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**Describe the bug**
Output of lattice derivs and pressure in detailed.out is 0 in version 20.2 but not in 20.1.
**To Reproduce**
Run dftb_in.hsd in attached folder with DFTB+ V20.1 look into d…
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Some other projects regarding electronic structure methods. Maybe a few of them are interesting as well, let me know and I will collect the necessary meta data.
name | url
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DFT-D4 | htt…
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Hello,
just an inquiry, not sure if this could be a feature.
Deuterium labeling is used quite often in mass spectrometry and nuclear magnetic resonance (NMR) for compound identification of small m…
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I experienced crash of dftb+ (build 15/11/2020) **AND** with the last stable 20.2 whenever I use large periodic cell (140 atoms in the attached example) and D4 weak interactions. The crash is reproduc…
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Dear @tomaskubar
To start dftbplus with more than 1 thread one need use flag -DGMX_OPENMP=OFF, but gomp lib needed for libdftb+ , so again we need to modify ./src/programs/CMakeLists.txt like that…
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In order to more easily judge how Fortran developers actually use Fortran in real production codes (this can be useful for issues like #25), let's maintain a list of popular open source Fortran projec…
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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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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
Using dftb-plus-18.2 in Ubuntu 18.04 (intel compiler+mkl, 2019),
the program requests more and more memory as processing iterative Driver function.
Can anyone give suggestion to deal this iss…
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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…