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Vacancy: post
Tongqi Wen edited this page Jun 19, 2020
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4 revisions
For Vacancy
, we need to calculate the energy difference between a crystal structure with and without a vacancy.
The examples of the output files result.json
in json format and result.out
in txt format are given below.
{
"task.000000": [2.137 -296.162 -298.299],
"task.000001": [1.500 -296.799 -298.299],
...
}
conf_dir: confs/mp-100/vacancy_00
Structure: Vac_E(eV) E(eV) equi_E(eV)
task.000000: 2.137 -296.162 -298.299
task.000001: 1.500 -296.799 -298.299
everything starts here
Universal for all property tests
Universal for all property tests except for elastic