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Would it be possible to extract the SK-TB parameters from Siesta using sisl ?
The methods is described here : https://journals.aps.org/prb/pdf/10.1103/PhysRevB.56.12250 [1]
Therefore, the questi…
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I cannot find the STO file for the ob2 Slater Koster file.
It would be very helpful if you provided the STO file, as it is required for excitonic analysis using
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Hi all,
I am rather new to DFTB/LATTE and this issue may not be an issue at all for more experienced users. But I find it very daunting to translate DFTB parameter files obtained from websites such a…
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**Describe the feature**
A suite of tight-binding models typically used for testing and general purpose, lets first compose a list of useful tight-binding models:
- [x] graphene, possible argument…
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Where can atomic basis sets for materials be obtained from in the source code? We need basis atomic set for our research project. Where are the basis sets you mentioned in this link: https://docs.pybi…
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I'm filing this issue here as it seems likely that the issue originates with the tblite library. If you prefer I file this as a DFTB+ issues let me know and I can report it there.
Using ammonia cr…
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Dear Developers and Users,
I would like to compare the electronic parameters generated from various functionals. But I have ran into some errors in using both LDA and GGA functionals.
About cod…
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Hi, Dr Dalum, I have some problems regarding the calculation procedure, could you help me out?
1. About data generation.
cols = gen_bands(Helicene(N=7), xsymbol=:δz, bounds=(0.5, 1.0), nsamples=…
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Hi,
I'm encountering an error while using the wannier90 code in the final step of processing a two-dimensional structure that has been vacuumed along the x-axis using Wien2k's code. The error message…
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**Describe the bug**
!!! [common] AtomParameters/ra:
Mismatch between specified total charge and occupations (0.00000000 vs. 2.00000000)
**To Reproduce**
Ra {
AtomConfig {
Atomic…