EOS: post

The post processing of EOS would go to every directory in confs/mp-*/eos_00 and do the post processing. Let's suppose we are now in confs/mp-100/eos_00 and there are task.000000, task.000001,..., task.000039 in this directory. By reading inter.json file in every task directory, the task type can be determined and the energy and force information of every task can further be obtained. By appending the dict of energy and force into a list, an example of the list with 1 atom is given as:

[
    {"energy": E1, "force": [fx1, fy1, fz1]},
    {"energy": E2, "force": [fx2, fy2, fz2]},
    ...
    {"energy": E40, "force": [fx40, fy40, fz40]}
]

Then the volume can be calculated from the task id and the corresponding energy can be obtained from the list above. Finally, there would be result.json in json format and result.out in txt format in confs/mp-100/eos_00 containing the EOS results.

An example of result.json is give as:

{
    10.00: -3.0245,
    10.50: -3.0216,
         ...
    29.50: -7.9740
}

An example of result.out is given below:

conf_dir: confs/mp-100/eos_00
 VpA(A^3)  EpA(eV)
 10.000   -3.0245
 10.500   -3.0216
  ...        ...
 29.500   -7.9740