Value]

Example:

IS_SOLVATION_BETA 1.6

IS_SOLVATION_METHOD

Type:: String
Default:: ‘direct’
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_SOLVATION_METHOD

Implicit solvent: direct or corrective method

Chooses either the direct approach or a corrective approach to solving the Poisson equation in solvent. This keyword is reserved for future development, CORRECTIVE is not currently implemented. This is only relevant in implicit solvent calculations.

Note

Syntax:

IS_SOLVATION_METHOD [DIRECT | CORRECTIVE]

Example:

IS_SOLVATION_METHOD DIRECT

IS_SOLVATION_OUTPUT_DETAIL

Type:: String
Default:: ‘none’
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_SOLVATION_OUTPUT_DETAIL

Implicit solvent: controls extra output

With the sensible default of NONE no additional information is produced. With any other value, regardless of what it is, relevant solvation data, such as densities, potentials, dielectric permittivities, gradient terms are produced in 3D grid formats (cube, dx, grd – depending on CUBE_FORMAT , DX_FORMAT and GRD_FORMAT ) in every step. These consume a lot of disk space and should only be used for debugging.

Note

Syntax:

IS_SOLVATION_OUTPUT_DETAIL [Text]

Example:

IS_SOLVATION_OUTPUT_DETAIL SOME

IS_SOLVATION_PROPERTIES

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: IS_SOLVATION_PROPERTIES

Produce scalarfields of solvation inputs and outputs in properties?

IS_SOLVENT_PRESSURE

Type:: Physical
Default:: -1.1896e-05
Unit:: ha/bohr**3
Level:: Basic
Group:: SOLVATION
Search:: IS_SOLVENT_PRESSURE

Adjust the pressure used for the SAV apolar model

IS_SOLVENT_SURFACE_TENSION

Type:: Physical
Default:: Unknown
Unit:: ha/bohr**2
Level:: Basic
Group:: SOLVATION
Search:: IS_SOLVENT_SURFACE_TENSION

[OBSOLETE] Use is_solvent_surf_tension_instead, specify unscaled value

Sets the surface tension of the solvent. This is only relevant in implicit solvent calculations.

Note

Syntax:

IS_SOLVENT_SURFACE_TENSION [Value] [Unit]

Example:

IS_SOLVENT_SURFACE_TENSION 1.33859E-5 ha/bohr**2 ; corresponds to H2O with approximate inclusion of dispersion-repulsion

IS_SOLVENT_SURF_TENSION

Type:: Physical
Default:: 4.7624e-05
Unit:: ha/bohr**2
Level:: Basic
Group:: SOLVATION
Search:: IS_SOLVENT_SURF_TENSION

[OBSOLETE] Use is_solvent_surf_tension_instead, specify unscaled value

Sets the surface tension of the solvent. This is only relevant in implicit solvent calculations.

Note

Syntax:

IS_SOLVENT_SURF_TENSION [Value] [Unit]

Example:

IS_SOLVENT_SURF_TENSION 4.7624E-5 ha/bohr**2 ; suitable for H2O, corresponds to 0.07415 N/m

IS_STERIC_POT_TYPE

Type:: String
Default:: ‘X’
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_STERIC_POT_TYPE

Implicit solvent: steric potential type

IS_STERIC_WRITE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_STERIC_WRITE

Implicit solvent: write steric pot to file?

Specifies whether the steric potential (used in implicit solvation with Boltzmann ions) is to be written to a (dx/cube/grd) file.

Note

Syntax:

IS_STERIC_WRITE [Boolean]

Example:

IS_STERIC_WRITE T

IS_SURFACE_THICKNESS

Type:: Double-Precision
Default:: 0.0002
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: IS_SURFACE_THICKNESS

Implicit solvent: thickness used for SA calculation

Sets the electronic iso-surface thickness (in atomic units of charge density) used to calculate the surface area of the dielectric cavity. This is only relevant in implicit solvent calculations.

Note

Syntax:

IS_SURFACE_THICKNESS [Value]

Example:

IS_SURFACE_THICKNESS 0.0003

IS_VAC_NGWF_ITER

Type:: Integer
Default:: -1
Unit:: None
Level:: Basic
Group:: SOLVATION
Search:: IS_VAC_NGWF_ITER

Allows users to specify number of vacuum NGWF iterations in autosolvation

KERFIX

Type:: Integer
Default:: 1
Unit:: None
Level:: Expert
Group:: None
Search:: KERFIX

Density kernel fixing approach

KERNEL_CHECK_ALL

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: KERNEL_CHECK_ALL

Turn on all kernel checking parameters

KERNEL_CHRISTOFFEL_UPDATE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: None
Search:: KERNEL_CHRISTOFFEL_UPDATE

Update density kernel during NGWF line search

Preserve the density-matrix (idempotency, norm) to first order when the NGWFs change. Only implemented for zero-temperature ground-state calculations.

Note

Syntax:

KERNEL_CHRISTOFFEL_UPDATE [Logical]

Example:

KERNEL_CHRISTOFFEL_UPDATE T

KERNEL_CUTOFF

Type:: Physical
Default:: Unknown
Unit:: bohr
Level:: Basic
Group:: GENERAL
Search:: KERNEL_CUTOFF

Density kernel radius

Specifies the density kernel spatial cutoff. Matrix elements are only included if the corresponding NGWF centres are closer than this distance.

Note

Syntax:

KERNEL_CUTOFF [Value] [Unit]

Example:

KERNEL_CUTOFF 25.0 bohr

KERNEL_DIIS_COEFF

Type:: Double-Precision
Default:: 0.1
Unit:: None
Level:: None
Group:: CONV
Search:: KERNEL_DIIS_COEFF

Coefficient for the input kernel in linear mixing DIIS

Fraction of the output density kernel or Hamiltonian matrix in the inner loop DIIS. Its value must be in the range [0,1]. Set to a negative number to enable the ODA method for calculating the optimum mixing parameter. References: E. Cancès, and C. Le Bris, Int. J. Quantum Chem. 79(2):82, 2000. E. Cancès, J. Chem. Phys. 114(24):10616, 2001.

Note

Syntax:

KERNEL_DIIS_COEFF [Real]

Example:

KERNEL_DIIS_COEFF 0.2500

KERNEL_DIIS_CONV_CRITERIA

Type:: String
Default:: ‘1000’
Unit:: None
Level:: None
Group:: CONV
Search:: KERNEL_DIIS_CONV_CRITERIA

Density mixing convergence criteria

Set convergence criteria for inner loop diis. This input flag acts as a logical switch whose terms can only have the values 0 for false and 1 for true. Written as kernel_diis_criteria = wxyz, each component refers to: w : residual: sqrt[sum(K_{out} - K_{in})^2] x : [HKS,SKH] commutator y : delta energy gap (in Hartree) z : delta energy: E(n+1)-E(n) (in Hartree) Two or more elements activated means that the two criteria have to be true at the same time to achieve convergence (i.e. they have to be lower than kernel_diis_threshold).

Note

Syntax:

KERNEL_DIIS_CRITERIA [Text]

Example:

KERNEL_DIIS_CONV_CRITERIA 0110 (activates x and y but not w or z)

KERNEL_DIIS_LINEAR_ITER

Type:: Integer
Default:: 5
Unit:: None
Level:: None
Group:: CONV
Search:: KERNEL_DIIS_LINEAR_ITER

Number of linear mixing iterations

Set the number of linear mixing iterations before activating Pulay, LiSTi or LiSTb mixing. The aim of these iterations is to generate a history of accurate density kernels to be used with the Pulay, LiSTi or LiSTb methods.

Note

Syntax:

KERNEL_DIIS_LINEAR_ITER [Integer]

Example:

KERNEL_DIIS_LINEAR_ITER 10

KERNEL_DIIS_LSHIFT

Type:: Physical
Default:: 1.0
Unit:: hartree
Level:: Intermediate
Group:: CONV
Search:: KERNEL_DIIS_LSHIFT

The initial value of Beta in the level shifting matrix

Value of the shift in energy of the conduction bands with the level-shifting technique during the inner loop DIIS. Reference: V. R. Saunders, and I. H. Hillier, Int. J. Quantum Chem. 7(4):699, 1973.

Note

Syntax:

KERNEL_DIIS_LSHIFT [Value] [Units]

Example:

KERNEL_DIIS_LSHIFT: 1 eV

KERNEL_DIIS_LS_ITER

Type:: Integer
Default:: 0
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: KERNEL_DIIS_LS_ITER

Maximum Level shifting iteration

Number of iterations of the inner loop DIIS method with level-shifting enabled.

Note

Syntax:

KERNEL_DIIS_LS_ITER [Integer]

Example:

KERNEL_DIIS_LS_ITER: 5

KERNEL_DIIS_MAXIT

Type:: Integer
Default:: 25
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: KERNEL_DIIS_MAXIT

Max number of kernel DIIS iterations

Maximum number of inner loop DIIS iterations

Note

Syntax:

KERNEL_DIIS_MAXIT [Integer]

Example:

KERNEL_DIIS_MAXIT 40

KERNEL_DIIS_SCHEME

Type:: String
Default:: ‘NONE’
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: KERNEL_DIIS_SCHEME

Select scheme for kernel-diis

Enable self-consistent density kernel or Hamiltonian mixing during the inner loop. Possible options: NONE - no mixing - use LNV optimisation method instead. DKN_LINEAR - linear mixing of density kernels. HAM_LINEAR - linear mixing of Hamiltonians. DKN_PULAY - Pulay mixing of density kernels. HAM_PULAY - Pulay mixing of Hamiltonians. DKN_LISTI - LiSTi mixing of density kernels. HAM_LISTI - LiSTi mixing of Hamiltonians. DKN_LISTB - LiSTb mixing of density kernels. HAM_LISTB - LiSTb mixing of Hamiltonians. DIAG - no mixing, only Hamiltonian diagonalisation. Not recommended. References: P. Pulay, Chem. Phys. Lett. 73(2):393, 1980. Y. A. Wang, C. Y. Yam, Y. K. Chen, and G. Chen, J. Chem. Phys. 134(24):241103, 2011 Y. K. Chen, and Y. A. Wang, J. Chem. Theory Comput. 7(10):3045, 2011.

Note

Syntax:

KERNEL_DIIS_SCHEME [Text]

Example:

KERNEL_DIIS_SCHEME DKN_PULAY

KERNEL_DIIS_SIZE

Type:: Integer
Default:: 10
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: KERNEL_DIIS_SIZE

Max number of kernels saved during kernel DIIS

Maximum number of density kernel or Hamiltonian matrices that will be stored in memory. These kernels are then used with the Pulay, LiSTi or LiSTb schemes to generate the next input matrix. Warning: the more matrices are stored, the better the convergence will be, but also the more memory resources will be needed.

Note

Syntax:

KERNEL_DIIS_SIZE [Integer]

Example:

KERNEL_DIIS_SIZE 25

KERNEL_DIIS_THRESHOLD

Type:: Double-Precision
Default:: 1e-09
Unit:: None
Level:: None
Group:: CONV
Search:: KERNEL_DIIS_THRESHOLD

Density mixing convergence threshold

Convergence threshold for the inner loop self-consistent optimisation. It acts for all active values of kernel_diis_conv_criteria.

Note

Syntax:

KERNEL_DIIS_THRESHOLD [Real]

Example:

kernel_diis_thres 1.0e-7

KERNEL_FORCE_CONV

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: CONV
Search:: KERNEL_FORCE_CONV

Force density kernel convergence on last NGWFs optimization step

KERNEL_TRACK_MID_OCC

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: KERNEL_TRACK_MID_OCC

Print middle occupancy after LNV convergence

KERNEL_UPDATE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: CONV
Search:: KERNEL_UPDATE

Update density kernel during NGWF line search

Update the density kernel when taking a trial step for NGWF optimization.

Note

Syntax:

KERNEL_UPDATE [Logical]

Example:

KERNEL_UPDATE T

KE_DENSITY_CALCULATE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: ELD
Search:: KE_DENSITY_CALCULATE

Calculate kinetic energy density

Calculate kinetic energy density.

Note

Syntax:

KE_DENSITY_CALCULATE [Logical]

Example:

KE_DENSITY_CALCULATE T

KE_DENSITY_INIT

Type:: String
Default:: ‘GGA’
Unit:: None
Level:: Expert
Group:: None
Search:: KE_DENSITY_INIT

How the KE density should be initialised.

KPOINTS_LIST

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: None
Search:: KPOINTS_LIST

K-point list to be used for BZ sampling in scf calculation

K-point list for SCF calculation

Note

Syntax:

%BLOCK KPOINTS_LIST
k1x k1y k1z w1
k2x k2y k2z w2
 .   .   .
kNx kNy kNz wN
%ENDBLOCK KPOINTS_LIST

Example:

%BLOCK KPOINTS_LIST
0.0 0.0 0.0 0.5
0.0 0.0 0.5 0.5
%ENDBLOCK KPOINTS_LIST

KPOINT_GAMMA_CENTRED

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: KPOINT_GAMMA_CENTRED

force the k-point grid to be gamma centred. If false, whether gamma point is included depends on kpoint_grid_size and kpoint_grid_shift. Does not affect user defined k-grid

KPOINT_GRID_SHIFT

Type:: String
Default:: ‘0 0 0’
Unit:: None
Level:: Expert
Group:: None
Search:: KPOINT_GRID_SHIFT

shift of the k-point grid

K-point grid shift for SCF calculation.

Note

Syntax:

KPOINT_GRID_SHIFT [Text]

Example:

KPOINT_GRID_SHIFT 1 1 1

KPOINT_GRID_SIZE

Type:: String
Default:: ‘1 1 1’
Unit:: None
Level:: Expert
Group:: None
Search:: KPOINT_GRID_SIZE

size of the k-point grid

K-point grid for SCF calculation.

Note

Syntax:

KPOINT_GRID_SIZE [Text]

Example:

KPOINT_GRID_SIZE 3 3 3

KPOINT_METHOD

Type:: String
Default:: ‘NONE’
Unit:: None
Level:: Expert
Group:: None
Search:: KPOINT_METHOD

Method for sampling of BZ

K-point method for SCF calculation: “Plane-Wave” (PW) or “Tight-binding” (TB)

Note

Syntax:

KPOINT_METHOD [Text]

Example:

KPOINT_METHOD TB

KPOINT_MP_SPACING

Type:: Physical
Default:: 0.0
Unit:: 1/bohr
Level:: Intermediate
Group:: None
Search:: KPOINT_MP_SPACING

minimum spacing of the k-point grid

K_SMOOTH

Type:: Physical
Default:: 5.0
Unit:: 1/bohr
Level:: Expert
Group:: None
Search:: K_SMOOTH

Characteristic wavevector of the smoothing function(NGWF gradient in reciprocal space

K_ZERO

Type:: Physical
Default:: 3.0
Unit:: 1/bohr
Level:: Expert
Group:: CONV
Search:: K_ZERO

KE preconditioning parameter

Specifies the kinetic energy preconditioning parameter. See Mostofi et al.,J. Chem. Phys.119, 8842 (2003) for further details.

Note

Syntax:

K_ZERO [Value] [Unit]

Example:

K_ZERO 4.0 bohr

LATTICE_ABC

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: CELLDATA
Search:: LATTICE_ABC

The simulation cell vectors

LATTICE_CART

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: CELLDATA
Search:: LATTICE_CART

The simulation cell lattice vectors

Specifies the lattice vectors a1 , a2 and a3 for the simulation cell as Cartesian coordinates. By default, these will be interpreted as being in atomic units (a0), but they will be interpreted as being Angstroms if “ang” is on the first line of the block.

Note

Syntax:

%BLOCK LATTICE_CART
a1x a1y a1z
a2x a2y a2z
a3x a3y a3z
%ENDBLOCK LATTICE_CART

Example:

%BLOCK LATTICE_CART
 7.500000 0.000000 0.000000 ; hexagonal unit cell with
-3.750000 6.495191 0.000000 ;   a = 7.5 a0
 0.000000 0.000000 9.000000 ;   c = 9.0 a0
%ENDBLOCK LATTICE_CART
or
%BLOCK LATTICE_CART
ang
 50.000000  0.000000  0.000000 ; large cubic cell
  0.000000 50.000000  0.000000 ;
  0.000000  0.000000 50.000000 ;
%ENDBLOCK LATTICE_CART

LIBXC_C_FUNC_ID

Type:: Integer
Default:: 0
Unit:: None
Level:: Intermediate
Group:: XC
Search:: LIBXC_C_FUNC_ID

Functional identifier for which correlation functional to use with LIBXC - see LIBXC documentation

Functional ID for the correlation functional (used in calculations employing the LIBXC library). The value of FUNCTIONAL must be set to LIBXC for this value to be accessed

Note

Syntax:

LIBXC_C_FUNC_ID [Integer]

Example:

LIBXC_C_FUNC_ID 13

LIBXC_X_FUNC_ID

Type:: Integer
Default:: 0
Unit:: None
Level:: Intermediate
Group:: XC
Search:: LIBXC_X_FUNC_ID

Functional identifier for which exchange functional to use with LIBXC - see LIBXC documentation

Functional ID for the exchange functional (used in calculations employing the LIBXC library). The value of FUNCTIONAL must be set to LIBXC for this value to be accessed

Note

Syntax:

LIBXC_X_FUNC_ID [Integer]

Example:

LIBXC_X_FUNC_ID 13

LNV_CG_MAX_STEP

Type:: Double-Precision
Default:: 3.0
Unit:: None
Level:: Expert
Group:: CONV
Search:: LNV_CG_MAX_STEP

Maximum length of trial step for kernel optimisation line search

Note

Syntax:

LNV_CG_MAX_STEP [Value]

Example:

LNV_CG_MAX_STEP 10.0

LNV_CG_TYPE

Type:: String
Default:: ‘LNV_FLETCHER’
Unit:: None
Level:: Expert
Group:: CONV
Search:: LNV_CG_TYPE

Type of CG coefficient for LNV denskern optimisation LNV_POLAK = Polak-Ribbiere formula; LNV_FLETCHER = Fletcher-Reeves formula.

Specifies the variant of the conjugate gradients algorithm used for the optimization of the density kernel, currently either LNV_FLETCHER for Fletcher-Reeves or LNV_POLAK for Polak-Ribiere.

Note

Syntax:

LNV_CG_TYPE [Text]

Example:

LNV_CG_TYPE LNV_POLAK

LNV_CHECK_TRIAL_STEPS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: None
Search:: LNV_CHECK_TRIAL_STEPS

Check stability of kernel at each trial step during LNV

Activate checks on the stability of kernel at each trial step during LNV line search. Checks occupancy bounds and RMS occupancy error

Note

Syntax:

LNV_CHECK_TRIAL_STEPS [Logical]

Example:

LNV_CHECK_TRIAL_STEPS T

LNV_THRESHOLD_ORIG

Type:: Double-Precision
Default:: 1e-09
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: LNV_THRESHOLD_ORIG

LNV convergence threshold

Specifies the convergence threshold for the RMS gradient of the density kernel.

Note

Syntax:

LNV_THRESHOLD_ORIG [Real]

Example:

LNV_THRESHOLD_ORIG 1.0e-8

LOCPOT_SCHEME

Type:: String
Default:: ‘FULL’
Unit:: None
Level:: Expert
Group:: None
Search:: LOCPOT_SCHEME

Scheme for evaluating local potential matrix elements FULL = Calculate matrix and symmetrize; LOWER = Calculate lower triangle only and expand; ALTERNATE = Calculate alternating elements from both triangles and expand

Scheme for evaluating local potential matrix elements. Possible values: FULL = Calculate matrix and symmetrize explicitly; LOWER = Calculate lower triangle elements only and infer upper triangle; ALTERNATE = Calculate alternating elements from both triangles and expand (fastest).

Note

Syntax:

LOCPOT_SCHEME [Text]

Example:

LOCPOT_SCHEME ALTERNATE

LOWDIN_POPN_CALCULATE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: LOWDIN_POPN_CALCULATE

Allow Lowdin population analysis

LR_OPTICAL_PERMITTIVITY

Type:: Double-Precision
Default:: Unknown
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_OPTICAL_PERMITTIVITY

Optical permittivity of solvent used in SCF response in TDDFT

LR_PHONONS_CALCULATE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: LRPHONONS
Search:: LR_PHONONS_CALCULATE

enables LR-PHONONS calculation

LR_PHONONS_KERNEL_CUTOFF

Type:: Physical
Default:: 1000.0
Unit:: bohr
Level:: Expert
Group:: None
Search:: LR_PHONONS_KERNEL_CUTOFF

sets cutoff on the effective response density kernel

LR_PHONONS_RESTART

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: LR_PHONONS_RESTART

Restart from previously written force constants

LR_PHONONS_ZERO_DIM

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: LR_PHONONS_ZERO_DIM

Ensure correction of dynamical matrix for molecules

LR_TDDFT_ANALYSIS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_ANALYSIS

Do a full O(N^3) analysis of TDDFT transitions

If the flag is set to True, a full cubic-scalling analysis of each TDDFT excitation is performed in which the response density is decomposed into dominant Kohn-Sham transitions.

Note

Syntax:

LR_TDDFT_ANALYSIS [Logical]

Example:

LR_TDDFT_ANALYSIS True

LR_TDDFT_CALCULATE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_CALCULATE

enables LR-TDDFT calculation

LR_TDDFT_CG_THRESHOLD

Type:: Double-Precision
Default:: 1e-06
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_CG_THRESHOLD

sets convergence tolerance for CG routine

The keyword specifies the convergence tolerance on the sum of the n TDDFT excitation energies. If the sum of excitation energies changes by less than LR_TDDFT_CG_THRESHOLD in two consecutive iterations, the calculation is taken to be converged.

Note

Syntax:

LR_TDDFT_CG_THRESHOLD [Real]

Example:

LR_TDDFT_CG_THRESHOLD 5.0E-7

LR_TDDFT_CHECK_CONV_ITER

Type:: Integer
Default:: 5
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_CHECK_CONV_ITER

Num of iterations at which conv of states is checked

LR_TDDFT_CT_LENGTH

Type:: Physical
Default:: 20.0
Unit:: bohr
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_CT_LENGTH

Charge-tranfer length for definition of the TDDFTresponse matrix

LR_TDDFT_HOMO_NUM

Type:: Integer
Default:: 20
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_HOMO_NUM

Defines number of occ KS transitions considered in TDDFT analysis.

LR_TDDFT_INIT_MAX_OVERLAP

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_INIT_MAX_OVERLAP

If set to T, initialise to KS transitions that maximise the elec-hole overlap, ie. not charge transfer states

LR_TDDFT_INIT_RANDOM

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_INIT_RANDOM

Set whether initial TDDFT vectors are set to random matrices or pure KS transitions with minimum energies

LR_TDDFT_JOINT_SET

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_JOINT_SET

Use joint set to represent cond states

If the flag is set to T, the joint NGWF set is used to represent the conduction space in the LR-TDDFT calculation.

Note

Syntax:

LR_TDDFT_JOINT_SET [Logical]

Example:

LR_TDDFT_JOINT_SET False

LR_TDDFT_KERNEL_CUTOFF

Type:: Physical
Default:: 1000.0
Unit:: bohr
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_KERNEL_CUTOFF

sets cutoff on the effective response density kernel

Keyword sets a truncation radius on all response density kernels in order to achieve linear scaling computational effort with system size.

Note

Syntax:

LR_TDDFT_KERNEL_CUTOFF [Value] [Unit]

Example:

LR_TDDFT_KERNEL_CUTOFF 30.0 bohr

LR_TDDFT_LUMO_NUM

Type:: Integer
Default:: 20
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_LUMO_NUM

Defines number of unocc KS transitions considered in TDDFT analysis.

LR_TDDFT_MAXIT_CG

Type:: Integer
Default:: 60
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_MAXIT_CG

sets the maximum number of iterations for CG routine

LR_TDDFT_MAXIT_PEN

Type:: Integer
Default:: 20
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_MAXIT_PEN

sets the maximum number of iterations for penalty functional routine

The maximum number purification iterations performed per conjugate gradient step.

Note

Syntax:

LR_TDDFT_MAXIT_PEN [Integer]

Example:

LR_TDDFT_MAXIT_PEN 50

LR_TDDFT_MGGA_GAUGE_CORR

Type:: Boolean
Default:: None
Unit:: None
Level:: Expert
Group:: None
Search:: LR_TDDFT_MGGA_GAUGE_CORR

Whether to include the gauge correction term in LR-TDDFT calculations with mGGAs

LR_TDDFT_MLWF_ANALYSIS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_MLWF_ANALYSIS

If set to T, a maximally localised wannier function analysis of the converged TDDFT evecs is performed

LR_TDDFT_MOM_MAT_ELS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_MOM_MAT_ELS

Compute oscillator strengths in momentum rather than position space

LR_TDDFT_NUM_CONV_STATES

Type:: Integer
Default:: 0
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_NUM_CONV_STATES

Sets the number of already converged states.

LR_TDDFT_NUM_STATES

Type:: Integer
Default:: 1
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_NUM_STATES

Sets the number of excitation energies we want to solve for

The keyword specifies how many excitations we want to converge. If set to a positive integer n, the TDDFT algorithm will converge the n lowest excitations of the system.

Note

Syntax:

LR_TDDFT_NUM_STATES [Integer]

Example:

LR_TDDFT_NUM_STATES 10

LR_TDDFT_PENALTY_FUNC

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_PENALTY_FUNC

If set to F, the idempotency violation through a penalty functional is not computed, and no iterative improvements are performed

LR_TDDFT_PENALTY_TOL

Type:: Double-Precision
Default:: 1e-08
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_PENALTY_TOL

sets the convergence tolerance for the Penalty functional routine

Keyword sets a tolerance for the penalty functional. If the penalty functional is larger than LR_TDDFT_PENALTY_TOL, the algorithm will perform purification iterations in order to decrease the penalty value and force towards the correct idempotency behaviour.

Note

Syntax:

LR_TDDFT_PENALTY_TOL [Real]

Example:

LR_TDDFT_PENALTY_TOL 5.0E-9

LR_TDDFT_PRECOND

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_PRECOND

If set to T, TDDFT search direction gets preconditioned

LR_TDDFT_PRECOND_ITER

Type:: Integer
Default:: 20
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_PRECOND_ITER

Max number of iterations in applying the preconditioner

LR_TDDFT_PRECOND_TOL

Type:: Double-Precision
Default:: 1e-06
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_PRECOND_TOL

Convergence tolerance in applying the preconditioner

LR_TDDFT_PREOPT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_PREOPT

Refine starting guess in preoptimisation routine

LR_TDDFT_PREOPT_ITER

Type:: Integer
Default:: 20
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_PREOPT_ITER

Number of preoptimisation iterations

LR_TDDFT_PROJECTOR

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_PROJECTOR

Use projector onto unoccupied subspace

If the flag is set to True, the conduction density matrix is redefined to be a projector onto the entire unoccupied subspace.

Note

Syntax:

LR_TDDFT_PROJECTOR [Logical]

Example:

LR_TDDFT_PROJECTOR False

LR_TDDFT_RESET_CG

Type:: Integer
Default:: 100
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_RESET_CG

sets the number of iterations after which the search direction gets reset

LR_TDDFT_RESTART

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_RESTART

Restart flag for the LR_TDDFT option

If the flag is set to True, the algorithm reads in LR_TDDFT_NUM_STATES response density kernels in .dkn format and uses them as initial trial vectors for a restarted LR-TDDFT calculation.

Note

Syntax:

LR_TDDFT_RESTART [Logical]

Example:

LR_TDDFT_RESTART True

LR_TDDFT_RESTART_FROM_TDA

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_RESTART_FROM_TDA

Option to restart RPA calculation from Tamm-Dancoff response kernels

LR_TDDFT_RPA

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_RPA

If true, perform a full LR_TDDFT calculation rather than the Tamm-Dancoff approx.

If the flag is set to True, a full TDDFT calculation in the so-called “Random Phase Approximation” will be performed, rather than invoking the Tamm-Dancoff approximation

Note

Syntax:

LR_TDDFT_RPA [Logical]

Example:

LR_TDDFT_RPA True

LR_TDDFT_SPECTRUM_SMEAR

Type:: Physical
Default:: Unknown
Unit:: hartree
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_SPECTRUM_SMEAR

Gaussian smearing half-width for LR-TDDFT spectrum

LR_TDDFT_SUBSYSTEM_COUPLING

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_SUBSYSTEM_COUPLING

Compute coupling between subsystems in LRTDDFT

LR_TDDFT_TRIPLET

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_TRIPLET

DEtermines if triplet states are calculated or singlets

Flag that decides whether the LR_TDDFT_NUM_STATES states to be converged are singlet or triplet states.

Note

Syntax:

LR_TDDFT_TRIPLET [Logical]

Example:

lt_tddft_triplet T

LR_TDDFT_WRITE_DENSITIES

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_WRITE_DENSITIES

Determines whether to write out TDDFT response densities

If the flag is set to True, the response density, electron density and hole density for each excitation is computed and written into a .cube file.

Note

Syntax:

LR_TDDFT_WRITE_DENSITIES [Logical]

Example:

LR_TDDFT_WRITE_DENSITIES False

LR_TDDFT_WRITE_KERNELS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_WRITE_KERNELS

writes out response kernels after each iteration

If the flag is set to T, the TDDFT response density kernels are printed out at every conjugate gradient iteration. These files are necessary to restart a LR-TDDFT calculation.

Note

Syntax:

LR_TDDFT_WRITE_KERNELS [Logical]

Example:

LR_TDDFT_WRITE_KERNELS False

LR_TDDFT_XC_FINITE_DIFF

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: LR_TDDFT_XC_FINITE_DIFF

Evaluate fxc using finite difference technique.

LUMO_DENS_PLOT

Type:: Integer
Default:: -1
Unit:: None
Level:: Basic
Group:: IO
Search:: LUMO_DENS_PLOT

Number of squared MOs to plot from LUMO and higher

Specifies the number of canonical orbitals above the LUMO to plot, if DO_PROPERTIES is set to true. Thus a value of zero plots only the LUMO, a negative value disables plotting and a positive value of N plots the N+1 lowest unoccupied canonical orbitals.

Note

Syntax:

LUMO_DENS_PLOT [Integer]

Example:

LUMO_DENS_PLOT 0

LUMO_PLOT

Type:: Integer
Default:: 5
Unit:: None
Level:: Basic
Group:: IO
Search:: LUMO_PLOT

Number of MOs to plot from LUMO and higher

Specifies the number of canonical orbitals above the LUMO to plot, if DO_PROPERTIES is set to true. Thus a value of zero plots only the LUMO, a negative value disables plotting and a positive value of N plots the N+1 lowest unoccupied canonical orbitals.

Note

Syntax:

LUMO_PLOT [Integer]

Example:

LUMO_PLOT 0

MAXIT_CDFT_U_CG

Type:: Integer
Default:: 60
Unit:: None
Level:: Intermediate
Group:: CDFT
Search:: MAXIT_CDFT_U_CG

Max number of cdFT-U conjugate gradients (CG) iterations

Specifies the maximum number of iterations for the constraining potentials (Uq/s) conjugate gradients optimisation.

Note

Syntax:

MAXIT_CDFT_U_CG [Integer]

Example:

MAXIT_CDFT_U_CG 1

MAXIT_HOTELLING

Type:: Integer
Default:: 50
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: MAXIT_HOTELLING

Number of Hotelling iteration per NGWF change

Specifies the maximum number of iterations in the Hotelling algorithm used to invert the overlap matrix. See Ozaki,Phys. Rev. B.64, 195110 (2001) for more details. If MAXIT_HOTELLING is zero, then the inverse is computed using a traditional O(N^3) method.

Note

Syntax:

MAXIT_HOTELLING [Integer]

Example:

MAXIT_HOTELLING 100

MAXIT_KERNEL_FIX

Type:: Integer
Default:: 3
Unit:: None
Level:: Intermediate
Group:: None
Search:: MAXIT_KERNEL_FIX

Maximum # iterations of Penalty Functional idempotency correction per LNV step

MAXIT_KERNEL_OCC_CHECK

Type:: Integer
Default:: 0
Unit:: None
Level:: Intermediate
Group:: None
Search:: MAXIT_KERNEL_OCC_CHECK

Maximum number of kernel resets after occupancy checks

MAXIT_LNV

Type:: Integer
Default:: 8
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: MAXIT_LNV

Max number of LNV iterations

Specifies the maximum number of iterations for the density kernel optimization.

Note

Syntax:

MAXIT_LNV [Integer]

Example:

MAXIT_LNV 3

MAXIT_NGWF_CG

Type:: Integer
Default:: 60
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: MAXIT_NGWF_CG

Max number of NGWF conjugate gradients (CG) iterations

Specifies the maximum number of iterations for the NGWF conjugate gradients optimization.

Note

Syntax:

MAXIT_NGWF_CG [Integer]

Example:

MAXIT_NGWF_CG 25

MAXIT_NGWF_CG_CONFINED

Type:: Integer
Default:: 5
Unit:: None
Level:: Basic
Group:: None
Search:: MAXIT_NGWF_CG_CONFINED

Number of iterations for which the NGWFs are explicitly confined

MAXIT_PALSER_MANO

Type:: Integer
Default:: 200
Unit:: None
Level:: Intermediate
Group:: None
Search:: MAXIT_PALSER_MANO

Maximum number of iterations for Palser-Manolopoulos scheme

Specifies the maximum number of iterations for the Palser-Manolopoulos algorithm [Phys. Rev. B.58, 12704 (1998)] used to initialize the density kernel before the main optimization begins (when COREHAM_DENSKERN_GUESS is true, the default). If MAXIT_PALSER_MANO is negative then a traditionalO(N3) diagonalization is used.

Note

Syntax:

MAXIT_PALSER_MANO [Integer]

Example:

MAXIT_PALSER_MANO 30

MAXIT_PEN

Type:: Integer
Default:: 0
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: MAXIT_PEN

Max number of penalty functional iterations

Specifies the maximum number of iterations for the penalty-functional algorithm [ Hayneset al.,Phys. Rev. B.59, 12173 (1999) ] used to refine the density kernel intialization before the main optimization begins. When reading the density kernel from disk this should normally be set to zero.

Note

Syntax:

MAXIT_PEN [Integer]

Example:

MAXIT_PEN 5

MAX_RESID_HOTELLING

Type:: Double-Precision
Default:: 1e-12
Unit:: None
Level:: Expert
Group:: CONV
Search:: MAX_RESID_HOTELLING

Max allowed value in Hotelling residual

Specifies the maximum residual allowed when inverting the overlap matrix by the Hotelling method. See Ozaki,Phys. Rev. B.64, 195110 (2001) for more details.

Note

Syntax:

MAX_RESID_HOTELLING [Real]

Example:

MAX_RESID_HOTELLING 1.0e-10

MD_AUTOCORR

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: MD
Search:: MD_AUTOCORR

Keyword to output real and auxiliary kernels to external files during Niklasson/Berendsen propagation

MD_AUX_BEREN_TC

Type:: Physical
Default:: 413.41105
Unit:: aut
Level:: Intermediate
Group:: MD
Search:: MD_AUX_BEREN_TC

Set the value for the relaxation time in the Berendsen coupling

MD_AUX_DKN_T

Type:: Physical
Default:: 100.0
Unit:: 1/aut**2
Level:: Intermediate
Group:: MD
Search:: MD_AUX_DKN_T

Target temperature of the auxiliary density kernel

MD_AUX_REP

Type:: String
Default:: ‘ASYM’
Unit:: None
Level:: Expert
Group:: MD
Search:: MD_AUX_REP

Specify the representation of the auxiliary density matrix for the XLBOMD

MD_DELTA_T

Type:: Physical
Default:: 40.0
Unit:: aut
Level:: Basic
Group:: MD
Search:: MD_DELTA_T

Molecular dynamics time step

Specifies the time step for molecular dynamics.

Note

Syntax:

MD_DELTA_T [Value] [Unit]

Example:

MD_DELTA_T 1.0 fs

MD_GLOBAL_RESTART

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: MD
Search:: MD_GLOBAL_RESTART

Option to restart the md calculation with electronic history

MD_LNV_THRESHOLD

Type:: Double-Precision
Default:: 1e-09
Unit:: None
Level:: Expert
Group:: MD
Search:: MD_LNV_THRESHOLD

Threshold for the lnv loop when doing extrapolation

MD_NGWF_THRESHOLD

Type:: Double-Precision
Default:: 2e-06
Unit:: None
Level:: Expert
Group:: MD
Search:: MD_NGWF_THRESHOLD

Threshold for the outer loop when doing extrapolation

MD_NUM_ITER

Type:: Integer
Default:: 100
Unit:: None
Level:: Basic
Group:: MD
Search:: MD_NUM_ITER

Maximum number of molecular dynamics iterations

Specifies the number of molecular dynamics steps.

Note

Syntax:

MD_NUM_ITER [Integer]

Example:

MD_NUM_ITER 1000

MD_OUTPUT_DETAIL

Type:: String
Default:: ‘DEFAULT’
Unit:: None
Level:: Basic
Group:: MD
Search:: MD_OUTPUT_DETAIL

Level of output detail for MD: BRIEF, NORMAL or VERBOSE

MD_PROPERTIES

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: MD
Search:: MD_PROPERTIES

Compute vibrational and IR spectra from MD

MD_RESET_HISTORY

Type:: Integer
Default:: 100
Unit:: None
Level:: Intermediate
Group:: MD
Search:: MD_RESET_HISTORY

Reset mixing scheme for initial guess of NGWFs and density kernel

By default, in a molecular dynamics calculation, the initial guess for the electronic degrees of freedom is provided by the optimized NGWFs and density kernel from the previous time step. MD_RESET_HISTORY specifies the number of MD steps to be performed before the generation of new initial guesses for the NGWFs and density kernel. See MIX_DKN_TYPE and MIX_NGWFS_TYPE for more advanced mixing options.

Note

Syntax:

MD_RESET_HISTORY [Integer]

Example:

MD_RESET_HISTORY 1000

MD_RESTART

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: MD
Search:: MD_RESTART

Restart MD from backup files

Restart the molecular dynamics calculation from previously generated backup files (i.e. *.md.restart and *.thermo.restart files).

Note

Syntax:

MD_RESTART [Logical]

Example:

MD_RESTART T

MD_RESTART_THERMO

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: MD
Search:: MD_RESTART_THERMO

Restart MD from .thermo.restart file

MD_WRITE_HISTORY

Type:: Integer
Default:: -1
Unit:: None
Level:: Intermediate
Group:: MD
Search:: MD_WRITE_HISTORY

Write mixing scheme for initial guess of NGWFs and density kernel

MD_WRITE_OUT

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: MD
Search:: MD_WRITE_OUT

Makes MD restart output cleaner

MERMIN

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: MERMIN
Search:: MERMIN

Use mermin method to optimise the kernel

MERMIN_CG_MAX_STEP

Type:: Double-Precision
Default:: 3.0
Unit:: None
Level:: Expert
Group:: MERMIN
Search:: MERMIN_CG_MAX_STEP

Maximum length of trial step for kernel optimisation line search

MERMIN_CG_TYPE

Type:: String
Default:: ‘MERMIN_FLETCHER’
Unit:: None
Level:: Expert
Group:: MERMIN
Search:: MERMIN_CG_TYPE

Type of CG coefficient for MERMIN denskern optimisation MERMIN_POLAK = Polak-Ribbiere formula; MERMIN_FLETCHER = Fletcher-Reeves formula.

MERMIN_CHEB

Type:: Integer
Default:: 11
Unit:: None
Level:: Intermediate
Group:: MERMIN
Search:: MERMIN_CHEB

Chebyshev expansion to be used in mermin mod

MERMIN_CHECK

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: MERMIN
Search:: MERMIN_CHECK

Check kernel search direction during mermin optimisation

MERMIN_CHECK_TRIAL_STEPS

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: MERMIN
Search:: MERMIN_CHECK_TRIAL_STEPS

Check stability of kernel at each trial step during LNV

MERMIN_FREE_ENERGY_THRES

Type:: Physical
Default:: 1e-06
Unit:: hartree
Level:: Expert
Group:: MERMIN
Search:: MERMIN_FREE_ENERGY_THRES

Convergence threshold for the free energy in MERMIN calculations

MERMIN_INV_INIT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: MERMIN
Search:: MERMIN_INV_INIT

Initialise the kernel as normalised S^-1 (identical occupation for all NGWFs)

MERMIN_MAXIT

Type:: Integer
Default:: 10
Unit:: None
Level:: Intermediate
Group:: MERMIN
Search:: MERMIN_MAXIT

Maxit Mermin cycle iterations

MERMIN_MU_SQ

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: MERMIN
Search:: MERMIN_MU_SQ

Use the quadratic approximation to calculate mu in the outer loop

MERMIN_ROUND_EVALS

Type:: Integer
Default:: -1
Unit:: None
Level:: Expert
Group:: MERMIN
Search:: MERMIN_ROUND_EVALS

Round MERMIN eigenvalues to N decimal figures

MERMIN_SMEARING_WIDTH

Type:: Physical
Default:: 0.003166811429
Unit:: hartree
Level:: Expert
Group:: MERMIN
Search:: MERMIN_SMEARING_WIDTH

Occupancy smearing width in MERMIN calculations

MERMIN_TEMP

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: MERMIN
Search:: MERMIN_TEMP

Use easy annealing during mermin

MERMIN_THRESHOLD_ORIG

Type:: Double-Precision
Default:: 1e-09
Unit:: None
Level:: Expert
Group:: MERMIN
Search:: MERMIN_THRESHOLD_ORIG

Threshold for the lnv loop when doing extrapolation

MG_CONTINUE_ON_ERROR

Type:: Boolean
Default:: Unknown
Unit:: None
Level:: Expert
Group:: MULTIGRID
Search:: MG_CONTINUE_ON_ERROR

If true, solutions DL_MG will not abort on errors

MG_DEFCO_FD_ORDER

Type:: Integer
Default:: 8
Unit:: None
Level:: Basic
Group:: MULTIGRID
Search:: MG_DEFCO_FD_ORDER

Order of finite differences to use in the high-order defect correction component of the multigrid solver.

Order of finite differences to use in the high-order defect correction component of the multigrid solver. MG_DEFCO_FD_ORDER must be positive and even

Note

Syntax:

MG_DEFCO_FD_ORDER [Integer]

Example:

MG_DEFCO_FD_ORDER  3

MG_GRANULARITY_POWER

Type:: Integer
Default:: 3
Unit:: None
Level:: Expert
Group:: MULTIGRID
Search:: MG_GRANULARITY_POWER

Power of 2 which gives multigrid granularity, i.e. granularity = 2**N where N is MG_GRANULARITY_POWER.

Power of 2 which gives multigrid granularity, i.e. granularity = 2**N where N is MG_GRANULARITY_POWER. MG_GRANULARITY_POWER must be > 0.

Note

Syntax:

MG_GRANULARITY_POWER [Integer]

Example:

MG_GRANULARITY_POWER 5

MG_MAX_ITERS_CG

Type:: Integer
Default:: 50
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_MAX_ITERS_CG

Maximum number of iterations for conjugate gradients in the multigrid solver.

MG_MAX_ITERS_DEFCO

Type:: Integer
Default:: 30
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_MAX_ITERS_DEFCO

Maximum number of iterations for the high-order defect correction procedure in the multigrid solver.

MG_MAX_ITERS_NEWTON

Type:: Integer
Default:: 30
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_MAX_ITERS_NEWTON

Maximum number of iterations for the Newton method in the multigrid solver.

MG_MAX_ITERS_VCYCLE

Type:: Integer
Default:: 200
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_MAX_ITERS_VCYCLE

Maximum number of multigrid V-cycle iterations.

MG_MAX_RES_RATIO

Type:: Double-Precision
Default:: 0.999
Unit:: None
Level:: Expert
Group:: MULTIGRID
Search:: MG_MAX_RES_RATIO

Residual ratio threshold for giving up on MG convergence: passed to DL_MG

MG_TOL_CG_RES_ABS

Type:: Double-Precision
Default:: 0.05
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_TOL_CG_RES_ABS

Absolute tolerance in norm of residual for defect correction procedure in multigrid solver for CG.

MG_TOL_CG_RES_REL

Type:: Double-Precision
Default:: 0.01
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_TOL_CG_RES_REL

Relative tolerance in norm of residual for defect correction procedure in multigrid solver for CG.

MG_TOL_MU_ABS

Type:: Double-Precision
Default:: 0.001
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_TOL_MU_ABS

Absolute tolerance for chemical potential in multigrid calculations in PBC with Boltzmann ions.

MG_TOL_MU_REL

Type:: Double-Precision
Default:: 0.001
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_TOL_MU_REL

Relative tolerance for chemical potential in multigrid calculations in PBC with Boltzmann ions.

MG_TOL_NEWTON_ABS

Type:: Double-Precision
Default:: 1e-05
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_TOL_NEWTON_ABS

Absolute tolerance for norm of residual in Newton method iterations in multigrid solver.

MG_TOL_NEWTON_REL

Type:: Double-Precision
Default:: 1e-08
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_TOL_NEWTON_REL

Relative tolerance for norm of residual in Newton method iterations in multigrid solver.

MG_TOL_POT_ABS

Type:: Double-Precision
Default:: 1e-06
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_TOL_POT_ABS

Absolute tolerance in norm of potential for defect correction procedure in multigrid solver.

MG_TOL_POT_REL

Type:: Double-Precision
Default:: 1e-06
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_TOL_POT_REL

Relative tolerance in norm of potential for defect correction procedure in multigrid solver.

MG_TOL_RES_ABS

Type:: Double-Precision
Default:: 0.05
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_TOL_RES_ABS

Absolute tolerance in norm of residual for defect correction procedure in multigrid solver.

MG_TOL_RES_REL

Type:: Double-Precision
Default:: 0.01
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_TOL_RES_REL

Relative tolerance in norm of residual for defect correction procedure in multigrid solver.

Relative tolerance in norm of residual for defect correction procedure in multigrid solver. MG_TOL_RES_REL must be >= 0.0.

Note

Syntax:

MG_TOL_RES_REL

Example:

MG_TOL_RES_REL 1.0e-1

MG_TOL_VCYC_ABS

Type:: Double-Precision
Default:: 1e-05
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_TOL_VCYC_ABS

Absolute tolerance for norm of residual in multigrid V-cycle iterations.

MG_TOL_VCYC_REL

Type:: Double-Precision
Default:: 1e-08
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_TOL_VCYC_REL

Relative tolerance for norm of residual in multigrid V-cycle iterations.

MG_USE_CG

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: MULTIGRID
Search:: MG_USE_CG

Implicit solvent: Use conjugate gradients in DL_MG.

MG_USE_ERROR_DAMPING

Type:: Boolean
Default:: Unknown
Unit:: None
Level:: Expert
Group:: MULTIGRID
Search:: MG_USE_ERROR_DAMPING

Should we use error damping in the high-order defect correction procedure of the multigrid solver?

MG_USE_FAS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: MULTIGRID
Search:: MG_USE_FAS

Should FAS be used for non-linear PB equation in the multigrid solver (instead of Newton method)?

MG_VCYC_SMOOTHER_ITER_POST

Type:: Integer
Default:: 1
Unit:: None
Level:: Expert
Group:: MULTIGRID
Search:: MG_VCYC_SMOOTHER_ITER_POST

V cycle smoother iterations post-smoothing: passed to DL_MG

MG_VCYC_SMOOTHER_ITER_PRE

Type:: Integer
Default:: 2
Unit:: None
Level:: Expert
Group:: MULTIGRID
Search:: MG_VCYC_SMOOTHER_ITER_PRE

V cycle smoother iterations pre-smoothing: passed to DL_MG

MINIT_LNV

Type:: Integer
Default:: 3
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: MINIT_LNV

Min number of LNV iterations

Specifies the minimum number of iterations for the density kernel optimization.

Note

Syntax:

MINIT_LNV [Integer]

Example:

MINIT_LNV 1

MIX_DKN_INIT_NUM

Type:: Integer
Default:: 0
Unit:: None
Level:: Expert
Group:: CONV
Search:: MIX_DKN_INIT_NUM

Number of steps before extrapolation of the desity kernel

Length of the initialization phase for the density kernel. Number of MD steps before the activation of the extrapolation/propagation scheme for building density kernel initial guesses.

Note

Syntax:

MIX_DKN_INIT_NUM [Integer]

Example:

MIX_DKN_INIT_NUM 2

MIX_DKN_INIT_TYPE

Type:: String
Default:: ‘NONE’
Unit:: None
Level:: Expert
Group:: CONV
Search:: MIX_DKN_INIT_TYPE

Type of initialization before MIX_DKN_TYPE

Specifies the mixing scheme used during the initialisation phase for the density kernel. NONE : During the initialization phase, the initial density kernel is built according to COREHAM_DENSKERN_GUESS block. REUSE : During the initialization phase, the density kernel from the last MD step is used as initial guess.

Note

Syntax:

MIX_DKN_INIT_TYPE [Text]

Example:

MIX_DKN_INIT_TYPE REUSE

MIX_DKN_NUM

Type:: Integer
Default:: 0
Unit:: None
Level:: Expert
Group:: CONV
Search:: MIX_DKN_NUM

Number of coefficients used to build new guess for dkn

Number of density kernels required by the density kernel mixing scheme in order to generate the new initial guesses for the density kernel SCF process. See MIX_DKN_TYPE for a description of the available mixing schemes. The default depends on MIX_DKN_TYPE .

Note

Syntax:

MIX_DKN_NUM [Integer]

Example:

MIX_DKN_NUM 2

MIX_DKN_RESET

Type:: Integer
Default:: 50
Unit:: None
Level:: Expert
Group:: CONV
Search:: MIX_DKN_RESET

Number of extrapolation steps between two resets of the density kernel

MIX_DKN_RESET specifies the number of MD steps to be performed before the generation of a new initial guess for the density kernel. See MIX_DKN_TYPE for more advanced mixing options.

Note

Syntax:

MIX_DKN_RESET [Integer]

Example:

MIX_DKN_RESET 100

MIX_DKN_TYPE

Type:: String
Default:: ‘NONE’
Unit:: None
Level:: Expert
Group:: CONV
Search:: MIX_DKN_TYPE

Type of mixing used to build new guess for dkn

Specifies the mixing scheme used to generate new initial guesses for the density kernel from the density kernels optimized at previous MD steps. NONE : No use of MD history, initial density kernel is built according to COREHAM_DENSKERN_GUESS parameter. REUSE : No kernel mixing. SCF density kernel at previous MD step is used as initial guess. LINEAR : One dimensional linear extrapolation from density kernel at two previous MD steps. MULTID : Multi-dimensional linear extrapolation from density kernel at previous MD steps. The dimension of the extrapolation space is determined by MIX_DKN_NUM . POLY : One-dimensional polynomial extrapolation from density kernel at previous steps. The degree of the extrapolation polynom is determined by MIX_DKN_NUM . PROJ : Projection of the previous SCF density kernel onto the set of extrapolated NGWFs. This option requires that MIX_NGWFS_TYPE is different than NONE. TENSOR : Correction of the previous SCF density kernel in order to preserve tensorial integrity. This option requires that MIX_NGWFS_TYPE is different than NONE. TRPROP : Time-reversible propagation of auxiliary density kernel. DISSIP : Dissipative propagation of auxiliary density kernel. The number of previous MD steps used for the derivation of the dissipative force is determined by MIX_DKN_NUM

Note

Syntax:

MIX_DKN_TYPE [Text]

Example:

MIX_DKN_TYPE REUSE

MIX_LOCAL_LENGTH

Type:: Physical
Default:: 10.0
Unit:: bohr
Level:: Expert
Group:: CONV
Search:: MIX_LOCAL_LENGTH

Max radius for local mixing of NGWFs

Specifies the localization length required by MIX_NGWFS_TYPE =3.

Note

Syntax:

MIX_LOCAL_LENGTH [Value] [Unit]

Example:

MIX_LOCAL_LENGTH 15.0 bohr

MIX_LOCAL_SMEAR

Type:: Physical
Default:: 5.0
Unit:: bohr
Level:: Expert
Group:: CONV
Search:: MIX_LOCAL_SMEAR

Radial smearing for local mixing of NGWFs

Allows to smear out the localization sphere used when MIX_NGWFS_TYPE =3.

Note

Syntax:

MIX_LOCAL_SMEAR [Value] [Unit]

Example:

mix_local_length 3.0 bohr

MIX_NGWFS_COEFF

Type:: Double-Precision
Default:: 0.1
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: MIX_NGWFS_COEFF

Mix the propagated NGWFs with the new NGWFs

MIX_NGWFS_INIT_NUM

Type:: Integer
Default:: 0
Unit:: None
Level:: Expert
Group:: CONV
Search:: MIX_NGWFS_INIT_NUM

Number of steps before extrapolation of the NGWFs

Length of the initialization phase for NGWFs. Number of MD steps before the activation of the extrapolation/propagation scheme for building density kernel initial guesses.

Note

Syntax:

MIX_NGWFS_INIT_NUM [Integer]

Example:

MIX_NGWFS_INIT_NUM 2

MIX_NGWFS_INIT_TYPE

Type:: String
Default:: ‘NONE’
Unit:: None
Level:: Expert
Group:: CONV
Search:: MIX_NGWFS_INIT_TYPE

Type of initialization before MIX_DKN_TYPE

Specifies the mixing scheme used during the initialisation phase for the NGWFs. NONE : During the initialization phase, initial NGWFs are built according to SPECIES_ATOMIC_SET block. REUSE : During the initialization phase, NGWFs from the last MD step are used as initial guess.

Note

Syntax:

MIX_NGWFS_INIT_TYPE [Text]

Example:

MIX_NGWFS_INIT_TYPE REUSE

MIX_NGWFS_NUM

Type:: Integer
Default:: 0
Unit:: None
Level:: Expert
Group:: CONV
Search:: MIX_NGWFS_NUM

Number of coefficients used to build new guess for NGWFS

Number of NGWFs sets required by the NGWFs mixing scheme in order to generate the new initial guesses for the NGWFs optimization process. See MIX_NGWFS_TYPE for a description of the available mixing schemes. Default depends on MIX_NGWFS_TYPE .

Note

Syntax:

MIX_NGWFS_NUM [Integer]

Example:

MIX_NGWFS_NUM 2

MIX_NGWFS_RESET

Type:: Integer
Default:: 50
Unit:: None
Level:: Expert
Group:: CONV
Search:: MIX_NGWFS_RESET

Number of extrapolation steps between two resets of the NGWFs

MIX_NGWFS_RESET specifies the number of MD steps to be performed before the generation of new initial guesses for the NGWFs. See MIX_NGWFS_TYPE for more advanced mixing options.

Note

Syntax:

MIX_NGWFS_RESET [Integer]

Example:

MIX_NGWFS_RESET 100

MIX_NGWFS_TYPE

Type:: String
Default:: ‘NONE’
Unit:: None
Level:: Expert
Group:: CONV
Search:: MIX_NGWFS_TYPE

Type of mixing used to build new guess for NGWFS

Specifies the mixing scheme used to generate new initial guesses for the NGWFs from the NGWFs optimized at previous MD steps. NONE : No use of MD history, initial NGWFs are built according to the SPECIES_ATOMIC_SET block. REUSE : No mixing of NGWFs. NGWFs from previous MD step are used as initial guess. LINEAR : One dimensional linear extrapolation from NGWFs at two previous MD steps. MULTID : Multi-dimensional linear extrapolation from NGWFs at previous MD steps. The dimension of the extrapolation space is determined by MIX_NGWFS_NUM . POLY : One-dimensional polynomial extrapolation from NGWFs at previous steps. The degree of the extrapolation polynom is determined by MIX_NGWFS_NUM . LOCAL : Generalized multi-dimensional linear extrapolation from NGWFs at previous steps. The dimension of the extrapolation space is determined by input parameter MIX_NGWFS_NUM . The localization radius is determine by input parameter MIX_LOCAL_LENGTH . Optionnally, the localization radius can be smeared out by using non-zero values for MIX_LOCAL_SMEAR . TRPROP : Time-reversible propagation of auxiliary NGWFs. DISSIP : Dissipative propagation of auxiliary NGWFs. The number of previous MD steps used for the derivation of the dissipative force is determined by MIX_NGWFS_NUM

Note

Syntax:

MIX_NGWFS_TYPE [Text]

Example:

MIX_NGWFS_TYPE REUSE

MM_REP_PARAMS

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: QMMM
Search:: MM_REP_PARAMS

Repulsive MM potential params of all MM species

MTS_ELEC_ENERGY_TOL

Type:: Physical
Default:: -0.001
Unit:: hartree
Level:: Intermediate
Group:: CONV
Search:: MTS_ELEC_ENERGY_TOL

Tolerance on total energy change during NGWF optimisation

MTS_ELEC_FORCE_TOL

Type:: Physical
Default:: -0.001
Unit:: ha/bohr
Level:: Intermediate
Group:: CONV
Search:: MTS_ELEC_FORCE_TOL

Tolerance on max force change during NGWF optimisation

MTS_LNV_THRESHOLD

Type:: Double-Precision
Default:: 5e-06
Unit:: None
Level:: Expert
Group:: MD
Search:: MTS_LNV_THRESHOLD

LNV convergence threshold for the mts correction

MTS_MAXIT_LNV

Type:: Integer
Default:: 5
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: MTS_MAXIT_LNV

Max number of LNV iterations

MTS_MAXIT_NGWF_CG

Type:: Integer
Default:: 50
Unit:: None
Level:: Intermediate
Group:: MD
Search:: MTS_MAXIT_NGWF_CG

Max number of conjugate gradients iterations

MTS_MAXIT_PEN

Type:: Integer
Default:: 3
Unit:: None
Level:: Intermediate
Group:: MD
Search:: MTS_MAXIT_PEN

Max number of penalty iterations

MTS_MINIT_LNV

Type:: Integer
Default:: 5
Unit:: None
Level:: Intermediate
Group:: MD
Search:: MTS_MINIT_LNV

Min number of LNV iterations

MTS_MIX_INC

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: CONV
Search:: MTS_MIX_INC

Include the mts correction step in the NGWFs and dkn mixing scheme

MTS_NGWF_MAX_GRAD

Type:: Double-Precision
Default:: -2e-05
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: MTS_NGWF_MAX_GRAD

Maximum permissible value of NGWF Gradient for convergence

MTS_NGWF_THRESHOLD

Type:: Double-Precision
Default:: 0.0005
Unit:: None
Level:: Expert
Group:: MD
Search:: MTS_NGWF_THRESHOLD

NGWF convergence threshold for the mts correction

MTS_NSTEP

Type:: Integer
Default:: 1
Unit:: None
Level:: Expert
Group:: MD
Search:: MTS_NSTEP

Number of time steps in the multiple time-step scheme

MTS_XI

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: MD
Search:: MTS_XI

Internal thermostat in the multiple time-step scheme

MULTIGRID_BC

Type:: String
Default:: ‘’
Unit:: None
Level:: Intermediate
Group:: BC
Search:: MULTIGRID_BC

3 character string defining BCs for multigrid solver along each lattice vector. ‘O’ for open, ‘P’ for periodic, ‘Z’ for zero (i.e. open, but with the potential assumed to be zero on cell boundaries).

MULT_NGWF_BY_PHASE

Type:: Double-Precision
Default:: 0.0
Unit:: None
Level:: Expert
Group:: None
Search:: MULT_NGWF_BY_PHASE

Phase theta added to initial complex NGWFs

MULT_NGWF_BY_RANDOM_PHASE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: MULT_NGWF_BY_RANDOM_PHASE

If true, random phase in [0,2PI] is added to initial complex NGWFs

MW_TOTAL_FORCE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: GENERAL
Search:: MW_TOTAL_FORCE

Subtract mass-weighted average force to ensure Newton’s 3rd law holds

NBO_AOPNAO_SCHEME

Type:: String
Default:: ‘ORIGINAL’
Unit:: None
Level:: Expert
Group:: NBO
Search:: NBO_AOPNAO_SCHEME

AO to PNAO scheme to use in generating NAOs (for testing purposes).

Thee AO to PNAO scheme to use. Affects the lm-averaging and diagonalisation steps in the initial AO to PNAO, NRB lm-averaging, and rediagonalisation transformations. For testing purposes only - so far none of the other schemes apart from ORIGINAL works. Possbile values are: ORIGINAL - default, with lm-averaging DIAGONALIZATION - Diagonalises entire atom-centred sub-block without lm-averaging or splitting between different angular channels. NONE - Skips all rediagonalisation transformations.

Note

Syntax:

NBO_AOPNAO_SCHEME [Text]

Example:

NBO_AOPNAO_SCHEME DIAGONALIZATION

NBO_INIT_LCLOWDIN

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: NBO
Search:: NBO_INIT_LCLOWDIN

Performs atom-centered Lowdin symmetric orthogonalization in generating the NAOs.

Performs atom-local Lowdin orthogonalisation on NGWFs as the first step before constructing NAOs.

Note

Syntax:

NBO_INIT_LCLOWDIN [Logical]

Example:

NBO_INIT_LCLOWDIN T

NBO_LIST_PLOTNBO

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: NBO
Search:: NBO_LIST_PLOTNBO

List of NBOs to be plotted according to GENNBO output indices.

The list of NBO_PLOT_ORBTYPE orbitals to be plotted, identified by their indices as in the gennbo output. Specify each index on a new line.

Note

Syntax:

%BLOCK NBO_LIST_PLOTNBO
GENNBO_orbital_index1
GENNBO_orbital_index2
...
GENNBO_orbital_indexN
%ENDBLOCK NBO_LIST_PLOTNBO

Example:

GENNBO output indices specified on separate lines:

%BLOCK NBO_LIST_PLOTNBO

 8

 10

%ENDBLOCK NBO_LIST_PLOTNBO

NBO_PLOT_ORBTYPE

Type:: String
Default:: ‘’
Unit:: None
Level:: Intermediate
Group:: NBO
Search:: NBO_PLOT_ORBTYPE

Type of GENNBO-generated orbital to plot.

The type of gennbo-generated orbitals to read and plot. Possible values and their associated gennbo transformation files must be present, as follows: NAO - seedname_nao.33 NHO - seedname_nao.35 NBO - seedname_nao.37 NLMO - seedname_nao.39 ; NLMO is only defined for the full system i.e. partitioned FILE.47 will give meaningless NLMOs. Except for NLMO, adding a “P” prefix e.g. “PNAO” to the value of NBO_PLOT_ORBTYPE causes the non-orthogonalised PNAOs to be used in plotting instead of NAOs. PNAOs are of the normal type, i.e. when RPNAO = F in gennbo (default).

Note

Syntax:

NBO_PLOT_ORBTYPE [Text]

Example:

NBO_PLOT_ORBTYPE NAO

NBO_PNAO_ANALYSIS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: NBO
Search:: NBO_PNAO_ANALYSIS

S/P/D/F CHARACTER ANALYSIS ON PNAO.

Perform s/p/d/f analysis on the PNAOs (analogous to NGWF_ANALYSIS ).

Note

Syntax:

NBO_PNAO_ANALYSIS [Logical]

Example:

NBO_PNAO_ANALYSIS T

NBO_SCALE_DM

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: NBO
Search:: NBO_SCALE_DM

Scales density matrix in the FILE.47 output to achieve charge integrality (Required for proper GENNBO functionality).

Scales partial density matrix output to seedname_nao_nbo.47 in order to achieve charge integrality.

Note

Syntax:

NBO_SCALE_DM [Logical]

Example:

NBO_SCALE_DM F

NBO_SCALE_SPIN

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: NBO
Search:: NBO_SCALE_SPIN

Whether or not partial density matrices for different spins are scaled independently

Scales alpha and beta spins independently to integral charge when partial matrices are printed and NBO_SCALE_DM = T. Inevitably means spin density values from gennbo are invalid and one should calculate them manually from the NPA populations.

Note

Syntax:

NBO_SCALE_SPIN [Logical]

Example:

NBO_SCALE_SPIN F

NBO_SPECIES_NGWFLABEL

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: NBO
Search:: NBO_SPECIES_NGWFLABEL

User-specified NGWF (false) lm-label and NMB/NRBs for GENNBO

Optional user-defined (false) lm-label for NGWFs according to gennbo convention. “N” suffix denotes NMB orbital. If “SOLVE” orbitals are used, this block should be present, as “AUTO” initialisation assumes orbitals were also initialised as “AUTO”.

Note

Syntax:

%BLOCK NBO_SPECIES_NGWFLABEL
sub_region_atoms_1 "lm-label1"
sub_region_atoms_2 "lm-label2"
...
sub_region_atoms_N "lm-labelN"
%ENDBLOCK NBO_SPECIES_NGWFLABEL

Example:

Species not specified will default to AUTO:

%BLOCK NBO_SPECIES_NGWFLABEL

 C1 "1N 151N 152N 153N"

 H1 "AUTO"

%ENDBLOCK NBO_SPECIES_NGWFLABEL

NBO_WRITE_DIPOLE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: NBO_WRITE_DIPOLE

Writes dipole matrix to FILE.47

Computes and writes dipole matrix to FILE.47

Note

Syntax:

NBO_WRITE_DIPOLE [Logical]

Example:

NBO_WRITE_DIPOLE T

NBO_WRITE_LCLOWDIN

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: NBO
Search:: NBO_WRITE_LCLOWDIN

Write a GENNBO FILE.47 containing all the atoms in the atom-centered Lowdin basis to satisfy the strict lm-orthogonality requirement in GENNBO

Writes full matrices (all atoms) in the atom-local Lowdin-orthogonalized basis to FILE.47 (For reference/testing/comparison purposes). Output will be seedname_lclowdin_nbo.47

Note

Syntax:

NBO_WRITE_LCLOWDIN [Logical]

Example:

NBO_WRITE_LCLOWDIN T

NBO_WRITE_NPACOMP

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: NBO
Search:: NBO_WRITE_NPACOMP

Writes individual NAO population into the standard output.

Writes NAO charges for all orbitals to standard output.

Note

Syntax:

NBO_WRITE_NPACOMP [Logical]

Example:

NBO_WRITE_NPACOMP T

NBO_WRITE_SPECIES

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: NBO
Search:: NBO_WRITE_SPECIES

List of atoms to be included in the output to GENNBO FILE.47

Block of lists of species to be included in the partial matrix output of seedname_nao_nbo.47. If not present all atoms will be included.

Note

Syntax:

%BLOCK NBO_WRITE_SPECIES
sub_region_atoms_1
sub_region_atoms_2
...
sub_region_atoms_N
%ENDBLOCK NBO_WRITE_SPECIES

Example:

If specified will default to AUTO:

%BLOCK NBO_WRITE_SPECIES

 C1

 H1

%ENDBLOCK NBO_WRITE_SPECIES

NEB_CI_DELAY

Type:: Integer
Default:: -2
Unit:: None
Level:: Intermediate
Group:: TS
Search:: NEB_CI_DELAY

Number of NEB chain LBFGS steps before climging image kicks in. Negative number for no climbing image (default).

Defines the number of BFGS steps the chain should take before enabling a climbing image. Negative numbers disable the climbing image entirely.

Note

Syntax:

NEB_CI_DELAY [Integer]

Example:

NEB_CI_DELAY 5

NEB_CONTINUATION

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: TS
Search:: NEB_CONTINUATION

Continue NEB run from .neb_cont files

Continue NEB run from .neb_cont files.

Note

Example:

NEB_CONTINUATION T

NEB_CONVERGE_ALL

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: TS
Search:: NEB_CONVERGE_ALL

Use energy and displacement convergence criteria for NEB as well as forces.

NEB_GLBFGS_HISTORY_SIZE

Type:: Integer
Default:: 10
Unit:: None
Level:: Expert
Group:: TS
Search:: NEB_GLBFGS_HISTORY_SIZE

History size of GLBFGS for NEB.

NEB_MAX_ITER

Type:: Integer
Default:: -1
Unit:: None
Level:: Intermediate
Group:: TS
Search:: NEB_MAX_ITER

Maximum number of NEB iterations.

NEB_PRINT_SUMMARY

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: TS
Search:: NEB_PRINT_SUMMARY

Flag to print NEB pathway and convergence information to stdout

If True, ONETEP will print NEB convergence information as well as a summary of the reduced reaction coordinate and relative energy of each bead after each NEB step to the original stdout.

Note

Syntax:

NEB_PRINT_SUMMARY [Boolean]

Example:

NEB_PRINT_SUMMARY F

NEB_READ_XYZ

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: TS
Search:: NEB_READ_XYZ

Read XYZ file for each image.

NEB_SPRING_CONSTANT

Type:: Physical
Default:: 0.02
Unit:: ha/bohr**2
Level:: Intermediate
Group:: TS
Search:: NEB_SPRING_CONSTANT

Spring constant for the NEB chain.

NEB_UPDATE_METHOD

Type:: String
Default:: ‘GLBFGS’
Unit:: None
Level:: Intermediate
Group:: TS
Search:: NEB_UPDATE_METHOD

Update method for NEB. Currently supported: FIRE (default), GLBFGS.

NGWFS_INIT_RECIP

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: NGWFS_INIT_RECIP

request NGWFs initialised in reciprocal space

NGWFS_SPIN_POLARISED

Type:: Boolean
Default:: Unknown
Unit:: None
Level:: Basic
Group:: SPIN
Search:: NGWFS_SPIN_POLARISED

Switch for spin polarized NGWFs

NGWFS_SPIN_POLARIZED

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: SPIN
Search:: NGWFS_SPIN_POLARIZED

Switch for spin polarized NGWFs

Specifies that in the event that a spin-polarized calculation is being performed, the NGWFs themselves (as opposed to just the kernel and hamiltonian matrices) will be treated as having separate components for up and down spins.

Note

Syntax:

NGWFS_SPIN_POLARIZED [Logical]

Example:

NGWFS_SPIN_POLARIZED T

NGWF_ANALYSIS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: NGWF_ANALYSIS

Perform NGWF analysis

NGWF_CG_MAX_STEP

Type:: Double-Precision
Default:: -8.0
Unit:: None
Level:: Expert
Group:: CONV
Search:: NGWF_CG_MAX_STEP

Maximum length of trial step for NGWF optimisation line search

Maximum length of trial step for NGWF optimisation line search. If NGWFS_CG_MAX_STEP is set to be negative, then NGWFS_CG_MAX_STEP = -NGWFS_CG_MAX_STEP * ( CUTOFF_ENERGY / 22.04959837). For positive values, it is left unchanged.

Note

Syntax:

NGWF_CG_MAX_STEP [Value]

Example:

NGWF_CG_MAX_STEP 10.0

NGWF_CG_ROTATE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: NGWF_CG_ROTATE

Rotate density kernel during NGWF optimization

Rotate the density kernel to the new NGWF representation after CG update. In EDFT calculations, it also rotates the eigenvectors.

Note

Syntax:

NGWF_CG_ROTATE [Logical]

Example:

NGWF_CG_ROTATE T

NGWF_CG_TYPE

Type:: String
Default:: ‘NGWF_FLETCHER’
Unit:: None
Level:: Expert
Group:: CONV
Search:: NGWF_CG_TYPE

Type of CG coefficient for NGWF optimisation NGWF_POLAK = Polak-Ribbiere formula; NGWF_FLETCHER = Fletcher-Reeves formula; NGWF_LBFGS = limited-memory BFGS with a trust-region step.

Specifies the variant of the conjugate gradients algorithm used for the optimization of the NGWFs, currently either NGWF_FLETCHER for Fletcher-Reeves or NGWF_POLAK for Polak-Ribiere.

Note

Syntax:

NGWF_CG_TYPE [Text]

Example:

NGWF_CG_TYPE NGWF_POLAK

NGWF_HALO

Type:: Physical
Default:: -1.0
Unit:: bohr
Level:: Expert
Group:: BASIS
Search:: NGWF_HALO

Halo extension to NGWF radii

Specifies a halo size for the NGWFs to include matrix elements between NGWFs which do not directly overlap. In atomic units (a0). A negative value indicates that no halo should be used.

Note

Syntax:

NGWF_HALO [Real]

Example:

NGWF_HALO 1.0

NGWF_MAX_GRAD

Type:: Double-Precision
Default:: -2e-05
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: NGWF_MAX_GRAD

Maximum permissible value of NGWF Gradient for convergence

Specifies the convergence threshold for the maximum value of the NGWF gradient at any psinc grid point. Ignored if negative.

Note

Syntax:

NGWF_MAX_GRAD [Real]

Example:

NGWF_MAX_GRAD 1.0e-4

NGWF_THRESHOLD_ORIG

Type:: Double-Precision
Default:: 2e-06
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: NGWF_THRESHOLD_ORIG

NGWF convergence threshold

Specifies the convergence threshold for the RMS gradient of the NGWFs.

Note

Syntax:

NGWF_THRESHOLD_ORIG [Real]

Example:

NGWF_THRESHOLD_ORIG 1.0e-5

NLPP_FOR_EXCHANGE

Type:: Boolean
Default:: None
Unit:: None
Level:: Expert
Group:: HFX
Search:: NLPP_FOR_EXCHANGE

Give exchange matrix same sparsity as non-local pseudopotential matrix

NNHO

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: BASIS
Search:: NNHO

Initialise NGWFs to nonorthogonal natural hybrid orbitals

Generate non-orthogonal natural hybrid orbitals from the NGWFs. See Fosteret al.,J. Am. Chem. Soc.102, 7211 (1980) for more details.

Note

Syntax:

NNHO [Logical]

Example:

NNHO T

NONSC_FORCES

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: None
Group:: None
Search:: NONSC_FORCES

Include non self-consistent forces due to NGWF optimisation

Calculates the residual non self-consistent forces due to the NGWF gradient.

Note

Syntax:

NONSC_FORCES [Logical]

Example:

NONSC_FORCES true

NUM_ACC_QUEUES

Type:: Integer
Default:: 2
Unit:: None
Level:: Expert
Group:: THREADS
Search:: NUM_ACC_QUEUES

Number of OpenACC queues / CUDA streams for the GPU

NUM_EIGENVALUES

Type:: Integer
Default:: 10
Unit:: None
Level:: Intermediate
Group:: None
Search:: NUM_EIGENVALUES

Number of energy and occupancy eigenvalues to print below and above the Fermi level

Specifies the number of canonical orbital eigenvalues above and below the Fermi level to print when properties are required.

Note

Syntax:

NUM_EIGENVALUES [Integer]

Example:

NUM_EIGENVALUES 5

NUM_IMAGES

Type:: Integer
Default:: 1
Unit:: None
Level:: Intermediate
Group:: None
Search:: NUM_IMAGES

Control the number of ONETEP images

Defines the number of ONETEP instances that should run in parallel in the simulation and enables image-parallel mode. ONETEP must be run with MPI and the number of MPI processes must be divisible by the number of ONETEP images unless advanced specification is used. (see: image_sizes) In NEB, this is also the number of beads in the chain.

Note

Syntax:

NUM_IMAGES [Integer]

Example:

NUM_IMAGES 5

NUM_KPARS

Type:: Integer
Default:: 1
Unit:: None
Level:: Intermediate
Group:: None
Search:: NUM_KPARS

Control the number of ONETEP kpars

OCC_MIX

Type:: Double-Precision
Default:: 0.25
Unit:: None
Level:: Expert
Group:: CONV
Search:: OCC_MIX

Mix fraction of occupancy preconditioned NGWF cov grad

Specifies the fraction of the NGWF gradient to which occupancy preconditioning is applied.

Note

Syntax:

OCC_MIX [Real]

Example:

OCC_MIX 1.0 ; fully preconditioned gradient

ODD_PSINC_GRID

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: ODD_PSINC_GRID

Force odd number of points in simcell psinc grid

Forces the simulation cell psinc grid to contain an odd number of points in each direction.

Note

Syntax:

ODD_PSINC_GRID [Logical]

Example:

odd_osinc_grid T

OLD_LNV

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: CONV
Search:: OLD_LNV

Use LNV algorithm backwards compatible pre Dec 2004

Enables backwards compatibility with legacy code.

Note

Syntax:

OLD_LNV [Logical]

Example:

OLD_LNV T

OPENBC_HARTREE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: None
Search:: OPENBC_HARTREE

Force open BCs in Hartree potential

Forces open boundary conditions in the calculation of the Hartree energy. These are automatically used whenever smeared ions ( IS_SMEARED_ION_REP ) are in use. This keyword can be used to force them in other (extremely rare) situations. It cannot be used to force them off.

Note

Syntax:

OPENBC_HARTREE [Logical]

Example:

OPENBC_HARTREE T

OPENBC_ION_ION

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: None
Search:: OPENBC_ION_ION

Force open BCs in ion-ion energy

Forces open boundary conditions in the calculation of the ion-ion energy. These are automatically used whenever Martyna-Tuckerman ( PBC_CORRECTION_CUTOFF ), cutoff Coulomb ( COULOMB_CUTOFF_TYPE ) or smeared ions ( IS_SMEARED_ION_REP ) are in use. This keyword can be used to force them in other (extremely rare) situations. It cannot be used to force them off.

Note

Syntax:

OPENBC_ION ION [Logical]

Example:

OPENBC_ION_ION T

OPENBC_PSPOT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: PSEUDO
Search:: OPENBC_PSPOT

Force open BCs in local pseudopotential

Forces open boundary conditions in the calculation of the local pseudopotential energy. These are automatically used whenever smeared ions ( IS_SMEARED_ION_REP ) are in use. This keyword can be used to force them in other (extremely rare) situations. It cannot be used to force them off.

Note

Syntax:

OPENBC_PSPOT [Logical]

Example:

OPENBC_PSPOT T

OPENBC_PSPOT_FINETUNE_ALPHA

Type:: Double-Precision
Default:: 0.3
Unit:: None
Level:: Expert
Group:: PSEUDO
Search:: OPENBC_PSPOT_FINETUNE_ALPHA

Open BCs in local pseudo, alpha parameter

Sets the value of a numerical parameter (alpha) used in the calculation of the local pseudopotential in open boundary conditions. This parameter controls the transition between the short-range and long-range parts of the pseudopotential. Its impact on the total energy is negligible, provided it stays within reasonable bounds. Units of 1/bohr are implicitly assumed. This keyword is only relevant for calculations with open boundary conditions.

Note

Syntax:

OPENBC_PSPOT_FINETUNE_ALPHA [Value]

Example:

OPENBC_PSPOT_FINETUNE_ALPHA 0.5

OPENBC_PSPOT_FINETUNE_F

Type:: Integer
Default:: -1
Unit:: None
Level:: Expert
Group:: PSEUDO
Search:: OPENBC_PSPOT_FINETUNE_F

Open BCs in local pseudo, fineness parameter

Sets the value of a unitless numerical parameter (grid fineness factor, f ) used in the calculation of the local pseudopotential in open boundary conditions. This parameter controls the fineness of the reciprocal space radial grid used in the calculation. Its impact on the total energy is negligible, provided it stays within reasonable bounds. The default value of -1 causes f to be determined automatically – this will generate a ‘safe’ value, making the grid as fine as necessary to have at least 50 sample g-points in any period of sin(gx) for the largest x in use in the calculation (the diagonal of the simulation cell). Thus, the automatically generated value depends on the cell size. Increasing this value makes little sense. Decreasing this value allows calculations to start faster, but decreases accuracy. This keyword is only relevant for calculations with open boundary conditions.

Note

Syntax:

OPENBC_PSPOT_FINETUNE_F [INTEGER]

Example:

OPENBC_PSPOT_FINETUNE_F 6

OPENBC_PSPOT_FINETUNE_NPTSX

Type:: Integer
Default:: 100000
Unit:: None
Level:: Expert
Group:: PSEUDO
Search:: OPENBC_PSPOT_FINETUNE_NPTSX

Open BCs in local pseudo, npts_x parameter

Sets the value of a unitless numerical parameter npts_x used in the calculation of the local pseudopotential in open boundary conditions. This parameter controls the number of points in the radial real-space grid on which the local pseudopotential is evaluated before interpolation to the 3D grid takes place. Increasing this value will offer marginal increase in accuracy at the expense of calculation wall time. This keyword is only relevant for calculations with open boundary conditions.

Note

Syntax:

OPENBC_PSPOT_FINETUNE_NPTS_X [INTEGER]

Example:

OPENBC_PSPOT_FINETUNE_NPTS_X 500000

OUTPUT_DETAIL

Type:: String
Default:: ‘NORMAL’
Unit:: None
Level:: Basic
Group:: IO
Search:: OUTPUT_DETAIL

Level of output detail BRIEF, NORMAL or VERBOSE

Specifies the level of detail in ONETEP’s output: either BRIEF , NORMAL or VERBOSE .

Note

Syntax:

OUTPUT_DETAIL [Text]

Example:

OUTPUT_DETAIL VERBOSE

OVLP_FOR_NONLOCAL

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: OVLP_FOR_NONLOCAL

Overlap sparsity for nonlocal

Forces the nonlocal pseudopotential matrix and hence the Hamiltonian to have the sparsity pattern of the overlap matrix.

Note

Syntax:

OVLP_FOR_NONLOCAL [Logical]

Example:

OVLP_FOR_NONLOCAL T

PADDED_LATTICE_ABC

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: CELLDATA
Search:: PADDED_LATTICE_ABC

The simulation cell lattice vectors for the padded cell

PADDED_LATTICE_CART

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: None
Search:: PADDED_LATTICE_CART

The simulation cell lattice vectors for the padded cell

Cutoff Coulomb only. Specifies the padded lattice vectors a1 , a2 and a3 for the ‘padded’ simulation cell as Cartesian coordinates. By default, these will be interpreted as being in atomic units (a0), but they will be interpreted as being Angstroms if “ang” is on the first line of the block.

Note

Syntax:

%BLOCK PADDED_LATTICE_CART
a1x a1y a1z
a2x a2y a2z
a3x a3y a3z
%ENDBLOCK PADDED_LATTICE_CART

Example:

%BLOCK PADDED_LATTICE_CART
 100.00000   0.00000    0.00000 ; cubic unit cell
   0.00000 100.00000    0.00000 ; side length 100 bohr
   0.00000   0.000000 100.00000 ;
%ENDBLOCK PADDED_LATTICE_CART

PARALLEL_SCHEME

Type:: String
Default:: ‘NONE’
Unit:: None
Level:: Intermediate
Group:: None
Search:: PARALLEL_SCHEME

Types of parallel strategies that can be used in subsystem calculations

PAW

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: PAW
Search:: PAW

Uses a PAW construction to find correct core densities/wavefunctions

Activates the Projector Augmented Wave Formalism: PAW potentials must then be supplied in the species_pot block.

Note

Syntax:

PAW [Logical]

Example:

PAW : T

PAW_OUTPUT_DETAIL

Type:: String
Default:: ‘DEFAULT’
Unit:: None
Level:: Basic
Group:: PAW
Search:: PAW_OUTPUT_DETAIL

Level of output detail for PAW: BRIEF, NORMAL or VERBOSE

PBC_CORRECTION_CUTOFF

Type:: Physical
Default:: 0.0
Unit:: bohr
Level:: Expert
Group:: None
Search:: PBC_CORRECTION_CUTOFF

alpha*L cutoff parameter for Martyna-Tuckerman PBC correction

Turns on the Martyna-Tuckerman correction to the effects of periodic boundary conditions (PBCs), specifies the dimensionless cutoff parameter. A value of 7.0 is recommended by the authors in Martyna GJ and Tuckerman ME, J. Chem. Phys. 110, 2810 (1999), DOI:10.1063/1.477923 .

Note

Syntax:

PBC_CORRECTION_CUTOFF [Value] [Unit]

Example:

PBC_CORRECTION_CUTOFF 7.0 bohr

PDOS_CONSTRUCT_BASIS

Type:: Boolean
Default:: Unknown
Unit:: None
Level:: Expert
Group:: None
Search:: PDOS_CONSTRUCT_BASIS

Compute PDOS using a SW fit to NGWFs

PDOS_D_BAND_THRESHOLD

Type:: Physical
Default:: -0.5512
Unit:: hartree
Level:: Intermediate
Group:: None
Search:: PDOS_D_BAND_THRESHOLD

The minimum energy from which the d band centre is calculated

PDOS_LCAO_OPTIMIZE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: PDOS_LCAO_OPTIMIZE

Compute PDOS by solving Kohn-Sham equations with an LCAO basis

PDOS_LOWDIN

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: None
Search:: PDOS_LOWDIN

Compute PDOS by taking the Lowdin factorization of the SW overlap

PDOS_MAX_L

Type:: Integer
Default:: -1
Unit:: None
Level:: Basic
Group:: None
Search:: PDOS_MAX_L

The maximum azimuthal angular momentum channel to project on to in a pDOS calculation

PDOS_MAX_N

Type:: Integer
Default:: -1
Unit:: None
Level:: Expert
Group:: None
Search:: PDOS_MAX_N

The maximum number of Bessels to use in SW expansion in a pDOS calc

PDOS_OPTADOS_OUTPUT

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Basic
Group:: None
Search:: PDOS_OPTADOS_OUTPUT

Output angular momentum projected density of states weights for input into OptaDOS

PDOS_ORTH_ATOM_BLOCKS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: PDOS_ORTH_ATOM_BLOCKS

Orthogonalize the LCAOs on same centres in PDOS

PDOS_OUTPUT_BASIS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: PDOS_OUTPUT_BASIS

Write the pDOS SW basis to disk in tightbox_ngwf format

PDOS_OUTPUT_SWOPT_KERNHAM

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: PDOS_OUTPUT_SWOPT_KERNHAM

Write the kernel / Hamiltonian in a SW optimized pDOS

PDOS_PSEUDOATOMIC

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Intermediate
Group:: None
Search:: PDOS_PSEUDOATOMIC

Use pseudoatomic functions as the PDOS AM resolved basis

PDOS_REDUCE_SWS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: PDOS_REDUCE_SWS

Reduce bessel functions in pDOS before projection

PDOS_SUM_MAG

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: None
Search:: PDOS_SUM_MAG

Sum over magnetic quantum number in PDOS (true by default)

PEN_PARAM

Type:: Double-Precision
Default:: 4.0
Unit:: None
Level:: Intermediate
Group:: CONV
Search:: PEN_PARAM

Penalty functional parameter

Specifies the energy parameter in hartrees for the penalty-functional algorithm [ Hayneset al.,Phys. Rev. B.59, 12173 (1999) ] used to refine the density kernel intialization before the main optimization begins.

Note

Syntax:

PEN_PARAM [Real]

Example:

PEN_PARAM 5.0

PERMIT_UNUSUAL_NGWF_COUNT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: PERMIT_UNUSUAL_NGWF_COUNT

Allows continuing the calc with suspect number of NGWFs.

PHONON_ANIMATE_LIST

Type:: Block
Default:: None
Unit:: None
Level:: Expert
Group:: None
Search:: PHONON_ANIMATE_LIST

List of phonon modes to write as xyz animations

List of Gamma-point modes (where 1 is the lowest) for which to write xyz animation files.

Note

Syntax:

%BLOCK PHONON_ANIMATE_LIST
mode_1
mode_2
...
mode_N
%ENDBLOCK PHONON_ANIMATE_LIST

Example:

%BLOCK PHONON_ANIMATE_LIST

2

6

33

34

%ENDBLOCK PHONON_ANIMATE_LIST

PHONON_ANIMATE_SCALE

Type:: Double-Precision
Default:: 1.0
Unit:: None
Level:: Expert
Group:: None
Search:: PHONON_ANIMATE_SCALE

Scaling factor for phonon mode animations

Relative scale of the amplitude of the vibration in the xyz animation.

Note

Syntax:

PHONON_ANIMATE_SCALE [Real]

Example:

PHONON_ANIMATE_SCALE 2.0

PHONON_DELTAT

Type:: Physical
Default:: 1.5e-05
Unit:: hartree
Level:: Basic
Group:: None
Search:: PHONON_DELTAT

Temperature step for computation of vibrational thermodynamic quantities

Temperature step for the computation of thermodynamic quantities.

Note

Syntax:

PHONON_DELTAT [Value] [Unit]

Example:

PHONON_DELTAT 0.5E-5 Ha

PHONON_DISP_LIST

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: None
Search:: PHONON_DISP_LIST

List of displacements to perform for phonon calculation

List of force constant calculations to perform for Stage 2 in phonon calculations (i.e. in the case of phonon_farming_task 2 or 0). Note that the total number of force constant calculations is given in the main output file in the line ‘Number of force constants’; this will be less than or equal to 3N. The numbers listed in the PHONON_DISP_LIST block should go from 1 to this number; they can only be equated to the label ‘i’ if all 3N force constants are calculated. If unspecified, all displacements are performed.

Note

Syntax:

%BLOCK PHONON_DISP_LIST
i_1
i_2
...
i_M (M smaller than/ equal to 3N)
%ENDBLOCK PHONON_DISP_LIST

Example:

%BLOCK PHONON_DISP_LIST

1

3

5

%ENDBLOCK PHONON_DISP_LIST

PHONON_DOS

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: None
Search:: PHONON_DOS

Calculate phonon DOS from MP grid and write to file

Calculate the phonon DOS and write to file.

Note

Syntax:

PHONON_DOS [Logical]

Example:

PHONON_DOS F

PHONON_DOS_DELTA

Type:: Double-Precision
Default:: 10.0
Unit:: None
Level:: Expert
Group:: None
Search:: PHONON_DOS_DELTA

Frequency step (in cm^-1) for phonon DOS calculation

Frequency step for the phonon DOS calculation (in 1/cm).

Note

Syntax:

PHONON_DOS_DELTA [Real]

Example:

PHONON_DOS_DELTA 5.0

PHONON_DOS_MAX

Type:: Double-Precision
Default:: 1000.0
Unit:: None
Level:: Expert
Group:: None
Search:: PHONON_DOS_MAX

Upper bound of frequency range (in cm^-1) for phonon DOS calculation

Upper bound of the phonon DOS range (in 1/cm).

Note

Syntax:

PHONON_DOS_MAX [Real]

Example:

PHONON_DOS_MAX 1500.0

PHONON_DOS_MIN

Type:: Double-Precision
Default:: 0.0
Unit:: None
Level:: Expert
Group:: None
Search:: PHONON_DOS_MIN

Lower bound of frequency range (in cm^-1) for phonon DOS calculation

Lower bound of the phonon DOS range (in 1/cm).

Note

Syntax:

PHONON_DOS_MIN [Real]

Example:

PHONON_DOS_MIN 2.0

PHONON_ENERGY_CHECK

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: PHONON_ENERGY_CHECK

Check total energy of system doesn’t decrease upon ionic displacement

Perform a sanity check that the total energy does not decrease upon ionic displacement.

Note

Syntax:

PHONON_ENERGY_CHECK [Logical]

Example:

PHONON_ENERGY_CHECK T

PHONON_EXCEPTION_LIST

Type:: Block
Default:: None
Unit:: None
Level:: Expert
Group:: None
Search:: PHONON_EXCEPTION_LIST

List of ionic degrees of freedom with modified properties

This is a block in which the user can list specific ion-coordinate pairs with options differing from the global defaults defined by PHONON_VIB_FREE , PHONON_SAMPLING , and PHONON_FINITE_DISP .

Note

Syntax:

%BLOCK PHONON_EXCEPTION_LIST
ion1 direction1 displacement_switch1 phonon_sampling1 factor_phonon_finite_disp1
ion2 direction2 displacement_switch2 phonon_sampling2 factor_phonon_finite_disp2
...
ionN directionN displacement_switchN phonon_samplingN factor_phonon_finite_dispN
%ENDBLOCK PHONON_EXCEPTION_LIST

Example:

In this example, we are overwriting the default
PHONON_VIB_FREE
,
PHONON_SAMPLING
, and
PHONON_FINITE_DISP

 as such: the displacement of ion 10 in the z-direction (3) is switched
on (1), with a value of phonon_sampling of 2, and a value of
phonon_finite_disp of 0.9 times the global value; displacement of ion 15
 in the x-direction (1) is switched off (0), with the last two
parameters not being read; displacement of ion 36 in the y-direction (2)
 is switched off (0), with the last two parameters not being read.



%BLOCK PHONON_EXCEPTION_LIST

10 3 1 2 0.9

15 1 0 1 1.0

36 2 0 1 1.0

%ENDBLOCK PHONON_EXCEPTION_LIST

PHONON_FARMING_TASK

Type:: Integer
Default:: 0
Unit:: None
Level:: Intermediate
Group:: None
Search:: PHONON_FARMING_TASK

Operation to perform for phonon calc (for task farming or post-proc. of dynamical matrix)

The most efficient way of performing a phonon calculation is by task farming, as the full force constants matrix is built up from many perturbed-structure calculations, each of which is completely independent. This can be done with the following steps: Run PHONON_FARMING_TASK 1 as a single job: this is essentially a standard single-point energy-and-force ONETEP calculation. Find the line in the main output file which gives the number of force constants needed for the phonon calculation you have specified (this will be between 1 and 3N) Divide the total number of force constants that need to be calculated between the desired number of jobs. Prepare the ONETEP input file for each job specifying PHONON_FARMING_TASK 2 and a subset of the force constant calculations in the PHONON_DISP_LIST block. Make sure every job has access to the files filename.dkn and filename.tightbox_ngwfs obtained from the unperturbed calculation in the previous step. Collect all the filename.force_consts_i files and place them in the same directory. Finally, run PHONON_FARMING_TASK 3 as a single job, to construct the full force constants matrix and perform the post-processing calculations.

Note

Syntax:

PHONON_FARMING_TASK [Integer]

Example:

PHONON_FARMING_TASK 1

PHONON_FINITE_DISP

Type:: Physical
Default:: 0.1
Unit:: bohr
Level:: Expert
Group:: None
Search:: PHONON_FINITE_DISP

Amplitude of the ionic perturbation to be used in a finite displacement phonon calculation

Ionic displacement distance used in the finite-difference formula.

Note

Syntax:

PHONON_FINITE_DISP [VALUE] [Unit]

Example:

PHONON_FINITE_DISP 5.0E-2 bohr

PHONON_FMAX

Type:: Physical
Default:: 0.005
Unit:: ha/bohr
Level:: Expert
Group:: None
Search:: PHONON_FMAX

Maximum force allowed on the unperturbed system for a phonon calculation

Maximum ionic force allowed in the unperturbed system.

Note

Syntax:

PHONON_FMAX [Value] [Unit]

Example:

PHONON_FMAX 2.5E-3 'ha/bohr'

PHONON_GRID

Type:: Block
Default:: None
Unit:: None
Level:: Expert
Group:: None
Search:: PHONON_GRID

Regular grid of q points used for calculating vibrational thermodynamic quantities

Definition of the regular grid of q-points used in phonon calculations for the computation of thermodynamic quantities and the phonon DOS. Default is 1 1 1 (i.e. Gamma point only).

Note

Syntax:

%BLOCK PHONON_GRID
factor_b1 factor_b2 factor_b3
%ENDBLOCK PHONON_GRID

Example:

In this example, we define a 10x10x10 sampling grid (over b1, b2 and b3 respectively), instead of the 1x1x1 default grid.

%BLOCK PHONON_GRID

10 10 10

%ENDBLOCK PHONON_GRID

PHONON_MIN_FREQ

Type:: Physical
Default:: 3.6e-06
Unit:: hartree
Level:: Expert
Group:: None
Search:: PHONON_MIN_FREQ

Discard phonon frequencies smaller than this value for computation of vibrational thermodynamic quantities

Minimum phonon frequency for the computation of thermodynamic quantities, expressed as an energy; frequencies lower than this are discarded.

Note

Syntax:

PHONON_MIN_FREQ [Value] [Unit]

Example:

PHONON_MIN_FREQ 2.0E-6 Ha

PHONON_QPOINTS

Type:: Block
Default:: None
Unit:: None
Level:: Expert
Group:: None
Search:: PHONON_QPOINTS

List of additional q points to calculate

List of additional q-points for which to calculate the phonon frequencies, in fractional coordinates of the reciprocal unit cell vectors. For non-supercell calculations only the Gamma point can be specified.

Note

Syntax:

%BLOCK PHONON_QPOINTS
frac-b1_1 frac-b2_1 frac-b3_1
frac-b1_2 frac-b2_2 frac-b3_2
...
frac-b1_N frac-b2_N frac-b3_N
%ENDBLOCK PHONON_QPOINTS

Example:

%BLOCK PHONON_QPOINTS

0 0.0 0.0

0 0.0 0.1

0 0.0 0.2

0 0.0 0.3

0 0.0 0.4

0 0.0 0.5

%ENDBLOCK PHONON_QPOINTS

PHONON_SAMPLING

Type:: Integer
Default:: 1
Unit:: None
Level:: Expert
Group:: None
Search:: PHONON_SAMPLING

Default number of sampling points for finite difference calculation (1 or 2)

Selects which finite-difference formula to use. The elements of the force constants matrix are calculated by a central-difference formula, using either 2 (the default PHONON_SAMPLING 1) or 4 displacements (PHONON_SAMPLING 2). See documentation file for more information.

Note

Syntax:

PHONON_SAMPLING [Integer]

Example:

PHONON_SAMPLING 2

PHONON_SK

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: PHONON_SK

Use Slater-Koster style interpolation for q points instead of real-space cutoff

Use a Slater-Koster style interpolation for q-points instead of a real-space cutoff of the force constants matrix elements.

Note

Syntax:

PHONON_SK [Logical]

Example:

PHONON_SK T

PHONON_TMAX

Type:: Physical
Default:: 0.002
Unit:: hartree
Level:: Basic
Group:: None
Search:: PHONON_TMAX

Upper bound of temperature range for computation of vibrational thermodynamic quantities

Upper bound of the temperature range for the computation of thermodynamic quantities.

Note

Syntax:

PHONON_TMAX [Value] [Unit]

Example:

PHONON_TMAX 3.0E-3 Ha

PHONON_TMIN

Type:: Physical
Default:: 0.0
Unit:: hartree
Level:: Basic
Group:: None
Search:: PHONON_TMIN

Lower bound of temperature range for computation of vibrational thermodynamic quantities

Lower bound of the temperature range for the computation of thermodynamic quantities, expressed as an energy (k_B T).

Note

Syntax:

PHONON_TMIN [Value] [Unit]

Example:

PHONON_TMIN 0.001 Ha

PHONON_VIB_FREE

Type:: Integer
Default:: 7
Unit:: None
Level:: Expert
Group:: None
Search:: PHONON_VIB_FREE

Default allowed vibrational degrees of freedom for all ions

This integer parameter controls the global default of which Cartesian directions are switched on for all ions. The options are: 0 (x=F y=F z=F), 1 (x=T y=F z=F), 2 (x=F y=T z=F), 3 (x=T y=T z=F), 4 (x=F y=F z=T), 5 (x=T y=F z=T), 6 (x=F y=T z=T) and 7 (x=T y=T z=T). The values in parenthesis explain which Cartesian direction (i.e. vibrational degree of freedom) is allowed.

Note

Syntax:

PHONON_VIB_FREE [Integer]

Example:

PHONON_VIB_FREE 9

PHONON_WRITE_EIGENVECS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: PHONON_WRITE_EIGENVECS

Write phonon mode eigenvectors to file

Write the eigenvectors as well as the phonon frequencies to file for the additional q-points.

Note

Syntax:

PHONON_WRITE_EIGENVECS [Logical]

Example:

PHONON_WRITE_EIGENVECS T

PLOT_NBO

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: NBO
Search:: PLOT_NBO

Plot NBO’s orbitals from FILE.xx as defined by nbo_plot_orbtype.

Instructs ONETEP to read the relevant orbital transformation output from gennbo, determined by the flag NBO_PLOT_ORBTYPE and plots the orbitals specified in the NBO_LIST_PLOTNBO block. WRITE_NBO and PLOT_NBO are mutually exclusive. Scalar field plotting must be enabled (e.g. CUBE_FORMAT = T).

Note

Syntax:

PLOT_NBO [Logical]

Example:

PLOT_NBO T

POLARISATION_BERRY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: POLARISATION_BERRY

Allow calculation of polarisation using Berry phase

POLARISATION_CALCULATE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: POLARISATION_CALCULATE

Allow calculation of polarisation

Activates the calculation of polarisation

Note

Syntax:

POLARISATION_CALCULATE [Logical]

Example:

POLARISATION_CALCULATE T

POLARISATION_LOCAL

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: POLARISATION_LOCAL

Allow the calculation of local polarisation

POLARISATION_SIMCELL_CALCULATE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: POLARISATION_SIMCELL_CALCULATE

Calculate simcell polarisation (also, quadrupoles)

Turns on the calculation of polarisation in a properties calculation. Dipole moments and quadrupole moments are calculated for the entire system using the “simcell” approach (i.e. directly from integrals over real space). Both are calculated relative to a point defined by POLARISATION_SIMCELL_REFPT (default: 0.0 0.0 0.0).

Note

Syntax:

POLARISATION_SIMCELL_CALCULATE [Boolean]

Example:

POLARISATION_SIMCELL_CALCULATE T

POLARISATION_SIMCELL_REFPT

Type:: String
Default:: ‘0.0 0.0 0.0’
Unit:: None
Level:: Expert
Group:: None
Search:: POLARISATION_SIMCELL_REFPT

Reference point for simcell dipoles, quadrupoles

POL_EMB_DBL_GRID

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: QMMM
Search:: POL_EMB_DBL_GRID

Should polarisable embedding do gradients on double grid?

POL_EMB_DMA_MAX_L

Type:: Integer
Default:: -1
Unit:: None
Level:: Basic
Group:: DMA
Search:: POL_EMB_DMA_MAX_L

Maximum order of DMA multipoles for polarisable embedding

POL_EMB_DMA_MIN_L

Type:: Integer
Default:: 0
Unit:: None
Level:: Basic
Group:: DMA
Search:: POL_EMB_DMA_MIN_L

Minimum order of DMA multipoles for polarisable embedding

POL_EMB_FIXED_CHARGE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: QMMM
Search:: POL_EMB_FIXED_CHARGE

Is the embedding a fixed-charge (non-polarisable) FF?

POL_EMB_MPOLE_EXCLUSION_RADIUS

Type:: Physical
Default:: 0.25
Unit:: bohr
Level:: Expert
Group:: QMMM
Search:: POL_EMB_MPOLE_EXCLUSION_RADIUS

Exclusion radius for point multipole singularities

POL_EMB_PAIRWISE_POLARISABILITY

Type:: Physical
Default:: 1.92618
Unit:: bohr
Level:: Intermediate
Group:: QMMM
Search:: POL_EMB_PAIRWISE_POLARISABILITY

Pairwise polarisability for emulating Thole damping

POL_EMB_PERM_SCALING

Type:: Double-Precision
Default:: 1.0
Unit:: None
Level:: Expert
Group:: QMMM
Search:: POL_EMB_PERM_SCALING

Scaling factor applied to interactions with MM perm. mpoles

POL_EMB_POLSCAL

Type:: Double-Precision
Default:: 1.0
Unit:: None
Level:: Expert
Group:: QMMM
Search:: POL_EMB_POLSCAL

Pol-emb: QM polarisability scaling factor

POL_EMB_POT_FILENAME

Type:: String
Default:: ‘undefined’
Unit:: None
Level:: Intermediate
Group:: QMMM
Search:: POL_EMB_POT_FILENAME

File with multipoles and energy terms for polarisable embedding potential

POL_EMB_QMSTAR

Type:: Boolean
Default:: Unknown
Unit:: None
Level:: Intermediate
Group:: QMMM
Search:: POL_EMB_QMSTAR

Should the QM* rep be used for any QM/MM interaction

POL_EMB_REPULSIVE_MM_POT_A

Type:: Double-Precision
Default:: 6.97
Unit:: None
Level:: Expert
Group:: QMMM
Search:: POL_EMB_REPULSIVE_MM_POT_A

OBSOLETE Pol-emb repulsive MM pot: a parameter

POL_EMB_REPULSIVE_MM_POT_ALPHA

Type:: Double-Precision
Default:: 146869.0
Unit:: None
Level:: Expert
Group:: QMMM
Search:: POL_EMB_REPULSIVE_MM_POT_ALPHA

OBSOLETE Pol-emb repulsive MM pot: alpha parameter

POL_EMB_REPULSIVE_MM_POT_B

Type:: Double-Precision
Default:: -11.87
Unit:: None
Level:: Expert
Group:: QMMM
Search:: POL_EMB_REPULSIVE_MM_POT_B

OBSOLETE Pol-emb repulsive MM pot: b parameter

POL_EMB_REPULSIVE_MM_POT_BETA

Type:: Double-Precision
Default:: 8.897
Unit:: None
Level:: Expert
Group:: QMMM
Search:: POL_EMB_REPULSIVE_MM_POT_BETA

OBSOLETE Pol-emb repulsive MM pot: beta parameter

POL_EMB_REPULSIVE_MM_POT_C

Type:: Double-Precision
Default:: 5.64
Unit:: None
Level:: Expert
Group:: QMMM
Search:: POL_EMB_REPULSIVE_MM_POT_C

OBSOLETE Pol-emb repulsive MM pot: c parameter

POL_EMB_REPULSIVE_MM_POT_CUTOFF

Type:: Physical
Default:: 10.0
Unit:: bohr
Level:: Expert
Group:: QMMM
Search:: POL_EMB_REPULSIVE_MM_POT_CUTOFF

Pol-emb repulsive MM pot: cutoff rad around MM atom

POL_EMB_REPULSIVE_MM_POT_R0

Type:: Physical
Default:: 7.804568
Unit:: bohr
Level:: Expert
Group:: QMMM
Search:: POL_EMB_REPULSIVE_MM_POT_R0

Pol-emb repulsive MM pot: R0 parameter

POL_EMB_REPULSIVE_MM_POT_VERBOSE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: QMMM
Search:: POL_EMB_REPULSIVE_MM_POT_VERBOSE

Pol-emb repulsive MM pot: verbose output?

POL_EMB_REPULSIVE_MM_POT_WRITE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: QMMM
Search:: POL_EMB_REPULSIVE_MM_POT_WRITE

Pol-emb repulsive MM pot: write to file?

POL_EMB_SMEARING_A

Type:: Physical
Default:: 0.2
Unit:: bohr
Level:: Intermediate
Group:: QMMM
Search:: POL_EMB_SMEARING_A

Thole big A for short-range smearing of undamped

POL_EMB_THOLE_A

Type:: Double-Precision
Default:: 0.39
Unit:: None
Level:: Expert
Group:: QMMM
Search:: POL_EMB_THOLE_A

Thole constant (a) for emulating Thole damping

POL_EMB_VACUUM_DMA_MAX_L

Type:: Integer
Default:: -1
Unit:: None
Level:: Basic
Group:: QMMM
Search:: POL_EMB_VACUUM_DMA_MAX_L

Maximum order of DMA multipoles for polarisable embedding (vacuum calc)

POL_EMB_VACUUM_DMA_MIN_L

Type:: Integer
Default:: 0
Unit:: None
Level:: Basic
Group:: QMMM
Search:: POL_EMB_VACUUM_DMA_MIN_L

Minimum order of DMA multipoles for polarisable embedding (vacuum calc)

POL_EMB_VACUUM_QMSTAR

Type:: Boolean
Default:: Unknown
Unit:: None
Level:: Intermediate
Group:: QMMM
Search:: POL_EMB_VACUUM_QMSTAR

Should the QM* rep be used for any QM/MM interaction

POL_EMB_WRITE_VACUUM_RESTART

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: QMMM
Search:: POL_EMB_WRITE_VACUUM_RESTART

Should QM/MM restart files be written out

POPN_BOND_CUTOFF

Type:: Physical
Default:: Unknown
Unit:: bohr
Level:: Basic
Group:: None
Search:: POPN_BOND_CUTOFF

Bond length cutoff for population analysis

Specifies the bond length cutoff to use when performing Mulliken population analysis.

Note

Syntax:

POPN_BOND_CUTOFF [Value] [Unit]

Example:

POPN_BOND_CUTOFF 5.0 ang

POPN_CALCULATE

Type:: Boolean
Default:: Unknown
Unit:: None
Level:: Basic
Group:: None
Search:: POPN_CALCULATE

Allow population analysis

Perform Mulliken population analysis.

Note

Syntax:

POPN_CALCULATE [Logical]

Example:

POPN_CALCULATE F

POPN_MULLIKEN_PARTIAL

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: POPN_MULLIKEN_PARTIAL

Enable Mulliken partial charge analysis

POSITIONS_ABS

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: GENERAL
Search:: POSITIONS_ABS

Cartesian positions for each atom

Specifies the atomic positions as Cartesian coordinates). In the above syntax, Si denotes the species of atomi(max 4 characters) and Ri its position vector. Note that all atoms are currently required to be positioned within the simulation cell. By default, these will be interpreted as being in atomic units (a0), but they will be interpreted as being Angstroms if “ang” is on the first line of the block.

Note

Syntax:

%BLOCK POSITIONS_ABS
S1 R1x R1y R1z
S2 R2x R2y R2z
 .   .   .   .
 .   .   .   .
SN RNx RNy RNz
%ENDBLOCK POSITIONS_ABS

Example:

%BLOCK POSITIONS_ABS
C  5.0 5.0 5.0 ; CO2 molecule
O  2.7 5.0 5.0 ; centred in a cubic simulation cell
O  7.3 5.0 5.0 ; with sides of 10 a0
%ENDBLOCK POSITIONS_ABS

POSITIONS_ABS_INTERMEDIATE

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: TS
Search:: POSITIONS_ABS_INTERMEDIATE

Cartesian positions for each atom in the intermediate structure (TS search)

POSITIONS_ABS_PRODUCT

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: TS
Search:: POSITIONS_ABS_PRODUCT

Cartesian positions for each atom in the product (TS search)

POSITIONS_FRAC

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: None
Search:: POSITIONS_FRAC

Fractional positions of atomic species

POSITIONS_FRAC_INTERMEDIATE

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: TS
Search:: POSITIONS_FRAC_INTERMEDIATE

Fractional positions for each atom in the intermediate structure (TS search)

POSITIONS_FRAC_PRODUCT

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: TS
Search:: POSITIONS_FRAC_PRODUCT

Fractional positions for each atom in the product (TS search)

POSITIONS_INTERMEDIATE_XYZ_FILE

Type:: String
Default:: ‘’
Unit:: None
Level:: Intermediate
Group:: TS
Search:: POSITIONS_INTERMEDIATE_XYZ_FILE

.xyz file to read positional data for intermediate structure (TS search)

POSITIONS_PRODUCT_XYZ_FILE

Type:: String
Default:: ‘’
Unit:: None
Level:: Intermediate
Group:: TS
Search:: POSITIONS_PRODUCT_XYZ_FILE

.xyz file to read positional data for product structure (TS search)

POSITIONS_XYZ_FILE

Type:: String
Default:: ‘’
Unit:: None
Level:: Basic
Group:: CELLDATA
Search:: POSITIONS_XYZ_FILE

.xyz file to read positional data from

PPD_NPOINTS

Type:: String
Default:: ‘0 0 1’
Unit:: None
Level:: Expert
Group:: None
Search:: PPD_NPOINTS

PPD edge length in grid points for each lattice direction

Specifies the size of the parallelepipeds (PPDs) used to group the simulation cell psinc grid points for efficiency. The size of the PPD is given by three integers corresponding to the number of grid points in the a1, a2 and a3 directions respectively. These integers must all be factors of the simulation cell psinc grid size in the relevant direction.

Note

Syntax:

PPD_NPOINTS [Text]

Example:

PPD_NPOINTS 5 7 6

PRECOND_ARRAY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: CONV
Search:: PRECOND_ARRAY

NGWF-specific recip-space KE preconditioning

PRECOND_ARRAY_TYPE

Type:: String
Default:: ‘KT’
Unit:: None
Level:: Expert
Group:: CONV
Search:: PRECOND_ARRAY_TYPE

NGWF-specific recip-space KE preconditioning scheme

PRECOND_REAL

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: CONV
Search:: PRECOND_REAL

Real-space KE preconditioning

Apply kinetic energy preconditioning by a convolution in real-space. See Mostofiet al.,J. Chem. Phys.119, 8842 (2003) for further details.

Note

Syntax:

PRECOND_REAL [Logical]

Example:

PRECOND_REAL T

PRECOND_RECIP

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: CONV
Search:: PRECOND_RECIP

Recip-space KE preconditioning

Apply kinetic energy preconditioning by a multiplication in reciprocal-space. See Mostofiet al.,J. Chem. Phys.119, 8842 (2003) for further details.

Note

Syntax:

PRECOND_RECIP [Logical]

Example:

PRECOND_RECIP F

PRECOND_SCHEME

Type:: String
Default:: ‘TETER’
Unit:: None
Level:: Expert
Group:: CONV
Search:: PRECOND_SCHEME

Recip-space preconditioning scheme BG = Bowler-Gillan method; MAURI = Mauri method; TETER = Teter-Allen-Payne method

Specifies the form of the kinetic energy preconditioner used, currently one of: BG - Bowler-Gillan scheme:Comput. Phys. Commun.112, 103 (1998) MAURI - Mauri scheme TETER - Teter-Payne-Allan scheme:Phys. Rev. B40, 12255 (1989) NONE - no kinetic energy preconditioning

Note

Syntax:

PRECOND_SCHEME [Text]

Example:

PRECOND_SCHEME MAURI

PRINT_INTERNAL_ORDER

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: None
Search:: PRINT_INTERNAL_ORDER

Print atom indices in internal order.

PRINT_POTENTIAL_NOXC

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: PRINT_POTENTIAL_NOXC

Print Local potential withouth XC (only Hartree+Ion)

PRINT_QC

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: IO
Search:: PRINT_QC

Print Quality Control information

Include a summary of the calculation in the output for the purposes of “quality control” on code modifications.

Note

Syntax:

PRINT_QC [Text]

Example:

PRINT_QC T

PRODUCT_ENERGY

Type:: Physical
Default:: 100.0
Unit:: hartree
Level:: Intermediate
Group:: TS
Search:: PRODUCT_ENERGY

Direct specification of product energy.

Both the reactant and product energies must be known at the start of a NEB calculation. The energy can be specified either as a raw total energy or as a rootname from which ONETEP can read the tightbox NGWF and density kernel (and, in EDFT, Hamiltonian) files from a previous calculation, or they can be calculated from scratch if neither is specified. The reactant and product energies needn’t be specified in the same way. This keyword specifies the total energy of the product.

Note

Syntax:

PRODUCT_ENERGY [Physical]

Example:

PRODUCT_ENERGY -21102.843530 Ha

PRODUCT_ROOTNAME

Type:: String
Default:: ‘NONE’
Unit:: None
Level:: Intermediate
Group:: TS
Search:: PRODUCT_ROOTNAME

Specification of product rootname for energy calculation. User must also include .tightbox_ngwf and .dkn files in this directory.

Both the reactant and product energies must be known at the start of a NEB calculation. The energy can be specified either as a raw total energy or as a rootname from which ONETEP can read the tightbox NGWF and density kernel (and, in EDFT, Hamiltonian) files from a previous calculation, or they can be calculated from scratch if neither is specified. The reactant and product energies needn’t be specified in the same way. This keyword specifies the rootname of the .tightbox_ngwf, .dkn, and/or .ham files that ONETEP can read the product from.

Note

Syntax:

PRODUCT_ROOTNAME [Text]

Example:

PRODUCT_ROOTNAME my_prod_calculation

PROJECTORS_PRECALCULATE

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: None
Search:: PROJECTORS_PRECALCULATE

Whether to pre-calculate the nonlocal projectors in FFTboxes rather than on-the-fly

Controls whether the projectors are all evaluated in FFTboxes simultaneously, whenever the projector-NGWF overlap or projector gradient is required. If true, all projectors are evaluated at once (requiring many FFTboxes and significant memory usage if many projectors are present). If false, only one projector is evaluated at a time (which is slower, as new projectors must be re-evaluated many times over, but uses minimal memory).

Note

Syntax:

PROJECTORS_PRECALCULATE [Text]

Example:

PROJECTORS_PRECALCULATE F

PROJECT_EMBED

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: PROJECT_EMBED

Do an embedding calculation using the projector method

PSEUDO_PATH

Type:: String
Default:: Unknown
Unit:: None
Level:: Basic
Group:: IO
Search:: PSEUDO_PATH

Path to pseudopotentials

PSINC_SPACING

Type:: String
Default:: ‘0.0 0.0 0.0’
Unit:: None
Level:: Expert
Group:: CELLDATA
Search:: PSINC_SPACING

PSINC grid spacing in atomic units

Specifies the spacing between psinc grid points in the simulation cell by three real values (in atomic units a0) in the a1,a2 and a3directions respectively. These spacings must all be factors of the simulation cell lengths in the relevant directions. By default, these will be interpreted as being in atomic units (a0), but any recognised unit symbol can be used after the third value to override to a specific choice of units.

Note

Syntax:

PSINC_SPACING [Text]

Example:

PSINC_SPACING 0.4 0.5 0.5
or

PSINC_SPACING 0.25 0.25 0.25 ang

PSPOT_BC

Type:: String
Default:: ‘’
Unit:: None
Level:: Intermediate
Group:: BC
Search:: PSPOT_BC

3 character string defining BCs for local pseudopotential along each lattice vector. ‘O’ for open, ‘P’ for periodic.

QNTO_ANALYSIS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: LRTDDFT
Search:: QNTO_ANALYSIS

Runs QNTO analysis

QNTO_NBO_PROJ

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: QNTO_NBO_PROJ

Enables projection to NBOs

QNTO_NUM_CORE_ATOMS

Type:: Integer
Default:: 0
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: QNTO_NUM_CORE_ATOMS

Sets the number of atoms for projection

QNTO_NUM_REF_STATES

Type:: Integer
Default:: 1
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: QNTO_NUM_REF_STATES

Sets the number of states to reference

QNTO_NUM_TRANSITION

Type:: Integer
Default:: 2
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: QNTO_NUM_TRANSITION

Sets the number of NTO pairs to output or compare

QNTO_REF_DIR

Type:: String
Default:: ‘’
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: QNTO_REF_DIR

Sets the reference directory for NTO projection

QNTO_SVD_METHOD

Type:: Integer
Default:: 2
Unit:: None
Level:: Expert
Group:: LRTDDFT
Search:: QNTO_SVD_METHOD

Sets the SVD method

QNTO_WRITE_ORBITALS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: LRTDDFT
Search:: QNTO_WRITE_ORBITALS

Enables plotting NTOs

QUIP_CALC_ARGS

Type:: String
Default:: ‘’
Unit:: None
Level:: Expert
Group:: FORCE_FIELD
Search:: QUIP_CALC_ARGS

QUIP calculation-time arguments string arguments for potential calculation

QUIP_INIT_ARGS

Type:: String
Default:: ‘’
Unit:: None
Level:: Expert
Group:: FORCE_FIELD
Search:: QUIP_INIT_ARGS

QUIP Initialisation arguments string arguments for initializing potential

QUIP_PARAM_FILE

Type:: String
Default:: ‘’
Unit:: None
Level:: Expert
Group:: FORCE_FIELD
Search:: QUIP_PARAM_FILE

QUIP parameter filename

RAND_NORMAL_SIGMA

Type:: Double-Precision
Default:: 0.0
Unit:: None
Level:: Expert
Group:: None
Search:: RAND_NORMAL_SIGMA

User specified sigma for normal distributed random numbers

RAND_SEED

Type:: Integer
Default:: -1
Unit:: None
Level:: Basic
Group:: MD
Search:: RAND_SEED

Seed for generating velocities in MD from Maxwell-Boltzmann distribution

RAND_SEED_NGWF_DYNAMIC

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: RAND_SEED_NGWF_DYNAMIC

To use datetime dependent seed for pseudo-random generator

REACTANT_ENERGY

Type:: Physical
Default:: 100.0
Unit:: hartree
Level:: Intermediate
Group:: TS
Search:: REACTANT_ENERGY

Direct specification of reactant energy.

Both the reactant and product energies must be known at the start of a NEB calculation. The energy can be specified either as a raw total energy or as a rootname from which ONETEP can read the tightbox NGWF and density kernel (and, in EDFT, Hamiltonian) files from a previous calculation, or they can be calculated from scratch if neither is specified. The reactant and product energies needn’t be specified in the same way. This keyword specifies the total energy of the reactant.

Note

Syntax:

REACTANT_ENERGY [Physical]

Example:

neb_REACTANT_ENERGY -21102.843530 Ha

REACTANT_ROOTNAME

Type:: String
Default:: ‘NONE’
Unit:: None
Level:: Intermediate
Group:: TS
Search:: REACTANT_ROOTNAME

Specification of reactant rootname for energy calculation. User must also include .tightbox_ngwf and .dkn files in this directory.

Both the reactant and product energies must be known at the start of a NEB calculation. The energy can be specified either as a raw total energy or as a rootname from which ONETEP can read the tightbox NGWF and density kernel (and, in EDFT, Hamiltonian) files from a previous calculation, or they can be calculated from scratch if neither is specified. The reactant and product energies needn’t be specified in the same way. This keyword specifies the rootname of the .tightbox_ngwf, .dkn, and/or .ham files that ONETEP can read the reactant from.

Note

Syntax:

REACTANT_ROOTNAME [Text]

Example:

REACTANT_ROOTNAME my_reac_calculation

READ_DENSKERN

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: IO
Search:: READ_DENSKERN

Read density kernel restart information

Read in the density kernel from disk. If the input filename is rootname.dat then the density kernel filename is rootname.denskern .

Note

Syntax:

READ_DENSKERN [Logical]

Example:

READ_DENSKERN T

READ_HAMILTONIAN

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: IO
Search:: READ_HAMILTONIAN

Read current Hamiltonian matrix from a file

Read the Hamiltonian matrix from a .ham file. Currently, only used for restarting EDFT calculations.

Note

Syntax:

READ_HAMILTONIAN [Logical]

Example:

READ_HAMILTONIAN F

READ_MAX_L

Type:: Integer
Default:: 3
Unit:: None
Level:: Intermediate
Group:: IO
Search:: READ_MAX_L

Maximum angular momentum number when reading in SW representation

Specifies the maximum angular momentum of the spherical waves (l number) when reading from file.

Note

Syntax:

READ_MAX_L [Integer]

Example:

READ_MAX_L 5

READ_REAL_NGWFS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: READ_REAL_NGWFS

Read real NGWFs from file into complex NGWFs

READ_SUB_DENSKERN

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: IO
Search:: READ_SUB_DENSKERN

Read density kernel restart information from subsystem kernels.

READ_SW_NGWFS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: IO
Search:: READ_SW_NGWFS

Read NGWFs restart information in spherical waves representation

Read in the NGWFs from disk in spherical waves format and generates a linear combination of SW to restart the NGWFs. If the input filename is rootname.dat then the NGWFs filename is rootname.sw_ngwfs .

Note

Syntax:

READ_SW_NGWFS [Logical]

Example:

READ_SW_NGWFS T

READ_TIGHTBOX_NGWFS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: IO
Search:: READ_TIGHTBOX_NGWFS

Read in universal tightbox NGWFs restart information

Read in the NGWFs from disk. If the input filename is rootname.dat then the NGWFs filename is rootname.tightbox_ngwfs .

Note

Syntax:

READ_TIGHTBOX_NGWFS [Logical]

Example:

READ_TIGHTBOX_NGWFS T

REALSPACE_PROJECTORS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: None
Search:: REALSPACE_PROJECTORS

Whether to evaluate and store projectors in real space

RMS_KERNEL_MEASURE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: CONV
Search:: RMS_KERNEL_MEASURE

Use root mean squared measure of [K,H] commutator and delta K

Use a legacy measure of the commutator of the density-matrix and Hamiltonian, given by the root mean squared value of the doubly-covariant NGWF representation of their commutator.

Note

Syntax:

RMS_KERNEL_MEASURE [Logical]

Example:

RMS_KERNEL_MEASURE T

RUN_TIME

Type:: Double-Precision
Default:: -1.0
Unit:: None
Level:: Basic
Group:: None
Search:: RUN_TIME

The maximum allocated run time for this job (in seconds)

The maximum allocated run time for this job (in seconds). Certain iterative processes (NGWF CG, electronic transport etc) are timed on a per-iteration basis: if the timer detects that there is not enough time left before the total elapsed wall time reaches the value of RUN_TIME, then the iterative process will be halted to allow the code to exit gracefully.

Note

Syntax:

RUN_TIME [Real]

Example:

RUN_TIME 43000

R_PRECOND

Type:: Physical
Default:: 2.0
Unit:: bohr
Level:: Expert
Group:: CONV
Search:: R_PRECOND

Radial cut-off for real-space preconditioner

Specifies the radius in atomic units (a0) of the real-space kinetic energy preconditioner (used to accelerate the convolution).

Note

Syntax:

R_PRECOND [Value] [Unit]

Example:

R_PRECOND 1.5 bohr

R_SMOOTH

Type:: Physical
Default:: 1.5
Unit:: bohr
Level:: Expert
Group:: None
Search:: R_SMOOTH

Radius of the unshaved NGWF gradients

SHOW_OVERLAP

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: SHOW_OVERLAP

Save to file overlap matrix at the end of the calculation

SIMULATIONBOX_PREF

Type:: String
Default:: ‘0 0 0’
Unit:: None
Level:: Intermediate
Group:: None
Search:: SIMULATIONBOX_PREF

Preferred simulation box dimensions

SMEARED_ION_BC

Type:: String
Default:: ‘’
Unit:: None
Level:: Intermediate
Group:: BC
Search:: SMEARED_ION_BC

3 character string defining BCs for smeared ion representation along each lattice vector. ‘O’ for open, ‘P’ for periodic.

SMOOTHING_FACTOR

Type:: Double-Precision
Default:: 5.0
Unit:: None
Level:: Basic
Group:: None
Search:: SMOOTHING_FACTOR

Smoothing factor in volume term

The electronic volume Ve used in the electronic enthalpy method is obtained by using a Heaviside step function smeared by a smoothing factor [ corresponding to alpha/sigma in Corsini et al, J. Chem. Phys. 2013, 139, 084117] for numerical reasons.

Note

Syntax:

SMOOTHING_FACTOR [Value]

Example:

SMOOTHING_FACTOR 6.0

SMOOTH_LOC_PSPOT

Type:: Double-Precision
Default:: -0.4
Unit:: None
Level:: Expert
Group:: PSEUDO
Search:: SMOOTH_LOC_PSPOT

Halfwidth of Gaussian filter for local pseudopotential

SMOOTH_PROJECTORS

Type:: Double-Precision
Default:: -0.4
Unit:: None
Level:: Expert
Group:: None
Search:: SMOOTH_PROJECTORS

Halfwidth of Gaussian filter for nonlocal projectors

Specifies the half-width in atomic units (a0) of a Gaussian filter used to smooth the nonlocal projectors. A negative value indicates that no smoothing should be applied.

Note

Syntax:

SMOOTH_PROJECTORS [Real]

Example:

SMOOTH_PROJECTORS 0.5

SMOOTH_SCHEME

Type:: String
Default:: ‘NONE’
Unit:: None
Level:: Expert
Group:: None
Search:: SMOOTH_SCHEME

Smoothing scheme for the NGWF gradients at the edges

SOL_IONS

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: SOLVATION
Search:: SOL_IONS

Ions in solvent: name, charge, concentration

Describes the kinds of Boltzmann ions in implicit solvent. Only relevant when solving the Poisson-Boltzmann equation in implicit solvent. Each entry specifies a name (species), charge and concentration (in mol/L).

Note

Syntax:

%BLOCK SOL_IONS
species1 charge1 conc1
species2 charge2 conc2
... ... ...
speciesn chargen concn
%ENDBLOCK SOL_IONS

Example:

%BLOCK SOL_IONS
 Mg +2 0.1    ; MgCl2 @ 0.1 mol/L
 Cl -1 0.2
%ENDBLOCK SOL_IONS

SPARSE_DEBUG_COMMS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: SPARSE_DEBUG_COMMS

Print debug information for comms in sparse product

SPARSE_NUM_COMMS_BUFFERS

Type:: Integer
Default:: 2
Unit:: None
Level:: Expert
Group:: None
Search:: SPARSE_NUM_COMMS_BUFFERS

How many buffers to allocate at once in sparse product

SPARSE_PRESHARED_COMMS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: SPARSE_PRESHARED_COMMS

Pre-communicate all matrix data before calculation

SPARSE_SHARED_COMMS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: SPARSE_SHARED_COMMS

Use MPI windows for shared comms in sparse product

SPARSE_SHARED_DATA

Type:: Boolean
Default:: Unknown
Unit:: None
Level:: Expert
Group:: None
Search:: SPARSE_SHARED_DATA

Use MPI windows for shared data over comms groups in sparse

SPECIES

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: GENERAL
Search:: SPECIES

Species information (symbol, atomic number, number of NGWFs, NGWF radius)

Defines the atomic SPECIES. In the above syntax, Si denotes the SPECIES of atom i(max 4 characters), corresponding to the element with symbol Xi and atomic number ZN , and with which are associated ni NGWFs of radius RN . More than one atomic SPECIES may refer to the same element, e.g. so that different ionic constraints may be applied to them. By default, the radii will be interpreted as being in atomic units (a0), but they will be interpreted as being Angstroms if “ang” is on the first line of the block.

Note

Syntax:

%BLOCK SPECIES
S1 X1 Z1 n1 R1
S2 X2 Z2 n2 R2
 .  .  .  .  .
 .  .  .  .  .
SN XN ZN nN RN
%ENDBLOCK SPECIES

Example:

%BLOCK SPECIES
C1  C  6  4  6.0 ; SPECIES C1 is carbon with 4 NGWFs of radius 6.0 a0
C2  C  6  4  7.0 ; SPECIES C2 is also carbon but has 7.0 a0 NGWF radii
H   H  1  1  5.0 ; SPECIES H is hydrogen with 1 NGWF of radius 5.0 a0
%ENDBLOCK SPECIES

SPECIES_ATOMIC_SET

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: None
Search:: SPECIES_ATOMIC_SET

Atomic set name for each species

Specifies the set of initial atomic or pseudoatomic orbitals which will be used to initialise the NGWFs. One can either specify “fireball” (truncated pseudoatomic orbital) files,or use AUTO to generate STO-3G and 6-31G* basis functions, or one can use the built-in pseudoatomic solver, using “SOLVE”. With “SOLVE”, a configuration for the neutral pseudoatom is guessed on the basis of the ion charge and the atomic number, but this can be overridden. See the help file “pseudoatomic_solver.pdf” in the documentation folder (/doc in the distribution) for more information on how to use the pseudoatomic solver In the above syntax, Si denotes atomic species i(max 4 characters). automatically as required.

Note

Syntax:

%BLOCK SPECIES_ATOMIC_SET
S1 <Fireball filename 1> | AUTO | SOLVE
S2 <Fireball filename 2> | AUTO | SOLVE
.         ..                .
%ENDBLOCK SPECIES_ATOMIC_SET

Example:

%BLOCK SPECIES_ATOMIC_SET
C1  C_01.fbl
H   SOLVE
%ENDBLOCK SPECIES_ATOMIC_SET

SPECIES_ATOMIC_SET_AUX

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: None
Search:: SPECIES_ATOMIC_SET_AUX

Atomic set description for each species, for initialising Auxiliary NGWFs

SPECIES_ATOMIC_SET_COND

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: COND
Search:: SPECIES_ATOMIC_SET_COND

Atomic set description for each species, for initialising Conduction NGWFs

SPECIES_AUX

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: None
Search:: SPECIES_AUX

Species information for Auxiliary NGWFs (symbol, atomic number, number of NGWFs, NGWF radius)

SPECIES_BSUNFLD_GROUPS

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: BS_UNFOLDING
Search:: SPECIES_BSUNFLD_GROUPS

Species groups for spectral function unfolding calculation

SPECIES_BSUNFLD_PROJATOMS

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: BS_UNFOLDING
Search:: SPECIES_BSUNFLD_PROJATOMS

Species projected atoms for spectral function unfolding calculation

SPECIES_COND

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: COND
Search:: SPECIES_COND

Species information for Conduction NGWFs (symbol, atomic number, number of NGWFs, NGWF radius)

Defines the atomic species used for conduction optimisation. The atomic species details must match those given in the SPECIES block, and the same guidelines apply. By default, the radii will be interpreted as being in atomic units (a0), but they will be interpreted as being Angstroms if “ang” is on the first line of the block.

Note

Syntax:

%BLOCK SPECIES_COND
S1 X1 Z1 n1 R1
S2 X2 Z2 n2 R2
 .  .  .  .  .
 .  .  .  .  .
SN XN ZN nN RN
%ENDBLOCK SPECIES

Example:

%BLOCK species
C1  C  6  9 12.0 ; species C1 is carbon with 9 NGWFs of radius 12.0 a0
C2  C  6  9 12.0 ; species C2 is also carbon but has 12.0 a0 NGWF radii
H   H  1  4 10.0 ; species H is hydrogen with 4 NGWFs of radius 10.0 a0
%ENDBLOCK species

SPECIES_CONSTRAINTS

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: None
Search:: SPECIES_CONSTRAINTS

Ionic constraints for each species

Defines the constraints for the atomic species for use during geometry optimization. In the above syntax, Si denotes atomic speciesi(max 4 characters). The constraint type is one of NONE (no constraint), FIXED (atom is constrained to remain fixed), LINE (atom is constrained to a line) or PLANE (atom is constrained to a plane). In the case of LINE and PLANE , three further real values are required, to specify the direction vector of the line or the normal vector to the plane (in Cartesian coordinates) respectively.

Note

Syntax:

%BLOCK SPECIES_CONSTRAINTS
S1 NONE | FIXED | LINE | PLANE  [C1x C1y C1z]
.               .                 .   .   .
%ENDBLOCK SPECIES_CONSTRAINTS

Example:

%BLOCK SPECIES_CONSTRAINTS
C1  FIXED             ; atoms of species C1 are fixed
C2  LINE  1.0 0.0 0.0 ; atoms of species C2 can only move parallel to thex-axis
H   PLANE 0.0 0.0 1.0 ; atoms of species H can only move in thexy-plane
%ENDBLOCK SPECIES_CONSTRAINTS

SPECIES_CORE_WF

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: None
Search:: SPECIES_CORE_WF

Core Wavefunction filename for each species

SPECIES_LDOS_GROUPS

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: GENERAL
Search:: SPECIES_LDOS_GROUPS

Species groups for Local density of states calculation

Defines the groups of species identifiers for which the groups of an LDOS plot are defined. Each line defines a group with any number of entries allowed on the line. Species identifier labels must correspond to those defined in %BLOCK species .

Note

Syntax:

%BLOCK SPECIES_LDOS_GROUPS
S1 S2 S3
.  .  .
%ENDBLOCK SPECIES_LDOS_GROUPS

Example:

%BLOCK SPECIES_LDOS_GROUPS
C1 H1 ; atoms of species C1 and H1 are in first group
C2 H2 ; atoms of species C1 and H1 are in second group
%ENDBLOCK SPECIES_LDOS_GROUPS

SPECIES_LOCDIPOLE_GROUPS

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: GENERAL
Search:: SPECIES_LOCDIPOLE_GROUPS

Species groups for calculation of dipole moments of subsystems

SPECIES_NGWF_PLOT

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: IO
Search:: SPECIES_NGWF_PLOT

Species whose NGWFs to plot

Defines the atomic species whose NGWFs are to be plotted during the calculation. In the above syntax, Si denotes atomic species i to plot.

Note

Syntax:

%BLOCK SPECIES_NGWF_PLOT
S1
S2
.
%ENDBLOCK SPECIES_NGWF_PLOT

Example:

%BLOCK SPECIES_NGWF_PLOT
C1
C2
H
%ENDBLOCK SPECIES_NGWF_PLOT

SPECIES_NGWF_REGIONS

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: GENERAL
Search:: SPECIES_NGWF_REGIONS

Regions that each atom is allocated to

SPECIES_PDOS_GROUPS

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: GENERAL
Search:: SPECIES_PDOS_GROUPS

Species groups for Local, angular momentum projected density of states calculation

SPECIES_POT

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: PSEUDO
Search:: SPECIES_POT

Pseudopotential name for each species

Specifies the pseudopotential files for the atomic species in a norm-conserving pseudopotential calculation, or the PAW potentials in a PAW Calculation. In the above syntax, Si denotes atomic species i (max 4 characters). Pseudopotential files can be in the CASTEP .recpot format or .usp format and must define norm-conserving pseudopotentials. PAW Potentials can be in the ABINIT .paw format.

Note

Syntax:

%BLOCK SPECIES_POT
S1 <Pseudopotential filename 1>
S2 <Pseudopotential filename 2>
.                ..
%ENDBLOCK SPECIES_POT

Example:

%BLOCK SPECIES_POT
C1  C_01.recpot
C2  C_00.recpot
H   H_01.recpot
%ENDBLOCK SPECIES_POT

SPECIES_SCISSOR

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: None
Search:: SPECIES_SCISSOR

Apply energy shift to species hamiltonian eigenvalues

SPECIES_SOLVENT_RADIUS

Type:: Block
Default:: None
Unit:: None
Level:: Expert
Group:: SOLVATION
Search:: SPECIES_SOLVENT_RADIUS

Implicit solvent: solvent radius around ions

SPECIES_TDDFT_CT

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: GENERAL
Search:: SPECIES_TDDFT_CT

Species groups defining the region in which the TDDFTct is defined

SPECIES_TDDFT_KERNEL

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: GENERAL
Search:: SPECIES_TDDFT_KERNEL

Species groups defining the region in which the TDDFT kernel is defined

SPIN

Type:: Double-Precision
Default:: Unknown
Unit:: None
Level:: Basic
Group:: SPIN
Search:: SPIN

Total spin of system

Specifies the total SPIN of the system in units of 1/2;h/(2pi). If the total SPIN is non-zero, a SPIN-polarized calculation will automatically be selected. Can be specified as a non-integer number in EDFT calculations.

Note

Syntax:

SPIN [Integer]

Example:

SPIN 1

SPIN_POLARISED

Type:: Boolean
Default:: Unknown
Unit:: None
Level:: Basic
Group:: SPIN
Search:: SPIN_POLARISED

Switch for spin polarisation

SPIN_POLARIZED

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: SPIN
Search:: SPIN_POLARIZED

Switch for spin polarisation

Specifies that a spin-polarized calculation should be performed.

Note

Syntax:

SPIN_POLARIZED [Logical]

Example:

SPIN_POLARIZED T

SPREAD_CALCULATE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: None
Search:: SPREAD_CALCULATE

Calculate spread of NGWFs

Activates the Calculation of NGWF spreads

Note

Syntax:

SPREAD_CALCULATE [Text]

Example:

SPREAD_CALCULATE T

STRESS_ASSUMED_SYMMETRY

Type:: String
Default:: ‘nosymm’
Unit:: None
Level:: Basic
Group:: STRESS
Search:: STRESS_ASSUMED_SYMMETRY

Use assumed symmetry to minimise calculations. Values are: ‘nosymm’; 3D: ‘cubic’, ‘ortho’, ‘tetra1’, ‘tetra2’, ‘hexa3d’, ‘rhomb1’, ‘rhomb2’; 2D: recta, squar1, squar2, hexa2d.

STRESS_COMPONENTS

Type:: String
Default:: ‘T T T’
Unit:: None
Level:: Basic
Group:: STRESS
Search:: STRESS_COMPONENTS

Which rows/columns of the stress tensor to compute. The flags match X Y Z. Overrides stress_assumed_summetry.

STRESS_DEFORMATION_STEP

Type:: Double-Precision
Default:: 0.002
Unit:: None
Level:: Basic
Group:: STRESS
Search:: STRESS_DEFORMATION_STEP

Unitless strain parameter in finite differences. It controls how different the deformation matrix is from the identity.

STRESS_ELASTICITY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: STRESS
Search:: STRESS_ELASTICITY

Enable the calculation of elastic constants.

STRESS_MAXIT_NGWF_CG

Type:: Integer
Default:: 10
Unit:: None
Level:: Basic
Group:: STRESS
Search:: STRESS_MAXIT_NGWF_CG

Maximum number of NGWF CG iterations for total energy calculations of distorted cells needed for the stress tensor.

STRESS_RELAX

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: STRESS
Search:: STRESS_RELAX

Use the stress tensor to optimise the cell parameters.

STRESS_RELAX_ATOMS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: STRESS
Search:: STRESS_RELAX_ATOMS

Atomic positions are relaxed together with cell parameters.

STRESS_RELAX_CELL_DIIS

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Basic
Group:: STRESS
Search:: STRESS_RELAX_CELL_DIIS

The cell parameters are optimised using DIIS and the history of previous calculations.

STRESS_RELAX_CELL_RTOL

Type:: Double-Precision
Default:: 0.001
Unit:: None
Level:: Basic
Group:: STRESS
Search:: STRESS_RELAX_CELL_RTOL

Convergence criterion for relative change of cell parameters in cell relaxation.

STRESS_RELAX_DIIS_MEM

Type:: Integer
Default:: 2
Unit:: None
Level:: Intermediate
Group:: STRESS
Search:: STRESS_RELAX_DIIS_MEM

How many previous calculations to keep in memory for cell relaxation using DIIS.

STRESS_RELAX_ENERGY_TOL

Type:: Physical
Default:: 0.0001
Unit:: hartree
Level:: Basic
Group:: STRESS
Search:: STRESS_RELAX_ENERGY_TOL

Convergence criterion for absolute change of total energy per atom in cell relaxation.

STRESS_RELAX_MAX_ITER

Type:: Integer
Default:: 10
Unit:: None
Level:: Basic
Group:: STRESS
Search:: STRESS_RELAX_MAX_ITER

Maximum number of iterations in cell relaxation.

STRESS_RELAX_MAX_STEP

Type:: Double-Precision
Default:: 0.01
Unit:: None
Level:: Basic
Group:: STRESS
Search:: STRESS_RELAX_MAX_STEP

Maximum step size for distortion in cell relaxation.

STRESS_RELAX_OUT_ANGSTROM

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: STRESS
Search:: STRESS_RELAX_OUT_ANGSTROM

The cell parameters and atomic positions are written to the .cell file in angstrom.

STRESS_RELAX_PRESSURE

Type:: Physical
Default:: 0.0
Unit:: ha/bohr**3
Level:: Basic
Group:: STRESS
Search:: STRESS_RELAX_PRESSURE

External pressure applied during cell relaxation.

STRESS_RELAX_PRESSURE_TOL

Type:: Physical
Default:: 1e-05
Unit:: ha/bohr**3
Level:: Basic
Group:: STRESS
Search:: STRESS_RELAX_PRESSURE_TOL

Convergence criterion for absolute change of pressure in cell relaxation.

STRESS_RESCALE_VOLUME

Type:: Double-Precision
Default:: 1.0
Unit:: None
Level:: Basic
Group:: STRESS
Search:: STRESS_RESCALE_VOLUME

Rescaling for cell volume. Use for 1D or 2D systems.

STRESS_TENSOR

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: STRESS
Search:: STRESS_TENSOR

Enable the calculation of the stress tensor.

SUPERCELL

Type:: Block
Default:: None
Unit:: None
Level:: Expert
Group:: None
Search:: SUPERCELL

Definition of supercell

Within this block, the first line gives the shape of the SUPERCELL (2x2x2), and subsequent lines list the ions in the positions_abs_block that belong to the ‘base’ unit cell. When a SUPERCELL calculation is specified, only the ions within the unit cell are displaced, although the forces on all ions in the system are used to calculate the elements of the dynamical matrix. It is also possible to specify PHONON_VIB_FREE and PHONON_EXCEPTION_LIST in a SUPERCELL calculation, although only the ions listed in the SUPERCELL block can be included in the a href=”#phonon_exception_list”> PHONON_EXCEPTION_LIST block.

Note

Syntax:

%BLOCK SUPERCELL
factor_a1 factor_a2 factor_a3
ion1_base
...
ionN_base
%ENDBLOCK SUPERCELL

Example:

In this example, we are defining a 2x2x2 SUPERCELL (for example for
Si), with the ions of index 1 and 9 defining the "base" unit cell.
Of course, a small SUPERCELL will not give sensible results for a phonon calculation.
However, a good example would be a 1000-atom cubic SUPERCELL of Si, which gives excellent results.


%BLOCK SUPERCELL

2 2 2

1

9

%ENDBLOCK SUPERCELL

SWRI

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: SWRI
Search:: SWRI

Defines spherical-wave resolutions of identity

SWRI_ASSEMBLY_PREFIX

Type:: String
Default:: Unknown
Unit:: None
Level:: Expert
Group:: SWRI
Search:: SWRI_ASSEMBLY_PREFIX

Directory+rootname for assembling [VO]matrix blocks

SWRI_CHEB_BATCHSIZE

Type:: Integer
Default:: 0
Unit:: None
Level:: Expert
Group:: SWRI
Search:: SWRI_CHEB_BATCHSIZE

Number of SW pot expansions buffered

SWRI_IMPROVE_INVERSE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: SWRI
Search:: SWRI_IMPROVE_INVERSE

Use Hotelling improvement when calculating inverses

SWRI_OVERLAP_INDIRECT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: SWRI
Search:: SWRI_OVERLAP_INDIRECT

Inversions done for overlap metric

SWRI_PRINT_EIGENVALUES

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: SWRI
Search:: SWRI_PRINT_EIGENVALUES

Print debugging SW metric matrix eigenvalue info?

SWRI_PROXIMITY_SORT_POINT

Type:: String
Default:: ‘0.0 0.0 0.0’
Unit:: None
Level:: Intermediate
Group:: SWRI
Search:: SWRI_PROXIMITY_SORT_POINT

SWRI atomblocks will be processed closest-first to this point

SWRI_SWOP_SMOOTHING

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: SWRI
Search:: SWRI_SWOP_SMOOTHING

Apply SW/SWpot smoothing for more accurate overlaps?

SWRI_VERBOSE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: SWRI
Search:: SWRI_VERBOSE

Verbose output for spherical wave resolution of identity?

SWX_C_THRESHOLD

Type:: Double-Precision
Default:: 0.0
Unit:: None
Level:: Expert
Group:: SWX
Search:: SWX_C_THRESHOLD

Absolute magnitude below which expansion coefficients will be zeroed

SWX_DBL_GRID

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: SWX
Search:: SWX_DBL_GRID

Should spherical-wave expansion use double grid?

SWX_OUTPUT_DETAIL

Type:: String
Default:: ‘DEFAULT’
Unit:: None
Level:: Basic
Group:: SWX
Search:: SWX_OUTPUT_DETAIL

Level of output detail for SWX: BRIEF, NORMAL or VERBOSE

SYMMETRY_TOL

Type:: Physical
Default:: 0.001889726
Unit:: bohr
Level:: Expert
Group:: None
Search:: SYMMETRY_TOL

Tolerance to use when searching for symmetry operations

TASK

Type:: String
Default:: ‘SINGLEPOINT’
Unit:: None
Level:: Basic
Group:: GENERAL
Search:: TASK

Type of calculation

Specifies the TASK to be carried out, currently one of: SINGLEPOINT - single point energy calculation COND - Conduction NGWF optimisation calculation PROPERTIES - properties using results from a previous calculation of the ground state. PROPERTIES_COND - properties using results from a previous calculation of the conduction NGWFs. GEOMETRYOPTIMIZATION - geometry optimization using Cartesian or delocalized internal coordinates. MOLECULARDYNAMICS - molecular dynamics simulation. TRANSITIONSTATESEARCH - transition state search PHONON - a phonon frequencies and thermodynamics calculation. HUBBARDSCF - a projector-self-consistent DFT+U calculation.

Note

Syntax:

TASK [Text]

Example:

TASK GEOMETRYOPTIMIZATION

TDDFT_DAMPING

Type:: Physical
Default:: 0.0
Unit:: hartree
Level:: Expert
Group:: TDDFT
Search:: TDDFT_DAMPING

Energy smearing when Fourier transforming for frequency-dependent dipole moment

TDDFT_DIPOLE_KICK_STRENGTH

Type:: String
Default:: ‘0.0 0.0 0.0’
Unit:: None
Level:: Expert
Group:: TDDFT
Search:: TDDFT_DIPOLE_KICK_STRENGTH

Maximum allowed phase shift in TDDFT delta-kick, units of PI

TDDFT_ENFORCED_IDEMPOTENCY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: TDDFT
Search:: TDDFT_ENFORCED_IDEMPOTENCY

Project out at each timestep that part of change to denskern not respecting idempotency to 1st order

TDDFT_HAMILTONIAN_MIXING

Type:: Integer
Default:: 0
Unit:: None
Level:: Expert
Group:: TDDFT
Search:: TDDFT_HAMILTONIAN_MIXING

Order of polynomial extrapolation to H(t + half Delta t) 0,1,2

TDDFT_INV_OVERLAP_EXACT

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: TDDFT
Search:: TDDFT_INV_OVERLAP_EXACT

Renew inverse overlap with O N^3 algorithm before beginning TDDFT

TDDFT_MAXIMUM_ENERGY

Type:: Physical
Default:: 1.0
Unit:: hartree
Level:: Expert
Group:: TDDFT
Search:: TDDFT_MAXIMUM_ENERGY

Desired maximum of spectrum from TDDFT

TDDFT_MAXIT_HOTELLING

Type:: Integer
Default:: 50
Unit:: None
Level:: Expert
Group:: TDDFT
Search:: TDDFT_MAXIT_HOTELLING

Number of Hotelling iteration per propagation step in Crank-Nicholson propagator

TDDFT_MAX_RESID_HOTELLING

Type:: Double-Precision
Default:: 1e-18
Unit:: None
Level:: Expert
Group:: TDDFT
Search:: TDDFT_MAX_RESID_HOTELLING

Max allowed value in Hotelling residual for Crank-Nicholson propagator

TDDFT_PROPAGATION_METHOD

Type:: String
Default:: ‘CRANKNICHOLSON’
Unit:: None
Level:: Expert
Group:: TDDFT
Search:: TDDFT_PROPAGATION_METHOD

Method used to integrate von Neumann equation eg. RUNGEKUTTA or CRANKNICHOLSON

TDDFT_RESOLUTION

Type:: Physical
Default:: 0.001
Unit:: hartree
Level:: Expert
Group:: TDDFT
Search:: TDDFT_RESOLUTION

Desired resolution of spectrum from TDDFT (in Hartree)

TDDFT_SPARSITY_LEVEL

Type:: Integer
Default:: 0
Unit:: None
Level:: Expert
Group:: TDDFT
Search:: TDDFT_SPARSITY_LEVEL

Matrix sparsity when computing propagators e.g. 0(recommended),1,2,3

TDDFT_TAMMDANCOFF

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: TDDFT
Search:: TDDFT_TAMMDANCOFF

Invoke Tamm-Dancoff decoupling approximation

TDDFT_XC_FUNCTIONAL

Type:: String
Default:: ‘LDA’
Unit:: None
Level:: Expert
Group:: TDDFT
Search:: TDDFT_XC_FUNCTIONAL

Exchange-correlation functional for TDDFT LDA = Adiabatic Perdew-Zunger LDA; NONE = Random Phase Approximation.

THERMOSTAT

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: None
Search:: THERMOSTAT

Thermostat for MD in NVT ensemble

Defines the molecular dynamics THERMOSTAT. For each THERMOSTAT, the first line should contain the following mandatory parameters, time_start (integer): the time step at which the THERMOSTAT is initialized; time_stop (integer): the time step at which the THERMOSTAT is closed; thermo_type (text): the kind of THERMOSTAT to be used, currently NONE, ANDERSEN, LANGEVIN, or NOSEHOOVER; thermo_temp (physical): the THERMOSTAT temperature in physical units. Each THERMOSTAT may also be tuned using the options, tgrad (physical)(Default = 0 K): Discrete variation of temperature T per MD step. group (integer)(Default = 0): Index of the group of atoms (as defined in POSITION_ABS ) to which the THERMOSTAT is coupled. If no group of atoms is specfied, the THERMOSTAT is applied to the full system (i.e. group index 0). tau (Physical)(Default = 10.0* MD_DELTA_T ): Characteristic time scale of the THERMOSTAT. Depending on the type of THERMOSTAT, it may relate either to the average collision frequency or the THERMOSTAT fluctuation frequency or to the coupling with the heat bath; damp (real)(Default = 0.2): Langevin damping parameter. mix (real)(Default = 1.0): Collision amplitude of the Andersen THERMOSTAT. nchain (integer)(Default = 0): Number of THERMOSTATs in the Nose-Hoover chain. nstep (integer)(Default = 20): Number of substeps used to integrate the equation of motion of the Nose-Hoover coordinates. update (logical)(Default = False): Impose to update the effective masses of the Nose-Hoover coordinates when the temperature is modified.

Note

Syntax:

%BLOCK THERMOSTAT
time_start1 time_stop1 thermo_type1 thermo_temp1
option1 = value1 (optional)
time_start2 time_stop2 thermo_type2 thermo_temp2
option2 = value2 (optional)
%ENDBLOCK THERMOSTAT

Example:

Let us set an NVT calculation at 300K with Langevin THERMOSTAT for
the equilibration (3000 steps) and Nose-Hoover THERMOSTAT for the
thermodynamical sampling (10000 steps).
The input parameters could look like.

%BLOCK THERMOSTAT

1 3000 langevin 300.0 K

   damp = 0.2

3001 13000 nosehoover 300.0 K

   nchain = 4

   tau = 800 aut

%ENDBLOCK THERMOSTAT

THOLE_POLARISABILITIES

Type:: Block
Default:: None
Unit:: None
Level:: Intermediate
Group:: QMMM
Search:: THOLE_POLARISABILITIES

Thole polarisabilities of all QM atoms

THREADS_GPU

Type:: Integer
Default:: Unknown
Unit:: None
Level:: Expert
Group:: THREADS
Search:: THREADS_GPU

Number of threads for FFTs on the GPU

THREADS_MAX

Type:: Integer
Default:: Unknown
Unit:: None
Level:: Expert
Group:: THREADS
Search:: THREADS_MAX

Number of threads in outer loops

Number of OpenMP threads in outer loops.

Note

Syntax:

THREADS_MAX [INTEGER]

Example:

THREADS_MAX 4

THREADS_NUM_FFTBOXES

Type:: Integer
Default:: Unknown
Unit:: None
Level:: Expert
Group:: THREADS
Search:: THREADS_NUM_FFTBOXES

Number of threads to use in OpenMP-parallel FFTs

Number of threads to use in OpenMP-parallel FFTs.

Note

Syntax:

THREADS_NUM_FFTBOXES [INTEGER]

Example:

THREADS_NUM_FFTBOXES 4

THREADS_NUM_MKL

Type:: Integer
Default:: 1
Unit:: None
Level:: Expert
Group:: THREADS
Search:: THREADS_NUM_MKL

Number of threads to use in OpenMP-parallel MKL operations

The number of threads to use in MKL routines (matrix-matrix multiplications, inverses, diagonalisations etc.). ONETEP must be compiled against Intel’s MKL library with the compile flag -DMKLOMP. Currently only used in the calculation of electron transmission.

Note

Syntax:

THREADS_NUM_MKL [INTEGER]

Example:

THREADS_NUM_MKL 2

THREADS_PER_CELLFFT

Type:: Integer
Default:: Unknown
Unit:: None
Level:: Expert
Group:: THREADS
Search:: THREADS_PER_CELLFFT

Number of threads to use in OpenMP-parallel FFTs on simulation cell

Number of threads to use in OpenMP-parallel FFTs on simulation cell.

Note

Syntax:

THREADS_PER_CELLFFT [INTEGER]

Example:

THREADS_PER_CELLFFT 4

THREADS_PER_FFTBOX

Type:: Integer
Default:: 1
Unit:: None
Level:: Expert
Group:: THREADS
Search:: THREADS_PER_FFTBOX

Number of nested threads used for FFT box operations.

Number of nested threads used for FFT box operations. This kind of threading requires an OpenMP-enabled version of the FFTW library. Otherwise, this functionality should be disabled via the FFTW3_NO_OMP compilation flag.

Note

Syntax:

THREADS_PER_FFTBOX [INTEGER]

Example:

THREADS_PER_FFTBOX 2

THREADS_PRECOND

Type:: Integer
Default:: Unknown
Unit:: None
Level:: Expert
Group:: THREADS
Search:: THREADS_PRECOND

Number of threads to use in preconditioning

TIMINGS_LEVEL

Type:: Integer
Default:: 1
Unit:: None
Level:: Intermediate
Group:: None
Search:: TIMINGS_LEVEL

Level of timings output: 0(none) 1(procs summary), 2(proc details)

Specifies the amount of detail in the timing information collected:0 - total time only reported1 - timings for routines averaged across all processors2 - timings for routines on all processors individually

Note

Syntax:

TIMINGS_LEVEL [Integer]

Example:

TIMINGS_LEVEL 0

TIMINGS_ORDER

Type:: String
Default:: ‘TIME’
Unit:: None
Level:: Intermediate
Group:: None
Search:: TIMINGS_ORDER

Sorting order of timings

TRIMMED_BOXES_OUTPUT_DETAIL

Type:: String
Default:: ‘DEFAULT’
Unit:: None
Level:: Expert
Group:: None
Search:: TRIMMED_BOXES_OUTPUT_DETAIL

Output detail for trimmed boxes.

TRIMMED_BOXES_THRESHOLD

Type:: Double-Precision
Default:: Unknown
Unit:: None
Level:: Expert
Group:: None
Search:: TRIMMED_BOXES_THRESHOLD

Threshold for trimming in fast density and locpot ints.

TSSEARCH_CG_MAX_ITER

Type:: Integer
Default:: 20
Unit:: None
Level:: Expert
Group:: TS
Search:: TSSEARCH_CG_MAX_ITER

Specifies maximum number of CG steps

Specifies the maximum number of conjugate gradients iterations for the transition state search.

Note

Syntax:

TSSEARCH_CG_MAX_ITER [Integer]

Example:

TSSEARCH_CG_MAX_ITER 30

TSSEARCH_DISP_TOL

Type:: Physical
Default:: 0.01
Unit:: bohr
Level:: Intermediate
Group:: TS
Search:: TSSEARCH_DISP_TOL

Displacement tolerance for TS search

Specifies atomic displacement tolerance used as one of the criteria for convergence of a transition state search. The positions of all atoms must change by less than this tolerance to satisfy this criterion.

Note

Syntax:

TSSEARCH_DISP_TOL [Value] [Unit]

Example:

TSSEARCH_DISP_TOL 1.0e-3 nm

TSSEARCH_ENERGY_TOL

Type:: Physical
Default:: 1e-05
Unit:: hartree
Level:: Intermediate
Group:: TS
Search:: TSSEARCH_ENERGY_TOL

Energy tolerance for TS search

Specifies the tolerance for enthalpy per atom over one NEB step for convergence.

Note

Syntax:

TSSEARCH_ENERGY_TOL [Value] [Unit]

Example:

TSSEARCH_ENERGY_TOL 0.2 meV

TSSEARCH_FORCE_TOL

Type:: Physical
Default:: 0.005
Unit:: ha/bohr
Level:: Intermediate
Group:: TS
Search:: TSSEARCH_FORCE_TOL

Force tolerance for TS search

Specifies the tolerance for maximum atomic force as a criterion for transition state search convergence. Note that units involving a forward slash (/) must be quoted as in the example below.

Note

Syntax:

TSSEARCH_FORCE_TOL [Value] [Unit]

Example:

TSSEARCH_FORCE_TOL 0.05 'ev/ang'

TSSEARCH_LSTQST_PROTOCOL

Type:: String
Default:: ‘LSTMAXIMUM’
Unit:: None
Level:: Intermediate
Group:: TS
Search:: TSSEARCH_LSTQST_PROTOCOL

Specifies LSTQST protocol

Specifies the protocol for transition state search with the LSTQST method, currently one of LSTMAXIMUM , HALGREN-LIPSCOMB , LST/OPTIMIZATION , COMPLETELSTQST or QST/OPTIMIZATION .

Note

Syntax:

TSSEARCH_LSTQST_PROTOCOL [Text]

Example:

TSSEARCH_LSTQST_PROTOCOL LST/OPTIMIZATION

TSSEARCH_METHOD

Type:: String
Default:: ‘LSTQST’
Unit:: None
Level:: Intermediate
Group:: TS
Search:: TSSEARCH_METHOD

Specifies method to be used for TS search (e.g., LSTQST

Specifies the method for transition state search, LSTQST or NEB . If NEB is used, NUM_IMAGES should also be specified to set the number of NEB beads.

Note

Syntax:

TSSEARCH_METHOD [Text]

Example:

TSSEARCH_METHOD NEB

TSSEARCH_QST_MAX_ITER

Type:: Integer
Default:: 5
Unit:: None
Level:: Expert
Group:: TS
Search:: TSSEARCH_QST_MAX_ITER

Specifies maximum number of QST steps

Specifies the maximum number of QST iterations for the transition state search.

Note

Syntax:

TSSEARCH_QST_MAX_ITER [Integer]

Example:

TSSEARCH_QST_MAX_ITER 10

TURN_OFF_EWALD

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: TURN_OFF_EWALD

Omit Ewald term from energies and forces

Elides the calculation of Ewald energy and force terms in the calculation. This is potentially useful in properties calculations, where the Ewald terms are known already from the singlepoint calculation and you don’t want to spend time to recalculate them again.

Note

Syntax:

TURN_OFF_EWALD [Boolean]

Example:

TURN_OFF_EWALD T

TURN_OFF_HARTREE

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: TURN_OFF_HARTREE

Omit Hartree terms

UPF_KEY_DEBUG

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: UPF_HANDLER
Search:: UPF_KEY_DEBUG

Print info used to search for data in UPF PP file.

UPF_PRINT_VALUES

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: UPF_HANDLER
Search:: UPF_PRINT_VALUES

Print values read from a UPF PP file.

USE_CMPLX_NGWFS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: GENERAL
Search:: USE_CMPLX_NGWFS

specify to use complex valued NGWFs

USE_CORE_KE_DENSITY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: USE_CORE_KE_DENSITY

Are pseudopotentials including KE core density present?

USE_EMFT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: USE_EMFT

Do an embedding mean field theory calculation

USE_EMFT_FOLLOW

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: USE_EMFT_FOLLOW

Do an EMFT calculation after a regular NGWF optimisation

USE_EMFT_LNV_ONLY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: USE_EMFT_LNV_ONLY

Do an LNV only EMFT calculation

USE_SPACE_FILLING_CURVE

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: None
Search:: USE_SPACE_FILLING_CURVE

Re-arrange atoms according to space-filling curve

Use a Hilbert space-filling curve to distribute the atoms among processors in a parallel calculation.

Note

Syntax:

USE_SPACE_FILLING_CURVE [Logical]

Example:

USE_SPACE_FILLING_CURVE F

USE_SPH_HARM_ROT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: SPH_HARM_ROT
Search:: USE_SPH_HARM_ROT

Initialize spherical harmonic rotation module. Not needed in normal use, as this should be done automatically.

When True, manually activate the sph_harm_rotation (spherical harmonic rotation) module (used to evaluate the metric matrix in the 2Dn-1Da scheme for spherical wave metric matrix evaluation). In normal operation this is not necessary, since the module will be activated if it is detected that spherical harmonic rotation is required. Setting this to False has no effect, since the option will be overridden if ONETEP detects that the module is needed, anyway.

Note

Syntax:

USE_SPH_HARM_ROT [Boolean]

Example:

USE_SPH_HARM_ROT T

USE_SYMMETRY

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: USE_SYMMETRY

Turn on symmetry or not

USE_TIME_REVERSAL

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: None
Search:: USE_TIME_REVERSAL

Use TRS to reduce k-points or not

VDW_BC

Type:: String
Default:: ‘’
Unit:: None
Level:: Expert
Group:: VDW
Search:: VDW_BC

3 character string defining BCs for van der Waals interactions along each lattice vector. ‘O’ for open, ‘P’ for periodic.

VDW_DCOEFF

Type:: Double-Precision
Default:: -1.0
Unit:: None
Level:: Expert
Group:: VDW
Search:: VDW_DCOEFF

Replacement VDW damping coefficient

Overrides the damping constant associated with a damping function.

Note

Syntax:

VDW_DCOEFF [Real]

Example:

VDW_DCOEFF 11

VDW_PARAMS

Type:: Block
Default:: None
Unit:: None
Level:: Expert
Group:: VDW
Search:: VDW_PARAMS

Replacement VDW parameters (atomic number, c6coeff, radzero, neff)

This option allows the user to specify parameters for elements and functionals for which values are not given. The atom-dependent variables C6_i (used to calculate C6_ij),R0_i (related to the atomic vdW radius of an atom i), and n_eff (used in the calculation of C6_ij for all damping functions excluding the D2 correction of Grimme) are modified using the VDW_PARAMS block. This override block applies the parameter changes to atoms by their atomic number (nzatom).

Note

Syntax:

%BLOCK VDW_PARAMS
 nzatom_1 c6coeff_1 radzero_1 neff_1
 nzatom_2 c6coeff_2 radzero_2 neff_2
 ......
%ENDBLOCK VDW_PARAMS

Example:

For example, to override the disp ersion parameters asso ciated with nitrogen:

%BLOCK VDW_PARAMS

! nzatom, c6coeff, radzero, neff

7 21.1200 2.6200 2.51

%ENDBLOCK VDW_PARAMS

VDW_RADIAL_CUTOFF

Type:: Physical
Default:: 100.0
Unit:: bohr
Level:: Intermediate
Group:: VDW
Search:: VDW_RADIAL_CUTOFF

Radial cutoff for van der Waals interactions

VELOCITIES

Type:: Block
Default:: None
Unit:: None
Level:: Basic
Group:: None
Search:: VELOCITIES

Initial velocities for each atom

WRITE_CONVERGED_DK_NGWFS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: IO
Search:: WRITE_CONVERGED_DK_NGWFS

Only write Density Kernel and NGWFs upon convergence of NGWF optimisation

Specifies that the density kernel and NGWF output files should only be written at the end of a converged calculation, rather than after every iteration.

Note

Syntax:

WRITE_CONVERGED_DKNGWFS [Logical]

Example:

write_converged_dkngwfs T

WRITE_DENSITY_PLOT

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Basic
Group:: IO
Search:: WRITE_DENSITY_PLOT

Write the charge density in plotting format

Specifies that the charge density, electrostatic potential and spin density (if appropriate) be written out for plottingif properties are requested.

Note

Syntax:

WRITE_DENSITY_PLOT [Logical]

Example:

WRITE_DENSITY_PLOT F

WRITE_DENSKERN

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: IO
Search:: WRITE_DENSKERN

Write density kernel restart information

Write the density kernel to disk. If the input filename is rootname.dat then the density kernel filename is rootname.denskern .

Note

Syntax:

WRITE_DENSKERN [Logical]

Example:

WRITE_DENSKERN F

WRITE_FORCES

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: IO
Search:: WRITE_FORCES

Write ionic forces

Include the forces in the output of a single point energy calculation.

Note

Syntax:

WRITE_FORCES [Logical]

Example:

WRITE_FORCES T

WRITE_HAMILTONIAN

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: IO
Search:: WRITE_HAMILTONIAN

Save current Hamiltonian matrix in a file

Write the Hamiltonian matrix on a .ham file. Currently, only used in EDFT calculations. Set to true if a calculation is intended to be restarted at some point in the future.

Note

Syntax:

WRITE_HAMILTONIAN [Logical]

Example:

WRITE_HAMILTONIAN T

WRITE_INITIAL_RADIAL_NGWFS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: None
Search:: WRITE_INITIAL_RADIAL_NGWFS

Controls output of radial NGWF plots from atomsolver

Whether to write a file for each species that contains the initial NGWFs as output from the atomsolver. Format is column 1 is position (in bohr), columns 2-N_shells+1 are the PAO wavefunctions for each of the N_shells, that will be used to initialise the NGWFs

Note

Syntax:

WRITE_INITIAL_RADIAL_NGWFS [Logical]

Example:

write_initial_ngwfs T

WRITE_MAX_L

Type:: Integer
Default:: 3
Unit:: None
Level:: Intermediate
Group:: IO
Search:: WRITE_MAX_L

Maximum angular momentum number when writing in SW representation

Specifies the maximum angular momentum of the spherical waves (l number) when writing to file.

Note

Syntax:

WRITE_MAX_L [Integer]

Example:

WRITE_MAX_L 2

WRITE_NBO

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: NBO
Search:: WRITE_NBO

Performs Natural Population Analysis and writes a FILE.47 input for GENNBO

Enables Natural Population Analysis (NPA) and writing of gennbo input file seedname_nao_nbo.47

Note

Syntax:

WRITE_NBO [Logical]

Example:

WRITE_NBO T

WRITE_NGWF_GRAD_PLOT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: IO
Search:: WRITE_NGWF_GRAD_PLOT

Write NGWF Gradients in plotting format

WRITE_NGWF_GRAD_RADIAL

Type:: Integer
Default:: 0
Unit:: None
Level:: Basic
Group:: IO
Search:: WRITE_NGWF_GRAD_RADIAL

Write NGWFs gradients radial distributions

WRITE_NGWF_PLOT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: IO
Search:: WRITE_NGWF_PLOT

Write NGWFs in plotting format

Write out NGWFs for species listed in the SPECIES_NGWF_PLOT to disk for plotting during a single point energy calculation, in the cube and/or .grd formats as requested.

Note

Syntax:

WRITE_NGWF_PLOT [Logical]

Example:

WRITE_NGWF_PLOT T

WRITE_NGWF_PLOT_EVERY_IT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: IO
Search:: WRITE_NGWF_PLOT_EVERY_IT

Write NGWFs in plotting format at every iteration

WRITE_NGWF_RADIAL

Type:: Integer
Default:: 0
Unit:: None
Level:: Basic
Group:: IO
Search:: WRITE_NGWF_RADIAL

Write NGWFs radial distributions

WRITE_OVERLAP

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Expert
Group:: IO
Search:: WRITE_OVERLAP

Save current Overlap matrix in a file

WRITE_PARAMS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: IO
Search:: WRITE_PARAMS

Output runtime parameters at startup

WRITE_POLARISATION_PLOT

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Intermediate
Group:: IO
Search:: WRITE_POLARISATION_PLOT

Write the polarisation density in plotting format

WRITE_POSITIONS

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Basic
Group:: IO
Search:: WRITE_POSITIONS

Write ionic positions each geometry or MD step

WRITE_RADIAL_SMEAR

Type:: Physical
Default:: 0.01
Unit:: bohr
Level:: Basic
Group:: IO
Search:: WRITE_RADIAL_SMEAR

Define the gaussian smearing used for writing radial distributions

WRITE_RADIAL_STEP

Type:: Physical
Default:: 0.005
Unit:: bohr
Level:: Basic
Group:: IO
Search:: WRITE_RADIAL_STEP

Define the grid step used for writing radial distributions

WRITE_SW_NGWFS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: IO
Search:: WRITE_SW_NGWFS

Write NGWFs restart information in spherical waves representation

Write the NGWFs to disk in spherical waves decomposition. If the input filename is rootname.dat then the NGWFs filename is rootname.sw_ngwfs .

Note

Syntax:

WRITE_SW_NGWFS [Logical]

Example:

WRITE_SW_NGWFS T

WRITE_TIGHTBOX_NGWFS

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: IO
Search:: WRITE_TIGHTBOX_NGWFS

Write in universal tightbox NGWFs restart information

Write the NGWFs to disk. If the input filename is rootname.dat then the NGWFs filename is rootname.tightbox_ngwfs .

Note

Syntax:

WRITE_TIGHTBOX_NGWFS [Logical]

Example:

WRITE_TIGHTBOX_NGWFS F

WRITE_VELOCITIES

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: IO
Search:: WRITE_VELOCITIES

Write ionic velocities each MD step

WRITE_XYZ

Type:: Boolean
Default:: FALSE
Unit:: None
Level:: Basic
Group:: IO
Search:: WRITE_XYZ

Output coordinates in .xyz file

Write the atom coordinates to disk as an .xyz file

Note

Syntax:

WRITE_XYZ [Logical]

Example:

WRITE_XYZ T

WRITE_XYZ_LATTICE

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Basic
Group:: IO
Search:: WRITE_XYZ_LATTICE

If .xyz files are produce, output cell lattice in comment

XC_FUNCTIONAL

Type:: String
Default:: ‘LDA’
Unit:: None
Level:: Basic
Group:: XC
Search:: XC_FUNCTIONAL

Exchange-correlation functional

Specifies the exchange-correlation functional to use, currently one of: LDA - default local (spin) density approximation, currently CAPZ GGA - default generalized gradient approximation, currently RPBE CAPZ - Perdew-Zunger parameterization [Phys. Rev. B 23, 5048 (1981)] of the Ceperley-Alder Monte Carlo data [Phys. Rev. Lett. 45, 566 (1980)] and Gell-Mann-Brueckner expansion [Phys. Rev. 106, 364 (1957)] PW92 - Perdew and Wang 1992 LDA [Phys. Rev. B 45, 13244 (1992)] VWN - Vosko, Wilk and Nusair parameterization [Phys. Rev. B 22, 3812 (1980)] of the LDA PW91 - Perdew and Wang GGA [Phys. Rev. B 45, 13244 (1992)] PBE - Perdew, Burke and Ernzerhof GGA [Phys. Rev. Lett. 77, 3865 (1996) and Erratum] REVPBE - revised PBE by Zhang and Yang [Phys. Rev. Lett. 80, 890 (1998)] RPBE - revised PBE by Hammer, Hansen and Norskov [Phys. Rev. B 59, 7413 (1999)] PBESOL - revised PBE for solids by Perdew et al. [Phys. Rev. Lett. 100, 136406 (2008)] BLYP -Becke 88 + LYP (Lee, Yang, Parr) GGA [Phys. Rev. A 38, 3098 (1988); Phys. Rev. B 37, 785 (1988)] XLYP - Xu and Goddard GGA [PNAS 101, 2673 (2004)] OPTB88 - X (OPTB88), C (LDA), vdW (vdW-DF 1) - J. Klimes et al. [J. Phys. Cond. Mat. 22 (2010)] OPTPBE - X (OPTPBE), C (LDA), vdW (vdW-DF 1) - J. Klimes et al. [J. Phys. Cond. Mat. 22 (2010)] VDWDF - X (revPBE), C (LDA), vdW (vdW-DF 1) - M. Dion et al. [Phys. Rev. Lett. (2004)] VDWDF2 - X (rPW86), C (LDA), vdW (vdW-DF 2) - K. Lee et al. [Phys. Rev. B (2010)] VV10 - X (rPW86), C (PBE), vdW (rVV10) - O. A. Vydrov et al. [J. Chem. Phys. (2010)]; R. Sabatini et al. [Phys. Rev. B (2013)] AVV10S - X (AM05), C (AM05), vdW (rVV10-sol) - T. Bjorkman [Phys. Rev. B (2012)]

Note

Syntax:

XC_FUNCTIONAL [Text]

Example:

XC_FUNCTIONAL PBE

XC_INITIAL_FUNCTIONAL

Type:: String
Default:: ‘PBE’
Unit:: None
Level:: Expert
Group:: XC
Search:: XC_INITIAL_FUNCTIONAL

Use an alternative XC functional when calculating XC energy for initial guess. Only available when XC_FUNCTIONAL is a meta-GGA. Default: ‘PBE’. To omit XC when computing initial guess set to ‘NONE’.

XC_MINTAU

Type:: Double-Precision
Default:: None
Unit:: None
Level:: Expert
Group:: XC
Search:: XC_MINTAU

The minimum threshold for tau (the kinetic energy density): this is typically used to determine the cutoff where expressions containing 1/tau in the XC energy and potential functions are set to zero, to avoid numerical issues

ZERO_TOTAL_FORCE

Type:: Boolean
Default:: TRUE
Unit:: None
Level:: Expert
Group:: GENERAL
Search:: ZERO_TOTAL_FORCE

Subtract avg force to ensure Newton’s 3rd law holds

Forces the total ionic force to be zero by subtracting the average ionic force from all ionic forces.

Note

Syntax:

ZERO_TOTAL_FORCE [Logical]

Example:

ZERO_TOTAL_FORCE F