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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 ...
题记: I am lucky to stay with Andreas Hermann for nealy five months. Today maybe the last day to stay with him. Thanks for his help, for him to share his luck to me. Light at the end of the tunnel. 1. Symmetry …………………… Analysis of symmetry for initialpositions (s ...
1. VASP优化结构的内部过程怎样?哪些参数会影响结构优化的结果?学习从摘录开始 (1)LiH6 ThePerdew-Burke-Enzerhof (PBE) exchange–correlation functional (26), an energycutoff of 500 eV , and all-electronplane-wave basis sets within the projector augmented wave (PAW) method (27)have b ...