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For DFTB3 optimized syn-cis-coumaric acid, or the anti-trans one, DFTB3 excitation energy calculations are all OK at the convegence threshold of 1E-4 in optimization, but when that is lowered to 1.…
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* [x] #89
* [x] #90
* [x] #91
* [x] single quotes instead of double quotes for security reasons: https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/blob/main/pm_dftb_opt_w…
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---------------------------------------------------------------------------
ModuleNotFoundError Traceback (most recent call last)
/tmp/ipykernel_26588/90115364.py in
20 …
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USPEX can work with dftb+ since their version 10. They provide an example with Carbon, which is example 25. I checked that this example 25 works with dftb+ 18 and 19, but no more with dftb 20 nor 21. …
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**Describe the bug**
Using the code repeatedly via the API many lead to file ID exhaustion.
**To Reproduce**
Initializing, running and desctucting DFTB calculator via the API more than 65000 time…
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I ran the geometry optimization of adsorption of an organic molecule on the iron surface using DFTB + 21.2, but encountered a problem.
```
-> Unexpected end of data
Path: dftbplusinput/Hamiltoni…
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**Describe the bug**
DFTB+ fails to compile with ELSI >= 2.9.0 (works with 2.8.2).
**To Reproduce**
Get DFTB+ from git `8adfba7ef4b7c9a3bca418bce0889fa92d99fca9`
Download ELSI version 2.9.0:…
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**Describe the bug**
Commit [36d61b61](https://github.com/dftbplus/dftbplus/pull/1066) breaks for gen files without a line termination on last line for some compilers.
Regression tests sockets…
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**Describe the bug**
I observed both normal terminations of a calculation and NaN energy values in the SCF based on an identical input file depending on the mode of execution (binary vs. API). I susp…
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Dear developers,
I experienced a problem when compiling DFTB+21p2 with the xTB option turned on. The compilation details are:
WITH_OMP TRUE
WITH_TBLITE TRUE
WITH_ARPACK TRUE (The ARPACK libr…