VRijkl: Difference between revisions
(Created page with "This file stores the off-centre Coulomb integrals ::<math> V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' \frac{ w_{i}^{*\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) w_{k}^{*\sigma'}({\bf r}+{\bf R}) w_{l}^{\sigma'}({\bf r}+{\bf R})}{|{\bf r}-{\bf r}'|} </math> The format is as follows: # V_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 14.4576272582...") |
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2 1 1 1 0.0617934919 -0.0000371600 | 2 1 1 1 0.0617934919 -0.0000371600 | ||
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{{NB|mind|Available as of VASP.6.5.2.}} |
Revision as of 16:02, 26 March 2025
This file stores the off-centre Coulomb integrals
The format is as follows:
# V_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 14.4576272582 0.0000000000 2 1 1 1 0.0000010313 0.0000031049 ... # R: 2 0.000000 0.000000 1.000000 1 1 1 1 4.6546536926 0.0000000000 2 1 1 1 0.0617934919 -0.0000371600 ...
Mind: Available as of VASP.6.5.2. |