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【讨论】什么时候考虑使用费米占据
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vasp-ismear设置中，-1为fermi smearing。guide对0，1，2.。。。N，-5等都有设置说明，对-1 费米smearing却几乎没有说明。哪位朋友了解，什么时候考虑使用费米占据了。 下面是一段来自ms的help The Fermi option uses the aufbau principle to determine integer occupation numbers. Each iteration, once the orbital eigenvalues have been computed, the orbitals are filled from lowest energy to highest. For an open-shell system, if a specific spin state has been specified with the Spin keyword, then the alpha and beta orbital occupations are determined separately by the aufbau principle. When no spin state has been specified, the orbitals are occupied from lowest to highest without regard to spin, thereby determining the spin state automatically. |
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