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### Describe the bug
When performing calculations with `nspin=4 lspinorb=1 dft_plus_u=1` using versions 3.7.3 and 3.7.4 of ABACUS, I encountered SIGNAL9 and SIGNAL6 errors. These errors occurred when…
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@vxfung @jxzhangjhu Thanks for the nice study. Could you share more details on how DFT calculations were performed? (ex. reference to equations etc.)
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Hello,
I have a few questions regarding the calculation of the dipole moment and polarizability tensor for anisotropic media, as you mentioned these properties were part of your training data. Spec…
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As part of the AdaptiveExecution work, we need to submit a bag (oversubscribed) of low priority tasks while we are also submitting a higher priority task. When a resource available we want first the…
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First, thanks for this project! :tophat:
related to https://github.com/wellenvogel/avnav/issues/367 and https://github.com/kdschmidt1/Sail_Instrument
I noticed that the [gateway computes true w…
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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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Dear Dr. Yamashita,
When searching my systems (combing with QE7.3 code), it repeats the selections many many times, i.e., the laqa_select_id file puts out the following information from the 66th s…
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In cylindrical coordinates, computing the response from a point dipole $\delta(r - r_0)\delta(\phi)\delta(z - z_0)$ involves a Fourier-series expansion of the fields from a ring current source requiri…
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Currently the tests library cannot be used with DFTK because the error tolerances are not consistently applied. For example
https://github.com/JuliaMolSim/AtomsCalculators.jl/blob/master/src/submo…
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We've been trying to do some DFT calculations to replicate the energies of a subset of the conformers in the data files, and while we get close (with the same potential), we haven't been able to exact…