exercises:2015_ethz_mmm:dye_tio
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exercises:2015_ethz_mmm:dye_tio [2015/02/06 17:49] – external edit 127.0.0.1 | exercises:2015_ethz_mmm:dye_tio [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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===== 1. Task: Familiarize yourself | ===== 1. Task: Familiarize yourself | ||
- | The coordinate | + | The coordinates |
===== 2. Task: Bond induced density differences ===== | ===== 2. Task: Bond induced density differences ===== | ||
Line 28: | Line 28: | ||
</ | </ | ||
- | To process the cube files we are going to use the cubecruncher tool. It is part of CP2K, but not installed on brutus. | + | To process the cube files we are going to use the [[tools:cubecruncher |
- | Therefore, | + | Therefore, |
< | < | ||
- | you@brutusX | + | you@eulerX |
+ | you@eulerX ~$ cd cubecruncher | ||
+ | you@eulerX ~$ make | ||
+ | you@eulerX ~$ ./ | ||
</ | </ | ||
- | |||
Now subtract the densities of the lone systems from the bonded system: | Now subtract the densities of the lone systems from the bonded system: | ||
< | < | ||
- | you@brutusX | + | you@eulerX |
- | you@brutusX | + | you@eulerX |
</ | </ | ||
Line 44: | Line 46: | ||
The generated cube file is not aligned with the simulation cell. Center the cube file with the cubecruncher.x tool: | The generated cube file is not aligned with the simulation cell. Center the cube file with the cubecruncher.x tool: | ||
< | < | ||
- | you@brutusX | + | you@eulerX |
</ | </ | ||
exercises/2015_ethz_mmm/dye_tio.1423244958.txt.gz · Last modified: 2020/08/21 10:14 (external edit)