Domain specific library for electronic structure calculations
BSD 3-Clause "New" or "Revised" License
126
stars
40
forks
source link
[fix] add contribution from PAW density to inner product of mixing density residuals #882
Closed
toxa81 closed 1 year ago
This might be the reason for unstable magnetic paw calculations. Why the non-magnetic paw converge in general - is still unclear.