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--- exercises:2018_uzh_cmest:stm [2018/09/17 12:52] – external edit 127.0.0.1
+++ exercises:2018_uzh_cmest:stm [2018/11/06 09:45] – [Geometry optimization] abussy
@@ Line 13: / Line 13: @@
 ===== Geometry optimization =====
-First take a look at the complete geometry in ''all.xyz'' using ''vmd''. As you can see, this is a much larger geometry than what we had before and would therefore take a lot longer to optimize. This is why some tricks are used in ''geo_opt.inp'': For the nanoribbon (''mol.xyz''), we use the Density Functional based Tight-Binding (DFTB) method instead of GPW and couple the systems together by Force Fields (''FIST''). Look at the CP2K input file ''geo_opt.inp'' to get an idea how that looks like and then run the simulation.
+First take a look at the complete geometry in ''all.xyz'' using ''vmd''. As you can see, this is a much larger geometry than what we had before and would therefore take a lot longer to optimize. This is why some tricks are used in ''nanoribbon-geo_opt.inp'': For the nanoribbon (''mol.xyz''), we use the Density Functional based Tight-Binding (DFTB) method instead of GPW and couple the systems together by Force Fields (''FIST''). Look at the CP2K input file ''nanoribbon-geo_opt.inp'' to get an idea how that looks like and then run the simulation.
 Like with the geometry optimization in the previous examples, you now should have a file ''nanoribbon-geo_opt-pos-1.xyz''.