On 13/11/2024 19:09, fatemeh mahmudi wrote:
Hi Dear users What the meaning of |dv-scf|^2 in the output file of phonon calculations?
In the self-consistent procedure an input potential Vin produces an output potential Vout. The quantity |dv-scf|^2 is, if I understand it right, |dv-scf|^2 = \sum_{i=1}^N (Vout(r_i)-Vin(r_i))^2 / N^2 where the sum runs over the points r_i of the real-space grid spanning the unit cell. Convergence is declared when |dv-scf|^2 < tr2_ph, the latter being a parameter passed in input.
The choice of the potential as self-consistent variable and of the related convergence threshold dates back to many years ago. I think it is suboptimal and should be revised.
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