6. Output Files Format

The calculation results are output in each replica directory.

6.1. structure.XXX.vasp

The atomic coordinates for each step are saved in the POSCAR file format of VASP. XXX in the filename corresponds to 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 lowest-energy structure among the samples in this replica.

6.3. obs.dat

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

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. 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. 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. 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]