Questions tagged [dftb-plus]
DFTB+ is a software package that can carry out fast quantum mechanical calculations using the Density Functional Tight-Binding method
3
questions with no upvoted or accepted answers
3
votes
0
answers
56
views
Calculation of DOS from DFTB+?
I am trying to calculate the DOS and PDOS for a graphene-DNA structure. Upon referring the manual, I understand that we need to have charges converged before computing the DOS. Following this, I have ...
- 2,622
2
votes
0
answers
32
views
How do I fix the 4 nodes ignored DFTB input file error in the attached input file?
I am trying to run MD using DFTB+ v 22.2, however, my input fails with the following errors:
...
- 233
2
votes
0
answers
50
views
DFTB+ parameters for additional atoms
I wonder if anyone here knows about additional atomic parameters and interactions sets for atoms not currently present in the DFTB parameter sets. The parameter sets are located at DFTB parameters. ...
- 233