exercises:2015_ethz_mmm:surface_au
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exercises:2015_ethz_mmm:surface_au [2015/03/06 02:55] – dpasserone | exercises:2015_ethz_mmm:surface_au [2015/03/06 10:59] – yakutovich | ||
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Take the above table as reference for the orders of magnitude of surface energies. | Take the above table as reference for the orders of magnitude of surface energies. | ||
- | You can download the ** commented ** | + | |
+ | <code bash> | ||
+ | you@eulerX ~$ wget http://www.cp2k.org/ | ||
+ | you@eulerX ~$ unzip exercises: | ||
+ | you@eulerX ~$ cd exercise_3.2 | ||
+ | </ | ||
In principle all reconstructed phases should be with a lower surface energy, but this EAM potential fails for some of them. | In principle all reconstructed phases should be with a lower surface energy, but this EAM potential fails for some of them. | ||
The input files are: | The input files are: | ||
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Run the cp2k code as | Run the cp2k code as | ||
- | < | + | < |
- | you@eulerxx $ cp2k.popt -i 100_unr.inp | + | you@eulerxx $ bsub cp2k.popt -i 100_unr.inp |
- | you@eulerxx $ cp2k.popt -i 110_unr.inp | + | you@eulerxx $ bsub cp2k.popt -i 110_unr.inp |
- | you@eulerxx $ cp2k.popt -i 111_unr.inp | + | you@eulerxx $ bsub cp2k.popt -i 111_unr.inp |
</ | </ | ||
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- | < | + | < |
- | you@eulerxx $ cp2k.popt -i 100_rec.inp | + | you@eulerxx $ cp2k.popt -i 100_rec.inp |
- | you@eulerxx $ cp2k.popt -i 110_rec.inp | + | you@eulerxx $ cp2k.popt -i 110_rec.inp |
</ | </ | ||
exercises/2015_ethz_mmm/surface_au.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1