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I doing a convergence test on the meshcutoff values for a cellobiose - ionic
liquid - water system.(So we're using Cl, O, N, C, H in the system)I'm using
LDA CA Single Zeta Basis Sets, and there are 292 atoms(643 orbitals) in the
box.I performed single step CG with different Mesh cutoff values to see the
energy difference, but the energies seems to oscillate in a weird way. (Each
individual CG step meets its DM tolerance) What should I have play around with
first? initial coordination? Basis sets? Or any other
parameters?(DM.MixingWeight = 0.1, and NumberPulay is 5)Mesh Cufoff(Ry) Total
Energy(eV) 150 -43439.704028 175
-43439.701562 200 -43439.699254 250
-43439.691022 300 -43439.682910 350
-43439.695682 400 -43439.690315
