URijkl: Difference between revisions
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U_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' | U_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' | ||
w_{i}^{*\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) U({\bf r},{\bf r}',\omega) | w_{i}^{*\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) U({\bf r},{\bf r}',\omega) | ||
w_{k}^{*\sigma'}({\bf r}+{\bf R}) w_{l}^{\sigma'}({\bf r}+{\bf R}) | w_{k}^{*\sigma'}({\bf r}'+{\bf R}) w_{l}^{\sigma'}({\bf r}'+{\bf R}) | ||
</math> | </math> | ||
The format is as follows: | The format is as follows: |
Revision as of 07:48, 28 March 2025
This file stores the effectively screened off-centre Coulomb integrals
The format is as follows:
# U_ijkl = [ij,R|kl,0] # I J K L RE(V_IJKL) IM(V_IJKL) # R: 1 0.000000 0.000000 0.000000 1 1 1 1 4.3457689208 0.0000000000 2 1 1 1 0.0000021313 0.0000001349 ... # R: 2 0.000000 0.000000 1.000000 1 1 1 1 1.2535567886 0.0000000000 2 1 1 1 0.0324545667 -0.0000455665 ...
This file is only written if all WFULLxxxx.tmp files are present in the working directory.
Mind: Available as of VASP.6.5.2. |