howto:dft_u
Differences
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Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
howto:dft_u [2023/11/23 09:54] – Add results krack | howto:dft_u [2023/11/23 10:23] (current) – Fix typo krack | ||
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&END FORCE_EVAL | &END FORCE_EVAL | ||
</ | </ | ||
+ | The suggested Hubbard U< | ||
+ | |||
The calculations for different cell sizes, e.g. for 98% of the experimental cell volume, can be accomplished by changing the scaling factor '' | The calculations for different cell sizes, e.g. for 98% of the experimental cell volume, can be accomplished by changing the scaling factor '' | ||
< | < | ||
Line 230: | Line 232: | ||
@SET a | @SET a | ||
</ | </ | ||
- | and likewise | + | and likewise |
Running the example above while applying the scaling factors '' | Running the example above while applying the scaling factors '' | ||
< | < | ||
# a [Angstrom] | # a [Angstrom] | ||
- | 8.38525 -4466.80963727 | + | 8.385257 |
8.444310 | 8.444310 | ||
8.502549 | 8.502549 |
howto/dft_u.1700733243.txt.gz · Last modified: 2023/11/23 09:54 by krack