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### Details
[H.tar.gz](https://github.com/deepmodeling/abacus-develop/files/14075071/H.tar.gz)
SCF of a single H atom (in a large cell, gamma-only) CANNOT converge when using `nspin 2` setting. Fo…
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Assume I have the electron density represented as the expansion coefficients under an DF auxiliary basis (which come from machine learning prediction). Although the kinetic energy cannot be evaluated …
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Lets denote in the t-th SCF iteration, the density matrix that goes in the Kohn-Sham equation D_in^(t), and the solution is D_out^(t). Then we do density mixing to form the next input D_in^(t+1). Now …
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Recently I am learning to use Z2pack to investigate 1D GNRs. But I have some problems when I start the example of Bismuth by using QE6.6 with Wannier90 on HPC.
The error is: AttributeError: 'NoneT…
ybfu updated
2 months ago
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Thank you for the awesome dataset!
Could you, please, specify, how was DFT run in the case of charged molecules?
For instance for key='135240259' the SMILES is `CC(=O)c1c(C)[nH]n2ccc[n+]12` , whi…
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Grad-DFT achieves something fairly complex. That along side the fact that (i) development occurred without any unit testing and (ii) it has not been exposed to a large number of users means that the p…
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Dear QE-team,
I would like to use the QE app to calculate XPS spectra. But the workflow is not finishing
I follow the Tutorial on:
https://aiidalab-qe.readthedocs.io/howto/xps.html but I nev…
bio15 updated
8 months ago
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Currently Grad DFT only supports molecules. Add the capability to add periodic boundary conditions.
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Hello,
Is there a simple way to customize the xc functional or the xc potential used in the Kohn-Sham Hamiltonian? for example: similar to PySCF code: https://github.com/pyscf/pyscf/blob/master/ex…
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### Details
I am currently developing [ELSI](https://wordpress.elsi-interchange.org/) which is a collection of various Kohn-Sham equation solvers. In abacus the input `out_mat_hs` can be used to outp…