-
The example in the manual uses VASP 4.x, but links to VASP 5.x.
The main difference is that in VASP 4.x the atom symbols are in line 1, while in VASP 5.x they are in line 6.
https://github.com/dft…
-
**Describe the bug**
Segfault
**To Reproduce**
Empty Analysis {} block for a two terminal calculation, occurs with current main repository (and probably historical versions). Occurred for so…
-
**Bug**
With the attached input file and the current master built with gcc-9.2, I get a converged SCF solution, but if I request forces, I get NaN / infinity values (possibly coming from tblite? @awv…
-
OMP vector reduction(s) in ncoord.f90 ncoord_dexp() causes a seg fault for larger problems.
s-dftd2 0.5.1 tested via DFTB+ main (input in https://gist.github.com/bhourahine/50fe58099d434919a452390ae6…
-
```
75/203 Test #75: dftb+_md/SiH-surface_restart ..............***Failed 0.03 sec
md/SiH-surface_restart: TODO.
============================================================================…
-
**Describe the bug**
I am wondering what is the best setting (e.g. environment variables, `openblas` vs `mkl`, compiler options for `xtb` and backend, point of allocation of `molecule`, `results`, `c…
-
Fortran's preprocessor is rather weak. [fypp](https://fypp.readthedocs.io/en/stable/fypp.html#make) is a good alternative and it is used by quite a few projects. So, it would be nice if the linter cou…
-
**Describe the bug**
Using tblite with the velocity verlet integrator to do simple MD calculations on a H/B/N/C/Fe system I found that the system tended to fly apart due to unexpectedly high velociti…
-
I need to build a static library libarpack.a for the DFTB+ semi-empirical DFT code. When I changed to the SRC directory and issued the command
ifort -c -O2 *.f (ifort 2018.3.222)
it ended up with…
-
To find the muon stopping site of muonium, we need to run pm-muairss with the 'calculator' parameter in the ".yaml" files as being 'dftb+' (the default) or 'castep'. If we use 'castep', we need to ad…