6. Output Files Format

The calculation results are output below each replica directory.

6.1. structure.XXX.vasp

The atomic position for each step in the POSCAR file format of VASP is saved. XXX in the filename means the index of the step.

Example:

Mg8 Al16 O32
1.0
8.113600 0.000000 0.000000
0.000000 8.113600 0.000000
0.000000 0.000000 8.113600
Al Mg O
16 8 32
direct
0.011208 0.995214 0.998158 Al
0.758187 0.240787 0.499981 Al
... skipped ...
0.746308 0.744706 0.233021 O
0.257199 0.255424 0.771040 O

6.2. minE.vasp

The atomic position minimizing the total energy in the POSCAR file format of VASP is saved.

6.3. obs.dat

The temperature and the total energy for each step in units of eV is saved.

Example:

0      0.1034076       -41690.28269769395
1      0.1034076       -41692.06763035158
2      0.1034076       -41692.06763035158
3      0.1034076       -41691.98205990787
4      0.1034076       -41692.74143710456

6.4. obs_save.npy

The total energy for each step in units of eV in the Numpy binary format is saved. Users can load it as darray by using numpy.load('obs_save.npy').

Example:

$ python -c "import numpy; print(numpy.load('obs_save.npy'))"
[[-41690.28269769]
 [-41692.06763035]
 [-41692.06763035]
 [-41691.98205991]
 [-41692.7414371 ]]

6.5. kT_hist.npy

The temperature for each step in units of eV in the Numpy binary format is saved. Users can load it as darray by using numpy.load('kT_hist.npy').

Example:

$ python -c "import numpy; print(numpy.load('kT_hist.npy'))"
[0.1034076 0.1034076 0.1034076 0.1034076 0.1034076]

6.6. Trank_hist.npy

The rank (index) of the temperature for each step in the Numpy binary format is saved. Users can load it as darray by using numpy.load('Trank_hist.npy').

Example:

$ python -c "import numpy; print(numpy.load('Trank_hist.npy'))"
[1 1 1 1 1]