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Currently our `file` entry type has a 1-to-1 mapping with a file on disk, however there are many cases where databases serve archive files that aggregate data on multiple structures. I would like to b…
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It looks like 1password has changed up their file structure. This prevents gone pass from finding the needed keys and files. See the new structure below. This represents the sync'd dropbox directory f…
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For a non-atomic system, i.e., `atoms` and `positions` vectors are empty for the model, the band computation using `compute_bands` gives the following error:
```julia
ERROR: LoadError: MethodError…
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Hi, I'm very interested in your code, and there are a few questions:
1. How can I get the "network_weights_carbon.ckpt" file? When I got to the "HamGNN --config config.yaml" step, I didn't see the "n…
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when running, it gives the following error "ValueError: invalid literal for int() with base 10: '0 j=0.5 m_j=-0.5)'"
This is because kpdos.out has projection info in the following format " state # …
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Dear Sir/Madam,
I would like to inquire about the usage of the PyProcar tool for unfolding band structures in conjunction with the Quantum Espresso code.
Additionally, I am interested in knowing…
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Thank you very much for this amazing website!
There seems to be a size issue for large structures / yamls / many eigenvectors when uploading custom band.yamls, e.g., if the structure contains 500-1…
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Dear DeepH Development Team,
Recently I am using DeepH-E3 to train a modeal on my own dataset.And I have meet some problems on inference processes.As you wrote in the eval.ini file, in DFT_da…
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Dear developer,
With fermisurfer, I often calculate atomic orbital projection fermisurface.
I want to observe the surface atomic projection states in 2D fermisurface.
But, when I observe the 2d …
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Hello Dr. Ikeda,
I am doing band unfolding calculation using upho. I am getting an error something like this:
Calculate weights for wavevectors (sec.): 0.0002
Traceback (most recent call…