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exercises:2025_cp2k_crystallography:ex3

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exercises:2025_cp2k_crystallography:ex3 [2025/09/25 15:13] – bsertcanexercises:2025_cp2k_crystallography:ex3 [2025/09/26 11:25] (current) – bsertcan
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 search for [[https://c2db.fysik.dtu.dk/material/1MoS2-1|MoS$_\text{2}$]]. Download the "XYZ" file which contains the atomic positions. Also fill in the lengths of the cell and the angles, as given on the CSDB website. Then run CP2K: search for [[https://c2db.fysik.dtu.dk/material/1MoS2-1|MoS$_\text{2}$]]. Download the "XYZ" file which contains the atomic positions. Also fill in the lengths of the cell and the angles, as given on the CSDB website. Then run CP2K:
 <code> <code>
-cp2k.ssmp DFT_Bandstructure.inp | tee cp2k.out+cp2k.psmp DFT_Bandstructure.inp | tee cp2k.out
 </code> </code>
 </note> </note>
exercises/2025_cp2k_crystallography/ex3.txt · Last modified: by bsertcan