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--- exercises:common:wf [2022/09/20 14:59] – jglan
+++ exercises:common:wf [2022/10/31 18:12] (current) – old revision restored (2022/09/20 15:06) jglan
@@ Line 3: / Line 3: @@
 The work function //W// for a given surface is defined by the difference between Fermi level and electrostatic potential in the vacuum:
-''$W = -e\phi - E_f$''
+$W = -e\phi - E_f$
 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://docker.axuan.wang/cp2k/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>