URijkl: Difference between revisions
(Created page with "This file stores the effectively screened off-centre Coulomb integrals ::<math> 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 1...") |
No edit summary |
||
Line 9: | Line 9: | ||
# I J K L RE(V_IJKL) IM(V_IJKL) | # I J K L RE(V_IJKL) IM(V_IJKL) | ||
# R: 1 0.000000 0.000000 0.000000 | # R: 1 0.000000 0.000000 0.000000 | ||
1 1 1 1 | 1 1 1 1 4.3457689208 0.0000000000 | ||
2 1 1 1 0. | 2 1 1 1 0.0000021313 0.0000001349 | ||
... | ... | ||
# R: 2 0.000000 0.000000 1.000000 | # R: 2 0.000000 0.000000 1.000000 | ||
1 1 1 1 | 1 1 1 1 1.2535567886 0.0000000000 | ||
2 1 1 1 0. | 2 1 1 1 0.0324545667 -0.0000455665 | ||
... | ... | ||
This file is only written if {{TAG|WFULLxxxx.tmp}} are present in the working directory. | This file is only written if {{TAG|WFULLxxxx.tmp}} are present in the working directory. | ||
{{NB|mind|Available as of VASP.6.5.2.}} | {{NB|mind|Available as of VASP.6.5.2.}} |
Revision as of 16:05, 26 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 WFULLxxxx.tmp are present in the working directory.
Mind: Available as of VASP.6.5.2. |