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Copy file name to clipboardExpand all lines: source/source_io/module_parameter/read_input_item_elec_stru.cpp
+6-2Lines changed: 6 additions & 2 deletions
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@@ -578,7 +578,9 @@ In general, the convergence of the Broyden method is slightly faster than that o
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* 0: keep charge density unchanged, usually used for restarting with init_chg=file or testing.
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* 0.1 or less: if convergence of SCF calculation is difficult to reach, please try 0 < mixing_beta < 0.1.
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Note: For low-dimensional large systems, the setup of mixing_beta=0.1, mixing_ndim=20, and mixing_gg0=1.0 usually works well.)";
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Note: For low-dimensional large systems, the setup of mixing_beta=0.1, mixing_ndim=20, and mixing_gg0=1.0 usually works well.
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For spin-polarized calculations (nspin=2 or nspin=4) that are difficult to converge, try reducing both mixing_beta and mixing_beta_mag simultaneously, e.g., mixing_beta=0.1 and mixing_beta_mag=0.1 or lower.)";
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item.default_value = "0.8 for nspin=1, 0.4 for nspin=2 and nspin=4.";
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item.unit = "";
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item.availability = "";
@@ -611,7 +613,9 @@ Note: For low-dimensional large systems, the setup of mixing_beta=0.1, mixing_nd
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item.annotation = "mixing parameter for magnetic density";
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item.category = "Electronic structure";
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item.type = "Real";
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item.description = "Mixing parameter of magnetic density.";
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item.description = R"(Mixing parameter of magnetic density.
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If SCF convergence is difficult with spin polarization (nspin=2 or nspin=4), try reducing both mixing_beta and mixing_beta_mag simultaneously, e.g., mixing_beta=0.1 and mixing_beta_mag=0.1 or lower.)";
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item.default_value = "4*mixing_beta, but the maximum value is 1.6.";
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