5.5. [observer] section

This section specifies the physical quantity to be calculated. An example is shown as follows:

[observer]
[observer.similarity]
reference_structure = './MgAl2O4.vasp'
ignored_species = ["O"]

[[observer.solver]]
name = "magnetization"
type = 'aenet'
path= '~/opt/aenet/bin/predict.x_serial'
base_input_dir = './baseinput_mag'
perturb = 0.0
run_scheme = 'subprocess'
ignore_species = ["O"]

5.5.1. Input Format

Keywords and their values are specified by a keyword and its value in the form keyword = value. Comments can also be entered by adding # (Subsequent characters are ignored).

5.5.2. Key words

• [[observer.solver]]

  This section specifies a physical quantity to be calculated. This section can be specified multiple times. This section is the same as the sampling.solver section except for the name keyword.

  The quantity with the name energy is automatically calculated by using sampling.solver .

  • name

    Format : str

    Description : The name of the physical quantity to be calculated. After the calculation is completed, the expected value is output as a file named <name>.dat.

• [observer.similarity]

  “Similarity” is a physical quantity that the ratio of the number of atoms of each element in the same place as the reference state. After the calculation is completed, the expected value is output as a file named similarity_X.dat (X is the element symbol). When the reference_structure keyword is not specified, the similarity is not calculated.

  • reference_structure

    Format : str

    Description : Filename of the structure file of the reference state.

  • ignored_species

    Format : list

    Description : The atom species to be ignored when calculating the similarity. For example, if you want to ignore the similarity of oxygen atoms, specify ["O"].