Hello,
I performed doped structure in Vesta and i run the scf file for band calculation. But ı had an error as a following after scf.band calculation. what is it mean ? Thanks
task # 0
from cdiaghg : error # 170
S matrix not positive definite
Merve Özcan
The key error message indicates that the overlap matrix S is not positive definite during the self-consistent field calculations. This often arises when there are linear dependencies in the basis set due to the added dopant atoms.
Some potential solutions are:
- Carefully check your structure and pseudo-potentials to ensure the doping is properly defined. Confirm Vesta and QE setups match.
- Try increasing electronic temperature or mixer options to help SCF convergence.
- Switch to a different pseudopotential or adjust any special k-point settings.
- As a last resort, remove problematic bands if localized to a few states.
Do not hesitate to contact me if you need any help validating the system definition or adjusting SCF options. Overcoming errors like this is part of the valuable learning process as we advance materials simulations. Wishing you the very best in your research!
Regards,
#DFT #ComputationalScience #QuantumESPRESSO
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