3-Run_With_Settings

Run dfttk with settings

This shows the -s parameter and SETTINGS.yaml file in dfttk run

usage: dfttk run [-h] [-f STRUCTURE_FOLDER] [-mh MATCH_PATTERN] [-s SETTINGS]
                 [-r] [-wf WORKFLOW] [-ph] [-l] [-m [MAX_JOB]] [-o]

optional arguments:
  -s SETTINGS, --setting SETTINGS
                        Specify the name of SETTINGS files (yaml or json file)
                        Default: SETTINGS (case insensitive and without ext)
                        The following filename will be treat as SETTINGS file
                        SETTINGS (global settings in the folder) Start with
                        SETTINGS- (individual settings for struct) End with
                        -SETTINGS (individual settings)

-s parameter, specify the name for settings, default: SETTINGS

• SETTINGS.yaml or SETTINGS.json: The global settings for current folder

• SETTINGS-*.yaml(json) or *-SETTINGS.yaml(json): The individual settings, * is the name of the structure

• Case insensitive. (both SETTINGS and settings are OK)

• The value of -s parameter will replace SETTINGS.

Change INCAR parameters and POTCAR FUNCTIONAL

Prepare the SETTINGS.yaml file, as follows:

override_default_vasp_params : {'user_incar_settings': {'LREAL': 'Auto'}, 'user_potcar_functional': 'LDA', 'user_potcar_settings': {'Fe': 'Fe_sv'}}

Then run the following command:

dfttk run -o

This command will write out the workflow of POSCAR.mp-13_Fe and changed the vasp settings

Run phonon

Prepare the SETTINGS.yaml file as follows:

phonon : True
phonon_supercell_matrix : [[2.0, 0, 0], [0, 2.0, 0], [0, 0, 2.0]]

Then run the following command:

dfttk run -o

This workflow will run the phonon automatically

Individual settings for multi structures

1. The SETTINGS.yaml is set for global

   t_step : 10

2. For individual settings, use SETTINGS-FILENAME_OF_STRUCTURE.yaml, e.g.:

   SETTINGS-POSCAR.mp-13_Fe.yaml

   override_default_vasp_params : {'user_incar_settings': {'LREAL': 'Auto'}, 'user_potcar_functional': 'LDA', 'user_potcar_settings': {'Fe': 'Fe_sv'}}

   SETTINGS-POSCAR.Si.yaml

   phonon : True
   phonon_supercell_matrix : [[2.0, 0, 0], [0, 2.0, 0], [0, 0, 2.0]]

3. Then run the following command

   dfttk run -o

-s parameter

​ -s parameter allows the user change the filename of SETTINGS.yaml file, e.g. change into SET.yaml

​ Then run the following command:

dfttk run -s SET -o

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