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exercises:2015_ethz_mmm:dye_tio

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exercises:2015_ethz_mmm:dye_tio [2015/04/23 14:32] – oschuettexercises:2015_ethz_mmm:dye_tio [2015/04/23 15:27] – oschuett
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 </note> </note>
  
-To process the cube files we are going to use the cubecruncher tool. It is part of CP2K, but not installed on euler.+To process the cube files we are going to use the [[tools:cubecruncher | cubecruncher]] tool. It is part of CP2K, but not installed on euler.
 Therefore, a compiled binary of the tool is provided at ''/cluster/home/schuetto/cubecruncher.x''. Before invoking the cubecruncher, you have to load the cp2k module. To simplify the following steps you should create a symbolic link to it in your working directory: Therefore, a compiled binary of the tool is provided at ''/cluster/home/schuetto/cubecruncher.x''. Before invoking the cubecruncher, you have to load the cp2k module. To simplify the following steps you should create a symbolic link to it in your working directory:
 <code> <code>
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 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:
 <code> <code>
-you@eulerX ~$ cubecruncher.x -center geo -i mode1_delta.cube -o mode1_delta-centered.cube+you@eulerX ~$ ./cubecruncher.x -center geo -i mode1_delta.cube -o mode1_delta-centered.cube
 </code> </code>
  
exercises/2015_ethz_mmm/dye_tio.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1