potentials:bage
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potentials:bage [2020/09/27 11:49] – daniel | potentials:bage [2020/09/28 17:14] (current) – daniel | ||
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===== Details | ===== Details | ||
- | This potential has been fitted for approximants | + | These potentials have been fitted for simulations of dynamic properties |
- | trained with the $\xi$ and $\xi'$ phases, but also the ground states of the single elements. | + | the Ge as well as the BaGe clathrate systems. |
- | This allows for very accurate calculations of the formation enthalpy of different phases. This potential | + | Their thermal conductivity |
- | been used for structure optimization | + | |
=== Reference | === Reference | ||
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===== Download | ===== Download | ||
- | //potfit//: {{:almnpd.potfit.pot}} | + | //potfit//: {{:potentials: |
- | + | ||
- | IMD format: | + | |
- | + | ||
- | Other formats: http:// | + | |
+ | IMD format: {{: |
potentials/bage.1601200148.txt.gz · Last modified: 2020/09/27 11:49 by daniel