DOS of V2ZnO4


I had a few questions about the mp-1040983:

  1. I have noticed that the DOS from the mp-1040983 does not correspond with its band structure in the api. Also, there are no DOS or band structures for this material on the website. It can only be pulled from the API.
  2. I have tried to use the poscar, kpoints and incars as published in the calculations section for this material on the website, and they my result for dos does not match what API gives.
  3. There are some flags in the incar that cannot be explained:
    for instance, an initial spin of -0.02 on the O atoms do not quite make sense since this is an ionic crystal and O is mainly O2- with net spin zero or should be positive with small values if there is slight ligand (O2-) to metal (V) charge transfer expected.
  1. I will take a closer look at this discrepancy and why it may not be displaying on the site.

  2. You should try and pull the input data from the individual line-mode and uniform NSCF calculations found here: mp-1040983: V2ZnO4 (Trigonal, P3m1, 156). These have different task_id values.

– Jason

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