Differences

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

--- exercises:common:wf [2022/09/20 14:58] – created jglan
+++ exercises:common:wf [2022/10/31 18:12] (current) – old revision restored (2022/09/20 15:06) jglan
@@ Line 4: / Line 4: @@
  $W = -e\phi - E_f$
+where  $\phi$  is the electrostatic potential in the vacuum and  $E_f$  is the Fermi level of the surface.
+Those two quantities can be obtained from [[https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/PDOS.html| PDOS]] and [[https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/V_HARTREE_CUBE.html | V_HARTREE_CUBE]].
+One can use [[https://www.cp2k.org/tools:cubecruncher | Cubecruncher]] to compute the profile along the normal of the surface to obtained the electrostatic potential of the given surface and vacuum.
+<code>
+cubecruncher.x -i input.cube -o output.cube -1d_profile 3 0.001
+</code>