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Refine: get started and input examples
In some cases, we want to refine the the calculation of a property based on previous results by using different convergence criteria like EDIFF
and EDIFFG
or higher energy cutoff. 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. Otherwise, the calculation results would be output to the default suffix 00
. An example of the input file is given below:
{
"structures": "confs/mp-*",
"interaction": {
"type": "vasp",
"incar": "vasp_input/INCAR",
"potcar_prefix":"vasp_input",
"potcars": {"Al": "POTCAR.al", "Mg": "POTCAR.mg"}
},
"properties": [
{
"type": "eos",
"init_from_suffix": "00",
"output_suffix": "01",
"vol_start": 10,
"vol_end": 30,
"vol_step": 0.5,
"ediff": 1e-6,
"ediffg": -1e-3
}
]
}
In this EOS example, refine
would output the results to eos_01
based on the previous results in eos_00
. The parameter for example ediff
, ediffg
, kspacing
, and encut
can be added in the properties
part to quickly start the refine
calculation. It should be noted that the current parameter for example vol_start
, vol_end
, and vol_step
must stay the same with previous calculations to avoid the inconsistency of the task number.
everything starts here
Universal for all property tests
Universal for all property tests except for elastic