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Refine: get started and input examples
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.
everything starts here
Universal for all property tests
Universal for all property tests except for elastic