Dear Prof. Marks and Wien2k community,
Good afternoon !
Just a curiosity about the charge convergence criteria. I am optimizing
a supercell and the charge convergence limit I am using is 0.001. The same
numerical value for the energy convergence.
The energy is finally converged, but the charge is not despite the fact
that its change is below the limit in the last 10 iterations.
CarbazoleLDAopt.dayfile::CHARGE convergence: 1 0.001 -.0002028
CarbazoleLDAopt.dayfile::CHARGE convergence: 0 0.001 .0006007
CarbazoleLDAopt.dayfile::CHARGE convergence: 1 0.001 -.0002590
CarbazoleLDAopt.dayfile::CHARGE convergence: 0 0.001 .0007240
CarbazoleLDAopt.dayfile::CHARGE convergence: 0 0.001 .0008640
CarbazoleLDAopt.dayfile::CHARGE convergence: 0 0.001 .0005344
CarbazoleLDAopt.dayfile::CHARGE convergence: 0 0.001 .0005217
CarbazoleLDAopt.dayfile::CHARGE convergence: 0 0.001 .0002525
CarbazoleLDAopt.dayfile::CHARGE convergence: 0 0.001 .0004560
CarbazoleLDAopt.dayfile::CHARGE convergence: 0 0.001 .0004130
If I am not wrong, the convergence is achieved after 3 consecutive
iterations with changes below the limit, but in my case this is happening
for more than 10 iterations without convergence.
Could you please kindly explain what may be happening ?
Thank you !
Luis
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