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I am trying to do G0W0 calculations for crystal with different initial orbitals. But, I get an numpy.core._exceptions.MemoryError when using screened functionals as initial orbital. It seems the G0W0 …
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Hello. I'm trying to draw orbital and density figures from TDDFT results by Q-Chem.
Following this site (https://theodore-qc.sourceforge.io/docs/orbitals_and_densities.html), after running 'analyze…
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### Describe the bug
The SCF cannot converged for NaCoO in 200 steps.
The last steps are:
```
ITER TMAG AMAG ETOT(eV) EDIFF(eV) DRHO TIME(s)
GE1 6.00e+00 6.81…
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[ This is kind of a wishlist item, and it might not be worth the development effort. ]
It would be cool to have a Platform-specific LFBGS minimizer that can run on the GPU. I looked around and found …
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### Steps to reproduce the issue
```console
$ spack spec -I cp2k+cosma+libvori+mpi_f08+pexsi+plumed+pytorch+quip+sirius+spglib+ipo+elpa+dlaf+openmp build_system=cmake lmax=7 ^cosma+shared ^cmake/v…
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Which overlap integrals are implemented on this package? @greglandrum
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hello! i get an error when i run——python diffcsp/run.py data=perov_5 expname=reproduction_diffcsp_perov
diffcsp/run.py:172: UserWarning:
The version_base parameter is not specified.
Please spe…
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### Details
will use uuid
### Task list for Issue attackers (only for developers)
- [ ] Reproduce the performance issue on a similar system or environment.
- [ ] Identify the specific section of th…
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### Describe the bug
Hybrid functional HSE cannot give right bandgap of Si. The bandgap of Si is only 0.03eV using HSE functional, which is even smaller than the value calculated by PBE functional.…
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Regardless of the size of the smearing and the type, the grad_k is still coming back nan. Note how large I set the smearing to be to demonstrate that it is not simply too small:
```
**************…