Differences

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--- howto:dft_u [2023/11/23 09:54] – Add results krack
+++ howto:dft_u [2023/11/23 10:23] (current) – Fix typo krack
@@ Line 222: / Line 222: @@
 &END FORCE_EVAL
 </code>
+The suggested Hubbard U<sub>eff</sub> value of 1.9 eV for iron using ''CP2K'' has been retrieved from the work of [[https://doi.org/10.1021/acs.est.7b01670|Kéri et al., ES&T 51, 10585-10594 (2017)]].
 The calculations for different cell sizes, e.g. for 98% of the experimental cell volume, can be accomplished by changing the scaling factor ''f100'' in this line
 <code>
@@ Line 230: / Line 232: @@
 @SET a         8.56*${f098}
 </code>
-and likewise of other cell sizes. It recommended to start with a cell size close to the assumed minimum and to employ the wavefunction restart files consecutively for the larger and smaller cell sizes to avoid a convergence to different states for compressed and enlarged cells.
+and likewise for other cell sizes. It recommended to start with a cell size close to the assumed minimum and to employ the wavefunction restart files consecutively for the larger and smaller cell sizes to avoid a convergence to different states for compressed and enlarged cells.
 Running the example above while applying the scaling factors ''f094'' to ''f112'' using the CP2K version 2023.2 resulted in the following total energies:
 <code>
 # a [Angstrom]  Total energy [Hartree]
-.38525       -4466.80963727
+.385257      -4466.80963727
 .444310      -4466.85496007
 .502549      -4466.88640521