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### Discussed in https://github.com/dftbplus/dftbplus/discussions/1065
Originally posted by **gekbuccella** July 13, 2022
Dear DFTB+ users,
I'd like to ask your opinion about a memory issue g…
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I just started to play with DFTB+, last stable version installed with anaconda on a CENTOS 7 dell R640 computer (48core, 392GB RAM)
I try to play with a 20Ang box of 266 water with a small organic …
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How can I output the interaction energy between external charge and system? And how can I decompose the corresponding force?
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Hello,
If this thermostat is not written at every iteration:
MDRestartFrequency = 2
there is a problem with:
66, in load_thermostat
iter_lines = iter_lines_list[self.iter_num]
Index…
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This runtime warning for a temporary array creation is flagged by Intel
```
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| DFTB+ development version (commi…
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**Is your feature request related to a problem? Please describe.**
The new geometry driver does not allow constraining of angles or lattice vector lengths yet.
**Describe the solution you'd like…
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Version 22.1
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CalculationFailed: Calculator "dftb" failed with command "dftb+ > dftb.out" failed in /root/ZrO with error code 127
```python
import numpy as np
import matplotlib.pylab as plt
from quippy.pote…
e-724 updated
2 years ago
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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…
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**Describe the bug**
Many thanks for implementing the xTB Hamiltonian in dftb+ @awvwgk
So I would like to rerun the recipes/moleculardynamics/md/dftb_in.hsd with GFN2-xTB Hamiltonian.
from https:…