Dear all siesta users, I'm trying to relax my structure as a device for transport calculations. The problem is at first the max force is decreasing but after few steps, it starts to increase the force as
Max 0.079799 Max 0.079719 Max 0.079560 Max 0.079341 Max 0.096854 Max 0.165617 Max 0.283777 I tried to change MaxCGDispl, MeshCutoff but in any case, this trend doesn't change. The only way that comes to my mind is to stop the calculation and again start it with the lowest force but it takes too much time. I provide here some part of my input. Any help would be appreciated Thanks, Ziba NumberOfAtoms 192 %block kgrid_Monkhorst_Pack 1 0 0 0.0 0 1 0 0.0 0 0 1 0.0 %endblock kgrid_Monkhorst_Pack DM.MixSCF T DM.MixingWeight 0.02 DM.Tolerance 1.d-3 DM.Require.Energy.Convergence T DM.UseSaveDM T DM.NumberPulay 8 SCF.MixAfterConvergence T MeshCutoff 700 Ry PAO.BasisType split PAO.BasisSize SZP PAO.EnergyShift 0.05 ev PAO.SplitNorm 0.16 MD.MaxCGDispl 0.01 Bohr MD.VariableCell F Also, I'm using GeometryConstraints and rigid in siesta 4.1-b4. [image: image.gif] [image: image.gif] [image: Mailtrack] <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> Sender notified by Mailtrack <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> 10/05/21, 04:15:24 PM
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