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Refine: get started and input examples

Tongqi Wen edited this page Jul 26, 2020 · 4 revisions

In some cases, we want to refine the calculation results of a property based on previous results by using different convergence criteria like EDIFF and EDIFFG or higher ENCUT. If the parameter of init_from_suffix and output_suffix are both provided in the input file, refine would start based on the results in init_from_suffix directory and output the results to output_suffix directory. Otherwise, the calculation results would be output to the default suffix 00. An example of the input file is given below:

{
    "structures":       ["confs/std-*"],
    "interaction": {
        "type":          "deepmd",
        "model":         "frozen_model.pb",
        "deepmd_version":"1.2.0",
        "type_map":     {"Al": 0}
    },
    "properties": [
        {
        "type":             "vacancy",
        "init_from_suffix": "00",
        "output_suffix":    "01",
        "cal_setting":     {"input_prop":  "lammps_input/lammps_high"}
        }
        ]
}

In this example, refine would output the results to vacancy_01 based on the previous results in vacancy_00 by using a different input commands file for lammps.

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