1.ENCUT【待完善】 DFT calculations rarely use a completely converged plane-wave basis, but that convergence is usually unnecessary . However, incomplete basis set calculations using different cell sizes require that each calculation use the same Ecut . Details: T ...
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0.加快收敛速度之EDIFF参数设置 EDIFF -tag EDIFF = Default : EDIFF = Specifies the global break condition for the electronic SC-loop . The relaxation of the electronic degrees of freedom will be stopped if the total (free) energy change and the ba ...