9
votes
Accepted
How to do simulation when two atoms exist in the same coordinate position in the lattice?
You cannot have two atoms at the same coordinate position. The idea behind fraction occupancy is that, in a sufficient large cell, some positions will be occupied "alternated" by two ...
- 22.3k
4
votes
Lattice Thermal conductivity calculation error
Partial Answers
To remove this error
Error in routine cdiaghg (211):
S matrix not positive definite
Use PAW pseudopotential files instead of USPP. Make sure the exchange correlational functional are ...
- 1,117
Only top scored, non community-wiki answers of a minimum length are eligible