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Dear developers,
Currently we are performing test including pseudo-atoms in the dftb+ calculation still using the 19.1 version. We tailored specific skf-files to deal with dummy carbon atoms (label…
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**Summary**
LAMMPS currently ships with 3 different interfaces to calling LAMMPS from fortran, but none of them is actively maintained and they are broken to different degrees. This is a proposal t…
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I was built dftb+ with GPU, here I use MAGMA. But it fails each time compile eigenvects.f90. The MAGMA was built with MKL ilp64, test of MAGMA also going fine. I use same compilers for both GPU and MA…
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Dear Developers,
I am trying to compile DFTB from the master branch using cmake. (without using GPU and Plumed)
I follow the steps in the INSTALL.rst and run the following command to configure the …
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Hello, developers.
I currently tested with bhourahine:reksRefactorUpdate for the REKS code.
For cmake process, following two errors occur.
1. DFTB+ building system does not read relative path…
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It seems like DFTB+ is missing an implicit solvation model, like a polarizable continuum model (PCM) or a generalized Born (GB) model. Is there interest to have an implicit solvation model in DFTB+?
…
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Hi,
I've been looking into different dispersion corrections implemented in this and from what I can tell, the only scheme that is implemented is DFT-D4. I think it would be great if other schemes c…
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Can be set as true in dftb_in.hsd, but doesn't do anything.
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Hi,
Is there a general way of converting fitted parameters to sk parameter files (slako format) used by dftb+ code? https://www.dftb.org/fileadmin/DFTB/public/misc/slakoformat.pdf
What are the units…
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Dear Developers,
I hved tried "annealSW" at "DFTB+ Recipes" on DFTB+18.2 and 19.1.
DFTB+ 18.2 showed goot reslts (graphene structure), but DFTB19.1 showed C atoms dispersion.
(compilling conditi…