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Handle changing symmetries in VASP #148

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ndaelman-hu opened this issue Aug 17, 2023 · 3 comments · May be fixed by #150
Open

Handle changing symmetries in VASP #148

ndaelman-hu opened this issue Aug 17, 2023 · 3 comments · May be fixed by #150
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ndaelman-hu commented Aug 17, 2023 •
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During a geometry optimization or frequency calculation, the symmetry of the cell can change.
When symmetry-reduction is active, the number of reduced k-point can change by ionic update.
This causes errors when reshaping eigenvalues extracted from the OUTCAR, which are contingent on the (original) no. irreducible k-points:

"root":{
  "event":string"Error reading eigenvalues"
  "proc":string"Entry"
  "process":string"process_entry"
  "process_worker_id":string"QrhFb34pRf6tYAkBJQqhpQ"
  "parser":string"parsers/vasp"
  "step":string"parsers/vasp"
  "logger":string"nomad.processing"
  "timestamp":string"2023-08-17 16:19.03"
  "level":string"ERROR"
}

The frequency calculation that brought this error to light: trash:///freqsafd_pbe.zip
@ndaelman-hu ndaelman-hu added the bug Something isn't working. It also represents a quick fix in response to a bug. label Aug 17, 2023
@ndaelman-hu ndaelman-hu self-assigned this Aug 17, 2023
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Note: when the ionic positions are updated and the main file is vasprun.xml, the <kpoints> should be derived from <calculations>, else from the "standalone" tag (under <modeling>).

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This is apparently a new VASP feature (as of version 6?), so especially with vasprun.xml one has to distinguish between the placement of <kpoints>: under modeling or calculation (only in newer versions, not sure about the single-point case).

This was referenced Aug 18, 2023
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Correction, the cause is not the VASP version, but the routines chosen to perform frequency / phonon calculations.
I came to this conclusion after finding another example that uses IBRION = 6: entry_id = y0MhHRV_TIb_zamDSdM2QB6o84bF

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148 handle changing symmetries in vasp nomad-coe/electronic-parsers
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