Settings file

The user can change the settings for dfttk calculations by providing a settings file.

File name instruction

Globale settings

By default, the global settings file is named as SETTINGS.yaml or SETTINGS.json.

The user can change the name by -s parameter in dfttk run. e.g. if the user run dfttk by dfttk run -s SET, then the files named with SET.yaml or SET.json is the global settings file.

Individual settings

The user can provide individual settings for some structures whoes settings is different with others. The individual settings file should be named with SETTINGS-FILENAME_WITH_EXT.yaml(json) or FILENAME_WITH_EXT-SETTINGS.yaml(json)

Note:
  • FILENAME_WITH_EXT is the file name of structure with extension.

  • SETTINGS is case insensitive, both settings and SETTINGS are OK.

e.g. In the working folder, there are some structure files as follows:

Fe3Ni.cif
POSCAR
POSCAR-2

Then the following files will be recognized as settings files.

SETTINGS-Fe3Ni.cif.yaml
POSCAR-SETTINGS.yaml
settings-POSCAR-2.yaml

Keywords in the file

Default settings

The settings file is optional, if the user does not provide the settings file, the default value will be used.

  • Common settings

Keywords

Default Value

Comments

magmom

No

The MAGMOM for each atom, e.g. [4, 4, -4, 4]. Note, the length must agree with the number of atoms

metadata

No

The metadata of the calculation. If the user provides it, DFTTK will find the existing calculations in the databasse. If not, it will generate by uuid4.

isif4

False

If run ISIF=4 following ISIF=7 in RobustOptmizeFW

level

1

Optimize level. If run ISIF=2 after last ISIF=4 in RobustOptimizeFW

1 for run and 2 for not

override_symmetry_tolerances

None

Override the default symmetry tolerance, if None, {‘tol_strain’:0.05,’tol_energy’:0.025, ‘tol_bond’:0.10}

override_default_vasp_params

{}

Override the default vasp settings The optional keys is ‘user_incar_settings’, ‘user_kpoints_settings’, ‘user_potcar_functional’. For more details, ref. https://pymatgen.org/pymatgen.io.vasp.sets.html

modify_incar_params

{}

Modify the incar settings in the fireworks level. e.g. modify_incar_params = { ‘Full relax’: {‘incar_update’: {“LCHARG”:False}}, ‘static’: {‘incar_update’: “LAECHG”:True}}

modify_kpoints_params

{}

Modify the kpoints settings in the fireworks level.

store_volumetric_data

False

Store the volumetric data (True) or not (False)

verbose

False

print(True) or not(False) some informations, for debug

passinitrun

False

Pass init vasp result. It will be dropped in the future

run_isif2

False

If run ISIF=2 before ISIF=4 (True) or not (False). It will be dropped in the future

pass_isif4

False

Whether pass isif=4 calculation. It will be dropped in the future

symmetry_tolerance

0.05

The tolerannce for symmetry. It will be dropped in the future

relax_path

‘’

The path of relaxiation. It will be dropped in the future

  • Phonon settings

Keywords

Default Value

Comments

phonon

False

Run phonon (True) or not(False, Debye model)

phonon_supercell_matrix

atoms

The supercell matrix for phonon calculations. It can take the following values: Matrix, e.g. [[2, 0, 0], [0, 2, 0], [0, 0, 2]] String: atom/lattice/volume(the first letter works) Determining the supercell matrix automatically by atoms/lattice/volume ranges

phonon_supercell_matrix_min

60

The lower boundary for phonon_supercell_matrix(String)

phonon_supercell_matrix_max

130

The upper boundary for phonon_supercell_matrix(String)

force_phonon

False

Force run phonon (True) or not(False), No matter ISIF=4/stable_tor pass or not

stable_tor

0.01

Stable torlerance (The percentage of negative dos), If the negative part of DOS is larger than this value, DFTTK won’t run phonon for this structure.

  • QHA settings

Keywords

Default Value

Comments

num_deformations

7

The number of deformations/structures

deformation_fraction

[-0.1, 0.1]

The range of deformation, 0.1 means 10%

eos_tolerance

0.01

The tolerance for eos fitting. If larger than this value, DFTTK will append volumes automatically

t_min

5

The mimimum of temperature in QHA process

t_max

2000

The maximum of temperature in QHA process

t_step

5

The step of temperature in QHA process

volume_spacing_min

0.03

Minimum ratio of Volumes spacing. This keyword will be dropped in the future

  • Elastic settings

Keywords

Default Value

Comments

strain_states

None

Strain modes, if it is None, it will generated by atomate

stencils

None

The amplitude of the strain modes/states

analysis

True

Analysis (True) or not (False)

sym_reduce

False

Reduce the strain according to the symmetry or not

order

2

The order of the elastic constants

conventional

False

Convert the structure into conventional format or not