URijkl

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Revision as of 16:37, 27 March 2025 by Kaltakm (talk | contribs)

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 all WFULLxxxx.tmp files are present in the working directory.

Mind: Available as of VASP.6.5.2.