URijkl
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 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 ...
This file is only written if WFULLxxxx.tmp are present in the working directory.
| Mind: Available as of VASP.6.5.2. |