URijkl: Difference between revisions
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{{NB|mind|Available as of VASP.6.5.2.}} | {{NB|mind|Available as of VASP.6.5.2.}} | ||
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[[Category:Files | [[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]] | ||
Revision as of 16:09, 27 March 2025
This file stores the effectively screened off-centre Coulomb integrals
- [math]\displaystyle{ 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_{k}^{*\sigma'}({\bf r}+{\bf R}) w_{l}^{\sigma'}({\bf r}+{\bf R}) }[/math]
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 WFULLxxxx.tmp are present in the working directory.
| Mind: Available as of VASP.6.5.2. |