URijkl: Difference between revisions

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(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...")
 
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  #  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       14.4576272582       0.0000000000
     1  1  1  1       4.3457689208       0.0000000000
     2  1  1  1        0.0000010313       0.0000031049
     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        4.6546536926       0.0000000000
     1  1  1  1        1.2535567886       0.0000000000
     2  1  1  1        0.0617934919       -0.0000371600
     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.