Refine get started and input examples#
Sometimes we want to refine the calculation of a property from previous results. For example, when higher convergence criteria EDIFF
and EDIFFG
are necessary in VASP, the new VASP calculation is desired to start from the previous output configuration, rather than starting from scratch.
An example of the input file refine.json
is given below:
{
"structures": ["confs/std-*"],
"interaction": {
"type": "deepmd",
"model": "frozen_model.pb",
"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.