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[求助]
Delta-SCF计算不能自洽收敛,请高手指点。
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通过occupations将电子的占据情况进行了改变,实现了exciton计算。但是自洽过程中总是来回振荡无法收敛。请高手指点迷津。 scf convergence threshold = 1.0E-06 estimated scf accuracy < 2.91950132 Ry estimated scf accuracy < 0.72957129 Ry estimated scf accuracy < 0.62084813 Ry estimated scf accuracy < 0.12081516 Ry estimated scf accuracy < 0.07122021 Ry estimated scf accuracy < 0.06479327 Ry estimated scf accuracy < 0.05904957 Ry estimated scf accuracy < 0.03424602 Ry estimated scf accuracy < 0.02444363 Ry estimated scf accuracy < 0.02816068 Ry estimated scf accuracy < 0.01801883 Ry estimated scf accuracy < 0.04136391 Ry estimated scf accuracy < 0.02653861 Ry estimated scf accuracy < 0.01533584 Ry |
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