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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This file stores | {{NB|mind|Available as of VASP.6.5.2.}} | ||
This file is written for {{TAG|ALGO}}=2e4wa and stores all off-centre Coulomb integrals | |||
commensurate with the selected k-point grid | |||
::<math> | ::<math> | ||
V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' | 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}'|} | \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> | </math> | ||
The format is as follows: | The format is as follows: | ||
# V_ijkl = [ij,R|kl,0] | # V_ijkl = [ij,R|kl,0] | ||
| Line 15: | Line 17: | ||
2 1 1 1 0.0617934919 -0.0000371600 | 2 1 1 1 0.0617934919 -0.0000371600 | ||
... | ... | ||
A proper {{FILE|WAVECAR}} file must be present in the working directory. The basis can be selected with {{TAG|DMFT_BASIS}}. | |||
Evaluation of Coulomb integrals can be computationally demanding if the number of basis functions becomes large. | |||
{{NB|tip|Use {{TAG|LDOWNSAMPLE}} to reduce k-point grid density for faster calculations.}} | |||
== Related files == | |||
{{FILE|VIJKL}},{{FILE|VIJKL}},{{FILE|URijkl}} | |||
---- | |||
[[Category:Files]][[Category:Output files]][[Category:Constrained-random-phase approximation]] | |||
Latest revision as of 09:24, 28 March 2025
| Mind: Available as of VASP.6.5.2. |
This file is written for ALGO=2e4wa and stores all off-centre Coulomb integrals commensurate with the selected k-point grid
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 ...
A proper WAVECAR file must be present in the working directory. The basis can be selected with DMFT_BASIS.
Evaluation of Coulomb integrals can be computationally demanding if the number of basis functions becomes large.
| Tip: Use LDOWNSAMPLE to reduce k-point grid density for faster calculations. |