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Property type

Tongqi Wen edited this page Jul 26, 2020 · 8 revisions

Now the supported property types are eos, elastic, vacancy, interstitial, and surface. Before property tests, relaxation should be done first or the relaxation results should be present in the corresponding directory confs/mp-*/relaxation/relax_task. A file named task.json in json format containing the property parameter will be written in the directory of each task. Multiple property tests can be performed simultaneously and are written in the "properties" part of the input file. An example of EOS and Elastic tests can be given as follows (please refer to Property for further information of the property parameters):

"properties": [
		{
                        "type":         "eos",
			"vol_start":    0.8,
			"vol_end":	1.2,
			"vol_step":	0.01
		},
		{
                        "type":         "elastic",
			"norm_deform":	2e-2,
			"shear_deform": 5e-2
		}
        ]
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