Leif Jacobson comments

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                                            Leif Jacobson

py-xtb and xtb report different solvation energies

ps. this is on OSX 10.14.16 and I'm using the following xtb version * xtb version 6.3.3 (71d3805) compiled by 'conda@b85dec0bf610' on 2021-01-07

py-xtb and xtb report different solvation energies

Thanks for the comment Sebastian. Confirmed that `xtb --gbsa water --json --parallel 1 water.xyz` returns the same energy as the python api. I'll just use the CLI for now.

Implement k-points sampling

Thanks for the comment. Sounds like it's a feature. I'll try building DFTB+.

Implement k-points sampling

Hi @awvwgk as a follow up I got dftb+ to compile and for the same system described above it looks like convergence is pretty rapid with a pretty small MP...

energy of supercell is inconsistent with converged kpoint mesh using dftb+

@awvwgk do you expect similar behavior for GFN1-xTB? My cursory reading of the description of GFN1-xTB and my understanding of your previous comment seem to imply it shouldn't be an...

energy of supercell is inconsistent with converged kpoint mesh using dftb+

Thank you for the comment. Perhaps I am misunderstanding some details of GFN1-xTB vs. GFN2-xTB. I thought that GFN1-xTB only utilized monopolar electrostatic interactions and that higher order multipolar interactions...

energy of supercell is inconsistent with converged kpoint mesh using dftb+

@awvwgk any plans to implement this? https://pubs.acs.org/doi/10.1021/acs.jctc.4c01234