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There is a problem reading the dftb_in.hsd template in restart_filemaker.py when there are comments in certain hsd blocks. For example:
Geometry = GenFormat {
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Dear i-PI developers,
The Amsterdam Modeling Suite and all its compute methods (DFT, DFTB, ReaxFF, force fields, ML potentials, ...), can now be coupled to i-PI with minimal overhead.
I'd greatl…
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When reading the output DFTB+ file `geo_end.gen` using ASE, masses are set to the default atomic mass of the element symbol's prefix, as the custom mass is set in `dftb_in.hsd` (the DFTB+ input file) …
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Hi all,
I was doing a tutorial examples in: https://libatoms.github.io/GAP/gap_si_surface.html?highlight=gap_3b
However the below script (copied from the link) gives an error at **qm_pot = Potenti…
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System Description:
---------------------------
Processor: Intel Core i7 13700k (8 cores x 2 threads)
Memory: 50 GB
OS: Ubuntu 22 LTS on Virtual Machine
Input file:
-----------
```
Geometry …
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**Describe the bug**
The SCF calculation cannot converge when the number of MPI processors change.
**To Reproduce**
In the attached inputs, I tried to run the same simulation with different numbe…
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Dear developers,
I’m a DFTB+ user and I tried to replicate the UV absorption calculation for a macromolecule from your recipes (recipes_DFTB+/linresp/macromolecule). However the calculation ends wi…
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## Describe the bug
`cmake -DWITH_GPU=Y .` cannot find `magma` library even though it is installed and `pkg-config --libs --cflags magma` finds it
## To Reproduce
**1. Install libmagma-dev**
…
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Dear Developers,
I am new to DFTB+ and have reviewed the examples in DFTB+ recipes. It helps a lot in learning the capability of the method.
Since I am in the field of correlated materials, I a…
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**Describe the bug**
Wrappers for Custom Blas and Lapack cause build to fail.
**To Reproduce**
Working on Perlmutter at NERSC.
git clone https://github.com/dftbplus/dftbplus.git
module load…