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Document update for v1.12.5

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Atsushi Togo 2017-11-22 10:55:07 +09:00
parent e91c6f12f8
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@ -10,17 +10,21 @@ Nov-22-2017: version 1.12.5
1.10.11.18 (git e40cd059). This bug exhibits when all the following
conditions are met:
- RTA thermal conductivity calculation
- Tetrahedron method for Brillouin zone integration
- Number of triplets is smaller than number of bands at each grid point
- Without using ``--full-pp``
1. RTA thermal conductivity calculation.
2. Tetrahedron method for Brillouin zone integration is used.
3. Number of triplets is smaller than number of bands at each grid point.
4. Without using ``--full-pp``.
A race condition of OpenMP multithreading is the source of this
bug. Therefore, the same calculation comes up with the different
number in every run time, i.e., it behaves like randomly.
- RTA thermal conductivity with smearing method (``--sigma``)
is made to run smaller memory consumption as similar as tetrahedron
(3) happens when the primitive cell is relatively large. Number of
triplets can be shown using ``--stp`` option. A race condition of
OpenMP multithreading is the source of the bug. Therefore, if it
occurs, the same calculation comes up with the different thermal
conductivity value in every run time, for whcih it behaves like
randomly.
- RTA thermal conductivity with smearing method (``--sigma``) is made
to run with smaller memory consumption as similar as tetrahedron
method (``--thm``).
Nov-17-2017: version 1.12.3