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, bothsettings
andSETTINGS
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
|
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 |