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gbasp2003

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203110楼: Originally posted by zhangfan2192 at 2010-07-05 21:46:51
希望各位用vasp的虫友能够讨论下neb计算中的注意事项:

不知道为什么,我在用neb计算过度态的时候总是感觉计算结果不是很理想,很难找到自己需要的结果,比如说计算的8个image的能量是单调上升或下降的,而不是抛 ...

"The NEB and min-mode following (dimer/Lanczos) saddle point finding methods use a force projection in order to direct the optimizers towards minimum energy paths and saddle points. These modifications to the force mean that the energy is no longer consistent with the force being optimized. Because of this, we can only use optimizers that are solely based upon the force (and not the energy). The quasi-Newton and quick-min (IBRION=1 and 3 respectively) optimizers that are built into VASP are both force-based, but the conjugate-gradient method (IBRION=2) is not"官网的说明,只能用IBRION=1或3来做NEB,因为NEB需要力和能量不会同步优化(同时最小化)。
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