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Varying the ratio of
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DFT+U methods
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Orbital polarization
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Index
Additional functionalities
The standard DFT+
calculations can be performed with the keywords mentioned above. In this Section, we present additional functionalities available in OpenMX. These functionalities are available only for
scf.DFTU.Type=2
.
Subsections
Varying the ratio of two Slater integrals (
)
Estimation of
and
from input parameter