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Refine: get started and input examples

Tongqi Wen edited this page Jun 17, 2020 · 4 revisions

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.

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