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APW missing energy parameters #126
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The problem was traced back to the NOMAD datamodel, where |
Let's use this issue to
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Regarding local orbitals, there are two types, each with similar boundary conditions 12:
So, this should be updated in the orbital and general overview. Fleur, meanwhile, lists other local orbitals, namely SCLO (and those with orders > 0 called HDLO), as well as HELO. 3 HELO is more so geared towards unoccupied orbitals, differing only in the boundary conditions to be met. 34 My takeaway is that the fleur noemclature is the most detailed, to the point that i may become niche to other APW users. Moreover, the automated determination of the energy parameter with HELO's is only sensible for fleur. I'm still unsure on which terminology to settle. Footnotes
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From today's discussion with another exciting expert:
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The
energy_parameter
in the APW codes is reported as anundefined vector
. This has been verified for exciting and Wien2k, whereas fleur does not apply.The text was updated successfully, but these errors were encountered: