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The DFT grid schemes currently exhibit a few behaviours that seem odd / could be implemented with improvements:
1. The Treutler radial grids are implemented with different parametrization for $\xi$…
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Hi, I'm trying to run a DFT calculation to get a Potential at different distances but around 15-20A Pyscf is showing very weird behavior.
I ran the same calculation with Turbomole and it's perfectly …
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### Describe the bug
When calculating DFT+U for FeO, the calculation is incorrect when the k-point density is slightly larger。
![image](https://github.com/deepmodeling/abacus-develop/assets/11280982…
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Hi!
I am currently using abTEM to compute electron diffraction patterns. The potential is attained from DFT packages but not GPAW. I noticed that the newly updated version provides an API to transf…
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### Details
We are trying to use DFT+U method in ABACUS 3.6.0 to do SCF in a CeO2 (110) surface
And the SCF cannot converge
Input and output files:
[CeO2-dft-u.tar.gz](https://github.co…
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Attempting to do geometry optimization using xtb with orca , for example as part of crenso with the -l1opt option, fails, with indications that the optimisation is not converged for any conformer; log…
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I'm always frustrated when trying to contact an IT Focal Point 😩
Would be great to have one assigned person!
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Hello there,
I'm trying to read the code to determine which analytical expression is used for the energy gradients for dft. I have the impression that the bulk of the work happens in [GradientsBase…
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When trying to calculate a molecule very far from the coordinate center, the calculation fails throwing:
"ValueError: array must not contain infs or NaNs"
To reproduce the bug this code works:
…
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Implement [DFT](https://github.com/onnx/onnx/blob/main/docs/Operators.md#DFT) operator.