Differences

This shows you the differences between two versions of the page.

--- howto:cdft [2018/11/02 12:45] – [Defining CDFT SCF parameters] nholmber
+++ howto:cdft [2018/11/02 12:50] – [Selected examples] nholmber
@@ Line 321: / Line 321: @@
 <note important>This simulation requires CP2K version 7.0 or later.</note>
-This tutorial is exactly the same as the Zn dimer example above but using Hirshfeld partitioning based constraints instead of Becke constraints. You can find the input files here.
+This tutorial is exactly the same as the Zn dimer example above but using Hirshfeld partitioning based constraints instead of Becke constraints. You can find the input files {{:howto:cdft-tutorial-hirshfeld.zip|here}}.
 It might be instructive to visualize how the Becke and Hirshfeld weight function schemes differ, in particular, how the methods assign a volume to each atom in the system. You can activate the section [[inp>FORCE_EVAL/DFT/QS/CDFT/PROGRAM_RUN_INFO/WEIGHT_FUNCTION|WEIGHT_FUNCTION]] to output the weight function as a cube file which you can visualize with e.g. VMD. Feel free to modify the water tutorial above to look at the differences between Becke and Hirshfeld constraints in a system with different chemical elements.