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Extract FHI-aims ZPE #262

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ndaelman-hu opened this issue Nov 4, 2024 · 0 comments
Open

Extract FHI-aims ZPE #262

ndaelman-hu opened this issue Nov 4, 2024 · 0 comments
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feature / enhancement New feature or request

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@ndaelman-hu
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A user pointed out that FHI-aims outputs the two total energy values:

  • “Total energy of the DFT / Hartree-Fock s.c.f. calculation”
  • “Final zero-broadening corrected energy”,

but only the former is processed by the parser.
@ndaelman-hu ndaelman-hu added the feature / enhancement New feature or request label Nov 4, 2024
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