potentials:bage
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revision | Last revisionBoth sides next revision | ||
potentials:bage [2020/09/27 11:49] – daniel | potentials:bage [2020/09/27 12:01] – daniel | ||
---|---|---|---|
Line 13: | Line 13: | ||
===== Details | ===== Details | ||
- | This potential has been fitted for approximants of the decagonal quasicrystal Al-Mn-Pd. It was especially | + | This potential has been fitted for approximants of the decagonal quasicrystal Al-Mn-Pd. |
- | trained with the $\xi$ and $\xi'$ phases, but also the ground states of the single elements. | + | It was especially trained with the $\xi$ and $\xi'$ phases, but also the ground states |
+ | of the single elements. | ||
- | This allows for very accurate calculations of the formation enthalpy of different phases. This potential has | + | This allows for very accurate calculations of the formation enthalpy of different phases. |
- | been used for structure optimization in http:// | + | This potential has been used for structure optimization in |
+ | http:// | ||
=== Reference | === Reference | ||
Line 28: | Line 30: | ||
===== Download | ===== Download | ||
- | //potfit//: {{:almnpd.potfit.pot}} | + | //potfit//: {{:potentials: |
- | IMD format: {{:almnpd.imd.tar.bz2}} | + | IMD format: {{:potentials: |
- | Other formats: http:// | ||
potentials/bage.txt · Last modified: 2020/09/28 17:14 by daniel