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
- [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. | 
