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Dear developer,
I enumerate about 600 configurations. After I finished about 200 DFT calculations, I fit a cluster expansion. The CV score is about 5% and the ground state configurations are there …
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Please can a code be added for evidence based on computational calculations.
I might suggest that a new type of child for evidence is needed, "computational evidence" which would include things like …
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I have stumbled upon this error message a couple of times now. Here are the input and output files for a case where the error appeared:
[scan_ltls_symm_gena2s_forgit.log](https://github.com/nwchemg…
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@unkcpz thanks for starting this project. I've been meaning to code up a nice Julia wrapper around Libxc for quite some time myself as well, but haven't really managed to get properly started. Since I…
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Hello
I was trying to run some low dimension test cases
for metallic systems using pbc library and I found
the scf procedure of KRHF is not stable.
Does pbc support dft method for low dim…
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Hi all,
I am trying to converge the unit cell energy of the silicon lattice using PBE0 functional to get as accurate of an answer for the direct band gap as I possibly can. Example code is attached…
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I'm trying to do some test calculations with DFT. I manage to use PBE functionals in this way:
```
mf = dft.RKS(mol)
mf.xc = 'PBE'
mf.kernel()
```
but this fails:
```
mf = dft.RKS(mol)
…
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We've been using the [Questaal code](https://www.questaal.org/) and while it does come with some plotting tools the outputs are tricky to customize and don't really fit our house style. This makes it …
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**Submitting author:** @lucydot (Lucy Whalley)
**Repository:** https://github.com/lucydot/effmass
**Version:** v1.0.b1
**Editor:** @katyhuff
**Reviewers:** @ajjackson, @bocklund, @mkhorton
**Arch…
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Hi Shankar,
I did a fix potential calculation based on my VASP structure results, it was about a Volmer reaction related to one electron transfer, like (H+ + e- => H*). The H was surround by explic…