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exercises:2025_cp2k_crystallography:ex1

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exercises:2025_cp2k_crystallography:ex1 [2025/09/25 15:23] bsertcanexercises:2025_cp2k_crystallography:ex1 [2025/09/26 13:06] (current) bsertcan
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 ===== Input files ===== ===== Input files =====
  
-We first look at the input files required for this calculation, which are:+We first look at the files required for this calculation, that can be downloaded [[https://github.com/JWilhelm/CP2K_Computational_Methods_in_Crystallography/tree/main/1_Electronic_energy_of_the_L-alanine_crystal|here]]:
  
   * ''Lalanine.inp'': the main input file for the calculation, which defines the system and the job parameters   * ''Lalanine.inp'': the main input file for the calculation, which defines the system and the job parameters
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 <note classic> <note classic>
-**Task:** Obtain the CIF file from the WebCSD (Refcode LALNIN23) and load it into CP2K in place of manual coordinates.+**Task:** Obtain the CIF file from the WebCSD (Refcode LALNIN23) and load it into CP2K in place of manual coordinates. You can compare your input to the example [[https://github.com/JWilhelm/CP2K_Computational_Methods_in_Crystallography/tree/main/1_Electronic_energy_of_the_L-alanine_crystal|here]].
 </note> </note>
  
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 <note classic> <note classic>
 **Task:** Identify where these files are located. **Task:** Identify where these files are located.
 +</note>
 +
 +<note important>
 +**Hint:** The path where CP2K is located is printed in the beginning of the output file.
 </note> </note>
  
exercises/2025_cp2k_crystallography/ex1.1758813825.txt.gz · Last modified: by bsertcan