Dear all, I am having some issues with the energy convergence of a noncollinear calculation to determine energy difference for different spin alignments. The expected energies are ~1...5 meV so energy convergence should be rather tight.
However I find that with high degauss values I cannot reach energy values with the necessary precision and with low degauss and low conv_thr I never reach convergence. So I do a restart loop with gradually smaller degauss, mixing_beta and conv_thr but the resulting "algorithm" is very slow and despite going to mxiing_beta ~0.01, degauss=0.001 I cannot reach conv_thr~1D-10 Does anyone have a hint on how to reach the desired conv_thr with reasonable "speed"? I attach the convergence behavior for decreasing degauss and mixing_beta (for values where convergence gets tricky: degauss from 0.005, 0.001, 0.0005, conv_thr=5D-10, beta=10*degauss) [image: image.png] electron_maxstep is 60 for all iterations over degauss; I have to mention that the magnetic momenta do not fluctuate anymore, it seems that there simply is a lower limit to which convergence I can achieve (?) Any help is appreciated! Thanks in advance, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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