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Are mutiple spin states between reactants and products and ROHF allowed in NEB search?
Very Best Regards!
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Dear Developers,
I really enjoy employing dftb+ in my research and have obtained a number of brilliant results in the past. However, when testing the new version dftb-20.2.1 i have encountered the …
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Should create the first release once DFTB+ 21.2 is released.
cc @aradi
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Dear users,
I am Daniele Veclani and I'm DFTB+ user. I want to use DFTB+ to perfom some calculation with DFT-D4. I am able to use a D4 dispertion correction but during calculation I obtained this e…
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Needs some information on test development
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There's an issue with the printout of the spin in the "Calculation Setup" section. Regardless of the specified value of `--uhf`, 0.0 is always printed. Also, sometimes the `uhf` value is silently igno…
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Dear all,
I'm a newbie user of DFTB+,
I've performed molecular dynamics simulations, the dynamics stopped after a few steps with this following error:
"/var/spool/slurm/job00041/slurm_script:…
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Unfortunately, the NAG compiler can not compile toml-f, as it does not like the procedure pointer assignment in the pure `sort_keys` subroutine in sort.F90. I think, it is a compiler bug, and I've rep…
aradi updated
2 years ago
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**Describe the bug**
DFTB+ crashes before completing the first geometry step when performing a simulation of a large system (a nanoparticle immersed in water, ~6000 atoms) on very many cores (120 cor…
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**Is your feature request related to a problem? Please describe.**
DFT-D3 is currently implemented using a redistributed version of the original `dftd3` program licensed under GPL-1.0 (or later). D…