CP2K Open Source Molecular Dynamics

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howto:dft_u [2023/11/23 09:54] – Add results krackhowto:dft_u [2023/11/23 10:04] – Add citation krack
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 &END FORCE_EVAL &END FORCE_EVAL
 </code> </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 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> <code>
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 <code> <code>
 # a [Angstrom]  Total energy [Hartree] # a [Angstrom]  Total energy [Hartree]
-  8.38525       -4466.80963727+  8.385257      -4466.80963727
   8.444310      -4466.85496007   8.444310      -4466.85496007
   8.502549      -4466.88640521   8.502549      -4466.88640521
howto/dft_u.txt · Last modified: 2023/11/23 10:23 by krack