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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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https://github.com/certik/theoretical-physics/blob/e5b5382ee9fdc5cbd51509e96e2de39e4d5b01b1/src/quantum/dft.rst?plain=1#L46
Missed `$` I think so `\dots` just appears as "dots" in the text.
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How?
Not in repo.
Compiled most recent version from the website, no fftw3f, just fftw-wisdom.
Could not find dev package.
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Hello,
I have successfully built SPK_MPI under the guidance of README file in examples/COUPLE/lammps_spparks. It worked well in the potts directory. Then I typed “make mode=lib mpi” to build spparks…
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A nice feature of atomate2 is the universal workflows which can be run using multiple DFT calculators (e.g., elastic, phonon, defect workflows). As the number of DFT codes grows (currently including V…
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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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1. `mf = mol.X2C_KS()` does not work with an AttributeError like this
```python
>>> from pyscf import gto
>>> mol = gto.M(atom='Li', basis='sto-3g', spin=1)
>>> mf = mol.X2C_KS()
Traceback (most …
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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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Implement [DFT](https://github.com/onnx/onnx/blob/main/docs/Operators.md#DFT) operator.
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Dear pyscf developers,
I'm having some trouble to understand some basics about the gto_evaluate function. I'm performing some tests with the very simple H2 molecule with the contracted STO-3G basis…