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Input File Keywords

There are two scripts that use input files in gpaw-tools. One of them is the main DFT script gpawsolve.py, and other is 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, MPIcores

Geometric Optimization Keywords: Optimizer, fmaxval, Max_step, Alpha, Damping, Fix_symmetry, whichstrain

Electronic Calculations Keywords: cut_off_energy, kpts_density, kpts_x, kpts_y, kpts_z, gpts_density, gpts_x, gpts_y, gpts_z, Gamma, band_path, band_npoints, energy_max, Hubbard, XC_calc, Ground_convergence, Band_convergence, Occupations, Mixer_type DOS_npoints, DOS_width, Spin_calc, Magmom_per_atom, gridref

GW Calculations Keywords: GWtype, GWkpoints, GWtruncation, GWcut_off_energy, GWbandVB, GWbandCB, GWppa, GWq0correction, GWnblock

Optical Calculations Keywords: opttype, optshift, optBSEvb, optbsecb, optBSEminEn, optBSEmaxEn, optbsenumdata, num_of_bands, optFDsmear, opteta, optdomega0, optomega2, optecut, optnblocks

General Keywords


Mode

Keyword type

String

Description

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

  • PW
  • PW-GW
  • EXX
  • LCAO
  • FD

Default

PW

Example

Mode = ‘PW’


Geo_optim

Keyword type

Logical

Description

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

  • True
  • False

User can implement a filter for optimization of supercell and atoms with keyword whichstrain. More information about whichstrain.

Default

True

Example

Geo_optim = False


Elastic_calc

Keyword type

Logical

Description

This keyword controls the performing of Elastic calculations or not. Available options are:

  • True
  • False

Default

False

Example

Elastic_calc = True


DOS_calc

Keyword type

Logical

Description

This keyword controls the performing of DOS calculations or not. Available options are:

  • True
  • False

Default

False

Example

DOS_calc = True


Band_calc

Keyword type

Logical

Description

This keyword controls the performing of Band calculations or not. Available options are:

  • True
  • False

Default

False

Example

Band_calc = False


Density_calc

Keyword type

Logical

Description

This keyword controls the performing of electron density calculations or not. Available options are:

  • True
  • False

Default

False

Example

Density_calc = True


Optical_calc

Keyword type

Logical

Description

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

  • True
  • False

Default

False

Example

Optical_calc = False


MPIcores

Keyword type

Integer

Description

This keyword controls the number of cores used in 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 mpirun -np <corenumber> command. Therefore, for CPUs with hyperthreading support, you can run only the half of your thread number. In the future, gg.py will have an option for threads. Please control this variable in future.

Default

4

Example

MPIcores = 4

Geometric Optimization Keywords

Minimizer

Keyword type

String

Description

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

  • LBFGS
  • FIRE

Default

LBFGS

Example

Minimizer = ‘FIRE’


fmaxval

Keyword type

Float

Description

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

Default

0.05

Example

fmaxval = 0.05 # eV/Ang


Max_step

Keyword type

Float

Description

This keyword controls how far a single atom allowed to move. 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 with this number before added to the positions

Default

1.0

Example

Damping = 1.0


Fix_symmetry

Keyword type

Logical

Description

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

  • True
  • False

Default

False

Example

Fix_symmetry = True


Damping

Keyword type

Float

Description

This keyword controls the damping of the maximum movement of an atom. It is just the calculated step multiplied with this number before added to the positions.

Default

1.0

Example

Damping = 0.5


whichstrain

Keyword type

Python List of Logical values

Description

This keyword controls the hich components of strain will be relaxed. There are six independent components indicating the strain are relaxed or not. Here:

  • True = relax to zero
  • False = fixed

And 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

whichstrain=[True, True, False, False, False, False] #For a x-y 2D nanosheet only first 2 component will be true


Electronic Calculations Keywords

cut_off_energy

Keyword type

Integer

Description

This keyword controls the plane wave cut off energy value. Unit is eV. Can be used in PW mode.

Default

340 eV

Example

cut_off_energy = 500 # eV


kpts_density

Keyword type

Float

Description

This keyword controls kpoint density. It is deactivated normally. Monkhorst-Pack mesh is used with kpts_x, kpts_y and kpts_z variables. If kpts_density is included in an input file, the kpts_x, kpts_y and kpts_z variables will be ignored automatically. Unit is pts per Å^-1.

Default

Not used in default.

Example

kpts_density = 2.5 # pts per Å^-1


kpts_x

Keyword type

Integer

Description

This keyword controls the number of kpoints in x direction. If kpts_density is included in an input file, the kpts_x variable will be ignored automatically. Unit is number of points.

Default

5

Example

kpts_x = 5


kpts_y

Keyword type

Integer

Description

This keyword controls the number of kpoints in y direction. If kpts_density is included in an input file, the kpts_y variable will be ignored automatically. Unit is number of points.

Default

5

Example

kpts_y = 5


kpts_z

Keyword type

Integer

Description

This keyword controls the number of kpoints in z direction. If kpts_density is included in an input file, the kpts_z variable will be ignored automatically. Unit is number of points.

Default

5

Example

kpts_z = 5


gpts_density

Keyword type

Float

Description

This keyword controls gpoint density. If gpts_density is included in an input file, the gpts_x, gpts_y and gpts_z variables will be ignored automatically. Unit is pts per Å.

Default

0.2.

Example

gpts_density = 0.2 # pts per Å^-1


gpts_x

Keyword type

Integer

Description

This keyword controls the number of grid points in x direction. If gpts_density is included in an input file, the gpts_x variable will be ignored automatically. Unit is number of points.

Default

8

Example

gpts_x = 8


gpts_y

Keyword type

Integer

Description

This keyword controls the number of grid points in y direction. If gpts_density is included in an input file, the gpts_y variable will be ignored automatically. Unit is number of points.

Default

8

Example

gpts_y = 8


gpts_z

Keyword type

Integer

Description

This keyword controls the number of grid points in z direction. If gpts_density is included in an input file, the gpts_z variable will be ignored automatically. Unit is number of points.

Default

8

Example

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 band structure diagram. Use ‘G’ for 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

60

Example

band_npoints = 50


energy_max

Keyword type

Integer

Description

This keyword controls the maximum energy value when the software is used with -d (draw) argument. number of points between the first and the last high symmetry points. Unit is eV.

Default

15

Example

energy_max = 10 # eV


energy_max

Keyword type

Integer

Description

This keyword controls the maximum energy value when the software is used with -d (draw) argument. number of points between the first and the last high symmetry points. Unit is eV.

Default

15

Example

energy_max = 10 # eV


Hubbard

Keyword type

Python dictionary

Description

This keyword controls the implementation of Hubbard parameter on the related orbitals of related elements. For none use {}. Unit is eV.

Default

{}

Example

energy_max = {‘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 (can be used only with PW-EXX)
  • PBE0 (can be used only with PW-EXX)

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

Because GPAW is using libxc, there are many exchange-correlation functionals available to use. However, the above functionals are used and tested successfully with gpaw-tools. Please try other possible functionals, make us know, 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}


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 posibilities. 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 like:

from gpaw import Mixer

or

from gpaw import MixerSum

or

from gpaw import MixerDif

The values of mixer modules corresponds (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 Magmom_per_atom variable. Available options are:

  • True
  • False

Because GPAW is using libxc, there are many exchange-correlation functionals available to use. However, the above functionals are used and tested successfully with gpaw-tools. Please try other possible functionals, make us know, send us input files.

Default

False

Example

Spin_calc = True


Magmom_per_atom

Keyword type

Float

Description

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

Default

1.0

Example

Magmom_per_atom = 1.0

GW Calculations Keywords

GWtype

Keyword type

String

Description

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

  • GW0
  • G0W0

Default

GW0

Example

GWtype = ‘GW0’


GWkpoints

Keyword type

NumPy Array

Description

This keyword represents the kpoint 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

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


GWtruncation

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

GWtruncation = ‘2D’


GWcut_off_energy

Keyword type

Integer

Description

This keyword controls the cut off energy value for the GW calculations. Unit is eV.

Default

50 eV

Example

GWcut_off_energy = 50


GWbandVB

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 correct band for your calculation.)

Example

GWbandVB = 8


GWbandCB

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 correct band for your calculation.)

Example

GWbandCB = 18


GWppa

Keyword type

Logical

Description

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

Default

True

Example

GWppa = True


GWq0correction

Keyword type

Logical

Description

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

Default

True

Example

GWq0correction = True


GWnblock

Keyword type

Logical

Description

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

Default

True

Example

GWnblock = True

Optical Calculations Keywords

opttype

Keyword type

String

Description

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

Default

BSE

Example

opttype = ‘BSE’


optshift

Keyword type

Float

Description

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

Default

0.0

Example

optshift = 1.0 #eV


optBSEvb

Keyword type

Sequence of integers

Description

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

Default

range(0,3)

Example

optBSEvb = range(120,124)


optBSEcb

Keyword type

Sequence of integers

Description

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

Default

range(4,7)

Example

optBSEcb = range(124,128)


optBSEminEn

Keyword type

Float

Description

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

Default

0.0

Example

optBSEminEn = 0.0


optBSEmaxEn

Keyword type

Float

Description

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

Default

20.0

Example

optBSEmaxEn = 10.0


optBSEnumdata

Keyword type

Integer

Description

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

Default

1001

Example

optBSEmaxEn = 401


num_of_bands

Keyword type

Integer

Description

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

Default

16

Example

num_of_bands = 8


optFDsmear

Keyword type

Float

Description

This keyword controls the Fermi Dirac smearing for optical calculations.

Default

0.05

Example

optFDsmear = 0.02


opteta

Keyword type

Float

Description

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

Default

0.2

Example

optFDsmear = 0.05


optdomega0

Keyword type

Float

Description

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

Default

0.1 eV

Example

optdomega0 = 0.05 # eV


optomega2

Keyword type

Float

Description

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

Default

10.0 eV

Example

optomega2 = 2.0 # eV


optecut

Keyword type

Float

Description

This keyword controls the planewave energy cutoff in dielectric function calculations. Determines the size of dielectric matrix. Unit is eV.

Default

10.0 eV

Example

optecut = 20.0 # eV


optnblocks

Keyword type

Integer

Description

This keyword controls the Split matrices in nblocks blocks and distribute them G-vectors or frequencies over processes.

Default

4

Example

optnblocks = 4

asapsolve.py Keyword List

MD Keywords: PotentialUsed, Temperature, Time, Friction, Scaled, Manualpbc, pbcmanual, SolveDoubleElementProblem

MD Keywords


PotentialUsed

Keyword type

String

Description

This keyword controls the interatomic potential used in the calculation.

Default

‘LJ_ElliottAkerson_2015_Universal__MO_959249795837_003’

Example

PotentialUsed = ‘LJ_ElliottAkerson_2015_Universal__MO_959249795837_003’


Temperature

Keyword type

Integer

Description

This keyword controls the temperature used in the calculation. Unit is Kelvin.

Default

1

Example

Temperature = 300 #K


Time

Keyword type

Float

Description

This keyword controls the timestep used in the calculation. Unit is femtosecond

Default

5

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


Manualpbc

Keyword type

Boolean

Description

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

Default

False

Example

Manualpbc = True


pbcmanual

Keyword type

Python List of Logical values

Description

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

  • True = constrained
  • False = not constrained

And these 3 independent components are in order:

  • X
  • Y
  • Z

IMPORTANT: This keyword is only working when Manualpbc = True

Default

[True, True, False]

Example

pbcmanual = [True, False, False]


SolveDoubleElementProblem

Keyword type

Boolean

Description

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

Default

True

Example

SolveDoubleElementProblem = False