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Releases: brucefan1983/GPUGA

GPUGA-v1.1

26 Nov 11:27
@brucefan1983 brucefan1983
v1.1
dd07c1f
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Three changes:

  1. Fixed a bug related to triclinic box. In GPUGA-v1.0, the code and the manual are not consistent regarding the box matrix: they differ by a matrix transpose. This bug does not affect the results in the paper.
  2. Fixed a bug related to the S parameter in the minimal-Tersoff potential. When S=2, there is no problem, but when S !=2, the derivatives of the repulsive and attractive functions are not correctly calculated. This bug does not affect the results in the paper.
  3. Uploaded a C++ code to transform VASP data (should be in given forms) to train.in. This is only for me, but the users can also check if it is helpful.
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GPUGA-v1.0

08 Nov 12:28
@brucefan1983 brucefan1983
v1.0
55e3efe
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GPUGA-v1.0

This is the first official release of the GPUGA program: GPUGA-v1.0. It can be used to reproduce some of the results in this preprint:

Zheyong Fan, Yanzhou Wang, Xiaokun Gu, Ping Qian, Yanjing Su, Tapio Ala-Nissila, A minimal Tersoff potential for diamond silicon with improved descriptions of elastic and phonon transport properties, https://arxiv.org/abs/1909.11474

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