Differences

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--- howto:dft_u [2023/11/23 09:29] – add magnetic order 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 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]
+.385257      -4466.80963727
+.444310      -4466.85496007
+.502549      -4466.88640521
+.560000      -4466.90536056
+.616690      -4466.91306948
+.672644      -4466.91064762
+.727886      -4466.89906783
+.782436      -4466.87923722
+.836318      -4466.85199239
+.889550      -4466.81806793
+</code>