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I would like to perform fully charge self-consistent DFT+DMFT calculations with spin-orbit coupling (SOC) using TRIQS. Does the current version of DFTTools in TRIQS support this feature? If not, I am …
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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。
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## Fix Ups
- [ ] #19
## Runtime / Memory Related Issues
- [ ] Implement Density Fitting for ERI-tensors
- [ ] Only use double precision where it is needed
## Extending the SCF submodule
- […
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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…
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I want to use ASE API to implement scan and NEB calculations, which there may be some spin change during scan or NEB process and it's not very clear to predict the multiplicity, and in quantum chemi…
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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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Hi! I'm Sella user and I'm new to see your repo. Can your method be used for PBC systems like chemical bond dissociation on surfaces?
And how can I try your method in the fastest way by using othe…
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In the pull request #11 it was suggested to do:
```
archive_qe = archive.m_context.resolve_archive(f'../upload/archive/mainfile/{path}')
archive.system = archive_qe.run[0].system[0]
```
As a …
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@wxj6000 suggests to increase the density of DFT grids to (99, 590) as the default scheme, so as to align with the newest settings in Gaussian 16. Additionally, adding a different grids scheme for pos…
sunqm updated
4 months ago