URijkl: Difference between revisions
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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.}} | ||
[[Category:Constrained-random-phase approximation]] |
Revision as of 16:05, 27 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. |