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Hello, I am a beginner user of solid_dmft. I encountered some issues while following the tutorial. In the section "5. Plotting the spectral function," I was able to easily construct the spectral funct…
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Something seems to have been changed between 2022 and February 2023.
Earlier *.traj seemed to have been parsed correctly, i.e.at least the structure was extracted. See e.g. [here](https://nomad-lab.…
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**Describe the bug**
I am trying to plot dos calculations using my own DFT-calculated doscar and vasprun. Pymatgen comes back with an error saying: KeyError: PeriodicSite. A screengrab of the error t…
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The EELS code got me thinking that it will be possible to introduce a GPAW indepedent atom potential parametrization. In this implementation the radial potential would be calculated at the first stage…
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Hi everyone,
I followed instructions in the tutorial
https://libatoms.github.io/GAP/gap_fitting_tutorial.html
everything worked fine.
In the last column of the train.xyz file, if I am not wr…
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When I calculated DMI and Jani, after merging, I found that the symmetry of the result obtained from the calculation did not correspond to the lattice symmetry, in addition, the change of the density …
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Hi,
I noticed the pyzfs package is based on wavefunction analysis, hence I post my following question relevant to wavefunction analysis. See following for more info.
See the notes from [here](ht…
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Hi Mingjian,
Thank you very much for your continued support and for answering my questions.
With the trained LJ coefficients for Si (sigma = 2.0629043239028659, epsilon = 1.5614870430532530) on …
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**Describe the bug**
I'm running QA tests on a debian package build of nwchem 7.2.0. All the CI tests that debian runs are passing, except for ch5n_nbo which fails trivially (energy difference 1e-5 …
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There are a wide variety of features in Nexus that are not documented in the QMCPACK or Nexus manuals. This issue page serves as a space to communicate which Nexus features, workflows, or associated …