Input File Keywords

Two scripts use input files in gpaw-tools. One of them is the main DFT script gpawsolve.py, and the other is the MD script asapsolve.py. You can find the keyword lists of each script below:

`gpawsolve.py` Keyword List

General Keywords: Mode, Geo_optim, Elastic_calc, DOS_calc, Band_calc, Density_calc, Optical_calc, MPI_cores, Energy_min, Energy_max

Geometric Optimization Keywords: Optimizer, Max_F_tolerance, Max_step, Alpha, Damping, Fix_symmetry, Relax_cell

Electronic Calculations Keywords: Cut_off_energy, Ground_kpts_density, Ground_kpts_x, Ground_kpts_y, Ground_kpts_z, Ground_gpts_density, Ground_gpts_x, Ground_gpts_y, ground_gpts_z, Gamma, Band_path, Band_npoints, Setup_params, XC_calc, Ground_convergence, Band_convergence, DOS_convergence, Occupations, Mixer_type DOS_npoints, DOS_width, Spin_calc, Magmom_per_atom, Refine_grid, Total_charge

Phonon Calculations Keywords: Phonon_PW_cutoff, Phonon_kpts_x, Phonon_kpts_y, Phonon_kpts_z, Phonon_supercell, Phonon_displacement, Phonon_path, Phonon_npoints, Phonon_acoustic_sum_rule

GW Calculations Keywords: GW_calc_type, GW_kpoints_list, GW_truncation, GW_cut_off_energy, GW_valence_band_no, GW_conduction_band_no, GW_PPA, GW_q0_correction, GW_nblocks_max, GW_interpolate_band

Optical Calculations Keywords: Opt_calc_type, Opt_shift_en, Opt_BSE_valence, Opt_BSE_conduction, Opt_BSE_min_en, Opt_BSE_max_en, Opt_BSE_num_of_data, Opt_num_of_bands, Opt_FD_smearing, Opt_eta, Opt_domega0, Opt_omega2, Opt_cut_of_energy, Opt_nblocks

General Keywords

Mode

Keyword type

String

Description

This keyword controls the running mode of the GPAW. Available options are:

PW
PW-GW
LCAO
FD

Default

Example

Mode = ‘PW’

Geo_optim

Keyword type

Logical

Description

This keyword controls the execution of geometric optimization. Available options are:

True
False

Users can implement a filter for the optimization of supercells and atoms with the keyword Relax_cell. More information about whichstrain.

Default

True

Example

Geo_optim = False

Elastic_calc

Keyword type

Logical

Description

This keyword controls whether or not the Elastic calculations are performed. Available options are:

True
False

Default

False

Example

Elastic_calc = True

DOS_calc

Keyword type

Logical

Description

This keyword controls whether or not the DOS calculations are performed. Available options are:

True
False

Default

False

Example

DOS_calc = True

Band_calc

Keyword type

Logical

Description

This keyword controls whether or not the Band calculations are performed. Available options are:

True
False

Default

False

Example

Band_calc = False

Density_calc

Keyword type

Logical

Description

This keyword controls whether or not electron density calculations are performed. Available options are:

True
False

Default

False

Example

Density_calc = True

Optical_calc

Keyword type

Logical

Description

This keyword controls whether or not the optical calculations are performed. It must be used independently from DOS_calc, Band_calc, and Density_calc. Please visit the examples directory for the example usage. Available options are:

True
False

Default

False

Example

Optical_calc = False

MPI_cores

Keyword type

Integer

Description

This keyword controls the number of cores used in the calculation. This parameter is not used with gpawsolve.py. It is only needed for the gg.py. NOTE: gg.py can run gpawsolve.py with only the mpirun -np <corenumber> command. Therefore, you can run only half of your thread number for CPUs with hyperthreading support. In the future, gg.py will have an option for threads. Please control this variable in the future.

Default

Example

MPI_cores = 4

Energy_min

Keyword type

Integer

Description

This keyword controls the minimum energy value for the drawn figures of band structure and DOS. The unit is eV.

Default

-5

Example

Energy_min = -10 # eV

Energy_max

Keyword type

Integer

Description

This keyword controls the maximum energy value for the drawn figures of band structure and DOS. The unit is eV.

Default

Example

Energy_max = 10 # eV

Geometric Optimization Keywords

Optimizer

Keyword type

String

Description

This keyword controls the energy minimization algorithm for the geometry optimization. Available options are:

LBFGS
FIRE

Default

LBFGS

Example

Optimizer = ‘FIRE’

Max_F_tolerance

Keyword type

Float

Description

This keyword controls the maximum force tolerance in BFGS-type geometry optimization. Unit is eV/Ang.

Default

0.05

Example

Max_F_tolerance = 0.05 # eV/Ang

Max_step

Keyword type

Float

Description

This keyword controls how far a single atom is allowed to move. The default is 0.2 Ang.

Default

0.2

Example

Max_step = 0.2 # Ang

Alpha

Keyword type

Float

Description

Initial guess for the Hessian (curvature of energy surface)

Default

70.0

Example

Alpha = 70.0

Damping

Keyword type

Float

Description

The calculated step is multiplied by this number before being added to the positions.

Default

1.0

Example

Damping = 1.0

Fix_symmetry

Keyword type

Logical

Description

This keyword controls the preserving of the spacegroup symmetry during optimization. Available options are:

True
False

Default

False

Example

Fix_symmetry = True

Relax_cell

Keyword type

Python List of Logical Values

Description

This keyword controls which components of strain will be relaxed. Six independent components indicate whether the strain is relaxed or not. Here:

True = relax to zero
False = fixed

These six independent components are in order:

EpsilonX
EpsilonY
EpsilonZ
ShearYZ
ShearXZ
ShearXY

IMPORTANT: This keyword is only working when Geo_optim = True and under PW mode. This feature is not implemented in LCAO mode.

Default

[False, False, False, False, False, False]

Example

Relax_cell = [True, True, False, False, False, False] #For an x-y 2D nanosheet, only the first 2 components will be true

Electronic Calculations Keywords

Cut_off_energy

Keyword type

Integer

Description

This keyword controls the plane wave cut-off energy value. The unit is eV. It can be used in PW mode.

Default

340 eV

Example

Cut_off_energy = 500 # eV

Ground_kpts_density

Keyword type

Float

Description

This keyword controls k-point density. It is deactivated normally. The Monkhorst-Pack mesh is used with the Ground_kpts_x, Ground_kpts_y, and Ground_kpts_z variables. If Ground_kpts_density is included in an input file, the Ground_kpts_x, Ground_kpts_y, and Ground_kpts_z variables will be ignored automatically. The unit is pts per Å^-1.

Default

Not used in default.

Example

Ground_kpts_density = 2.5 # pts per Å^-1

Ground_kpts_x

Keyword type

Integer

Description

This keyword controls the number of k-points in the x direction. If Ground_kpts_density is included in an input file, the Ground_kpts_x variable will be ignored automatically. The unit is the number of points.

Default

Example

Ground_kpts_x = 5

Ground_kpts_y

Keyword type

Integer

Description

This keyword controls the number of k-points in the y direction. If Ground_kpts_density is included in an input file, the Ground_kpts_y variable will be ignored automatically. The unit is the number of points.

Default

Example

Ground_kpts_y = 5

Ground_kpts_z

Keyword type

Integer

Description

This keyword controls the number of k-points in the z-direction. If Ground_kpts_density is included in an input file, the Ground_kpts_z variable will be ignored automatically. The unit is the number of points.

Default

Example

Ground_kpts_z = 5

Ground_gpts_density

Keyword type

Float

Description

This keyword controls g-point density (LCAO only). If Ground_gpts_density is included in an input file, the Ground_gpts_x, Ground_gpts_y, and Ground_gpts_z variables will be ignored automatically. The unit is pts per Å.

Default

0.2.

Example

Ground_gpts_density = 0.2 # pts per Å^-1

Ground_gpts_x

Keyword type

Integer

Description

This keyword controls the number of grid points in the x direction (LCAO only). If Ground_gpts_density is included in an input file, the Ground_gpts_x variable will be ignored automatically. The unit is the number of points.

Default

Example

Ground_gpts_x = 8

Ground_gpts_y

Keyword type

Integer

Description

This keyword controls the number of grid points in the y direction (LCAO only). If Ground_gpts_density is included in an input file, the Ground_gpts_y variable will be ignored automatically. Unit is the number of points.

Default

Example

Ground_gpts_y = 8

Ground_gpts_z

Keyword type

Integer

Description

This keyword controls the number of grid points in the z direction (LCAO only). If Ground_gpts_density is included in an input file, the Ground_gpts_z variable will be ignored automatically. The unit is the number of points.

Default

Example

Ground_gpts_z = 8

Gamma

Keyword type

Logical

Description

This keyword controls the inclusion of Gamma point in band calculations. Available options are:

True
False

Default

True

Example

Gamma = False

Band_path

Keyword type

String

Description

This keyword controls the path of high-symmetry points in the band structure diagram. Use ‘G’ for the Gamma point.

Default

‘LGL’

Example

Band_path = ‘GMKG’

Band_npoints

Keyword type

Integer

Description

This keyword controls the number of points between the first and the last high symmetry points.

Default

Example

Band_npoints = 51

Setup_params

Keyword type

Python dictionary

Description

This keyword controls the implementation of setup parameters on the related orbitals of related elements. For none, use {}. More information can be found here. The unit is eV.

Default

{}

Example

Setup_params = {‘N’: ‘:p,6.0’} # eV

XC_calc

Keyword type

String

Description

This keyword controls the which exchange-correlation functional is used in the calculation. Available options are:

LDA
PBE
GLLBSC (-)
revPBE
RPBE
HSE03 (-)
HSE06 (-)
B3LYP
PBE0

(-): Relax_cell keyword must be [False, False, False, False, False, False]

Because GPAW uses libxc, many exchange-correlation functionals are available. However, the above functionals are used and tested successfully with gpaw-tools. Please try other possible functionals, let us know, and send us input files.

Default

LDA

Example

XC_calc = ‘PBE’

Ground_convergence

Keyword type

Python dictionary

Description

This keyword controls the convergence parameters for the ground-state calculations. For default, use {}.

Default

{‘energy’: 0.0005, # eV / electron ‘density’: 1.0e-4, # electrons / electron ‘eigenstates’: 4.0e-8, # eV^2 / electron ‘forces’: np.inf, ‘bands’: None, ‘maximum iterations’: None}

Example

Ground_convergence = {‘energy’: 0.005} # eV

Band_convergence

Keyword type

Python dictionary

Description

This keyword controls the convergence parameters for the band calculations.

Default

{‘bands’:8}

Example

Band_convergence = {‘bands’:8, ‘eigenstates’: 1.0e-8}

DOS_convergence

Keyword type

Python dictionary

Description

This keyword controls the convergence parameters for the DOS calculations.

Default

{}

Example

DOS_convergence = {‘maximum iterations’: 100}

Occupations

Keyword type

Python dictionary

Description

This keyword controls the smearing of the occupation numbers. You can use 4 types:

improved-tetrahedron-method
tetrahedron-method
fermi-dirac
marzari-vanderbilt

Default

{‘name’: ‘fermi-dirac’, ‘width’: 0.05}

Example

Occupations = {‘name’: ‘marzari-vanderbilt’, ‘width’: 0.2}

Mixer_type

Keyword type

Python import

Description

This keyword controls a number of density mixing possibilities. Detailed information can be found on GPAW’s webpage about density mixing.

You can use

Mixer()
MixerSum()
MixerDif()

You need to import these modules in the input file:

from gpaw import Mixer

from gpaw import MixerSum

from gpaw import MixerDif

The values of mixer modules correspond (beta, nmaxold, weight). If you have convergence problems, you can try (0.02, 5, 100) and (0.05, 5, 50)

Default

MixerSum(0.1,3,50)

Example

Mixer_type = Mixer(0.02, 5, 100)

DOS_npoints

Keyword type

Integer

Description

This keyword controls the number of data points for DOS data:

Default

501

Example

DOS_npoints = 1001

DOS_width

Keyword type

Float

Description

This keyword controls the width of Gaussian smearing in DOS calculation. Use 0.0 for linear tetrahedron interpolation.

Default

0.1

Example

DOS_width = 0.0 #Using tetrahedron interpolation

Spin_calc

Keyword type

Logical

Description

This keyword controls the inclusion of spin-based calculations. Please do not forget to set the Magmom_per_atom variable. Available options are:

True
False

Default

False

Example

Spin_calc = True

Magmom_per_atom

Keyword type

Float

Description

This keyword controls the value of the magnetic moment of each atom. Please do not forget to set the Spin_calc variable to True. The unit is μB.

Default

1.0

Example

Magmom_per_atom = 1.0

Total_charge

Keyword type

Float

Description

This keyword controls the value of the total charge of the investigated system. The unit is the electron charge. It can be given as positive and negative.

Default

0.0

Example

Magmom_per_atom = 1.0

Phonon Calculations Keywords

Phonon_PW_cutoff

Keyword type

Integer

Description

This keyword controls the cut-off energy in phonon calculations. The unit is eV.

Default

400

Example

Phonon_PW_cutoff = 350 #eV

Phonon_kpts_x

Keyword type

Integer

Description

This keyword controls the number of k-points in the x-direction for the phonon calculations.

Default

Example

Phonon_kpts_x = 5

Phonon_kpts_y

Keyword type

Integer

Description

This keyword controls the number of k-points in the y-direction for the phonon calculations.

Default

Example

Phonon_kpts_y = 5

Phonon_kpts_z

Keyword type

Integer

Description

This keyword controls the number of k-points in the z-direction for the phonon calculations.

Default

Example

Phonon_kpts_z = 5

Phonon_supercell

Keyword type

NumPy Array

Description

This keyword represents the supercell that will be used in the phonon calculations.

Default

np.diag([2, 2, 2])

Example

Phonon_supercell = np.diag([3, 2, 2]) # 3 units in x direction and 2 units in y and z directions.

Phonon_displacement

Keyword type

Float

Description

The displacements are to be introduced to the supercell. The unit is Angstrom.

Default

1e-3

Example

Phonon_displacement = 5e-3 # Angstrom

Phonon_path

Keyword type

String

Description

This keyword controls the band path for phonon calculations

Default

LGL

Example

Phonon_path = ‘XGLG’

Phonon_npoints

Keyword type

Integer

Description

This keyword controls the number of points between high symmetry points for the phonon calculations.

Default

Example

Phonon_npoints = 301

Phonon_acoustic_sum_rule

Keyword type

Boolean

Description

This keyword controls whether the acoustic sum rule will be applied or not in the phonon calculations.

Default

True

Example

Phonon_acoustic_sum_rule = True

GW Calculations Keywords

GW_calc_type

Keyword type

String

Description

This keyword controls the type of GW calculation. Available options are:

GW0
G0W0

Default

GW0

Example

GW_calc_type = ‘GW0’

GW_kpoints_list

Keyword type

NumPy Array

Description

This keyword represents the k-point coordinates for the GW calculation.

Default

np.array([[0.0, 0.0, 0.0], [1 / 3, 1 / 3, 0], [0.0, 0.0, 0.0]])

Example

GW_kpoints_list = np.array([[0.0, 0.0, 0.0], [1 / 3, 1 / 3, 0], [0.0, 0.0, 0.0]])

GW_truncation

Keyword type

NumPy Array

Description

This keyword controls the truncation of Coulomb potential for the GW calculations. Available options are:

None
2D
1D
0D
wigner-seitz

Default

None

Example

GW_truncation = ‘2D’

GW_cut_off_energy

Keyword type

Integer

Description

This keyword controls the cut-off energy value for the GW calculations. The unit is eV.

Default

50 eV

Example

GW_cut_off_energy = 50

GW_valence_band_no

Keyword type

Integer

Description

This keyword controls the number of the band for the valence band for GW calculations.

Default

8 (Default value is not a general value. Please find the correct band for your calculation.)

Example

GW_valence_band_no = 8

GW_conduction_band_no

Keyword type

Integer

Description

This keyword controls the number of the band for the conduction band for GW calculations.

Default

18 (Default value is not a general value. Please find the correct band for your calculation.)

Example

GW_conduction_band_no = 18

GW_PPA

Keyword type

Logical

Description

This keyword controls the usage of Plasmon Pole Approximation (PPA) for GW calculations.

Default

True

Example

GW_PPA = True

GW_q0_correction

Keyword type

Logical

Description

This keyword controls the usage of analytic correction to the q=0 contribution applicable to 2D systems.

Default

True

Example

GW_q0_correction = True

GW_nblocks_max

Keyword type

Logical

Description

This keyword controls the behavior of cutting chi0 into as many blocks as possible to reduce the memory requirement as much as possible.

Default

True

Example

GW_nblocks_max = True

GW_interpolate_band

Keyword type

Logical

Description

This keyword controls the behavior of drawing the band by interpolating the values between the points.

Default

True

Example

GW_interpolate_band = True

Optical Calculations Keywords

Opt_calc_type

Keyword type

String

Description

This keyword controls the optical calculation type: random phase approximation (RPA) or Bethe-Salpeter Equation (BSE).

Default

BSE

Example

Opt_calc_type = ‘BSE’

Opt_shift_en

Keyword type

Float

Description

This keyword adds a shift to energy values. Unit is eV. Works on BSE calculations only!

Default

0.0

Example

Opt_shift_en = 1.0 #eV

Opt_BSE_valence

Keyword type

Sequence of integers

Description

This keyword shows the valence bands that will be used in the BSE calculation.

Default

range(0,3)

Example

Opt_BSE_valence = range(120,124)

Opt_BSE_conduction

Keyword type

Sequence of integers

Description

This keyword shows the conduction bands that will be used in the BSE calculation.

Default

range(4,7)

Example

Opt_BSE_conduction = range(124,128)

Opt_BSE_min_en

Keyword type

Float

Description

This keyword shows the starting energy value of the result data that will be used in the BSE calculation.

Default

0.0

Example

Opt_BSE_min_en = 0.0

Opt_BSE_max_en

Keyword type

Float

Description

This keyword shows the ending energy value of the result data that will be used in the BSE calculation.

Default

20.0

Example

Opt_BSE_max_en = 10.0

Opt_BSE_num_of_data

Keyword type

Integer

Description

This keyword shows the number of data points in the BSE calculation.

Default

1001

Example

Opt_BSE_num_of_data = 401

Opt_num_of_bands

Keyword type

Integer

Description

This keyword controls the number of bands used in optical calculations.

Default

Example

Opt_num_of_bands = 8

Opt_FD_smearing

Keyword type

Float

Description

This keyword controls the Fermi Dirac smearing for optical calculations.

Default

0.05

Example

Opt_FD_smearing = 0.02

Opt_eta

Keyword type

Float

Description

This keyword controls the broadening parameter -eta- used in dielectric function calculations.

Default

0.2

Example

Opt_eta = 0.1

Opt_domega0

Keyword type

Float

Description

This keyword controls the Δω0 parameter for the non-linear frequency grid used in the dielectric function calculations. Unit is eV.

Default

0.1 eV

Example

Opt_domega0 = 0.05 # eV

Opt_omega2

Keyword type

Float

Description

This keyword controls the ω2 parameter for the non-linear frequency grid used in dielectric function calculations. The unit is eV.

Default

10.0 eV

Example

Opt_omega2 = 2.0 # eV

Opt_cut_of_energy

Keyword type

Float

Description

This keyword controls the plane-wave energy cutoff in dielectric function calculations. It also determines the size of the dielectric matrix. The unit is eV.

Default

10.0 eV

Example

Opt_cut_of_energy = 20.0 # eV

Opt_nblocks

Keyword type

Integer

Description

This keyword controls the split matrices in blocks and distributes them G-vectors or frequencies over processes.

Default

Example

Opt_nblocks = 4

`asapsolve.py` Keyword List

MD Keywords: OpenKIM_potential, Temperature, Time, Friction, Scaled, Manual_PBC, pbc_constraints, Solve_double_element_problem

MD Keywords

OpenKIM_potential

Keyword type

String

Description

This keyword controls the interatomic potential used in the calculation.

Default

‘LJ_ElliottAkerson_2015_Universal__MO_959249795837_003’

Example

OpenKIM_potential = ‘LJ_ElliottAkerson_2015_Universal__MO_959249795837_003’

Temperature

Keyword type

Integer

Description

This keyword controls the temperature used in the calculation. The unit is Kelvin.

Default

Example

Temperature = 300 #K

Time

Keyword type

Float

Description

This keyword controls the timestep used in the calculation. The unit is femtosecond.

Default

Example

Time = 10 #fs

Friction

Keyword type

Float

Description

This keyword controls the friction used in the calculation.

Default

0.05

Example

Friction = 0.1

Scaled

Keyword type

Boolean

Description

This keyword controls the usage of scaled or cartesian coordinates in the calculation.

Default

False

Example

Scaled = True

Manual_PBC

Keyword type

Boolean

Description

This keyword controls the usage manual constraint axis in the calculation. If it is used as True, the PBC_constraints keyword must be used.

Default

False

Example

Manual_PBC = True

PBC_constraints

Keyword type

Python List of Logical Values

Description

This keyword controls which components of axes will be constrained. Here:

True = constrained
False = not constrained

And these 3 independent components are in order:

IMPORTANT: This keyword is only working when Manual_PBC = True

Default

[True, True, False]

Example

PBC_constraints = [True, False, False]

Solve_double_element_problem

Keyword type

Boolean

Description

This keyword is used for a possible problem. If you have double the number of elements in your final file, please use this keyword as True.

Default

True

Example

Solve_double_element_problem = False

Input File Keywords

gpawsolve.py Keyword List

General Keywords

Mode

Keyword type

Description

Default

Example

Geo_optim

Keyword type

Description

Default

Example

Elastic_calc

Keyword type

Description

Default

Example

DOS_calc

Keyword type

Description

Default

Example

Band_calc

Keyword type

Description

Default

Example

Density_calc

Keyword type

Description

Default

Example

Optical_calc

Keyword type

Description

Default

Example

MPI_cores

Keyword type

Description

Default

Example

Energy_min

Keyword type

Description

Default

Example

Energy_max

Keyword type

Description

Default

Example

Geometric Optimization Keywords

Optimizer

Keyword type

Description

Default

Example

Max_F_tolerance

Keyword type

Description

Default

Example

Max_step

Keyword type

Description

Default

Example

Alpha

Keyword type

Description

Default

Example

Damping

Keyword type

Description

Default

Example

Fix_symmetry

`gpawsolve.py` Keyword List