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fliablepig

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[交流] 【求助】vasp里如何进行frozen phonon计算（在下初学者）已有2人参与

请教各位大侠，如何设定参数，在vasp里实现frozen phonon的计算啊。在下初学者，万分感谢！！！

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1楼 2011-01-08 23:53:48

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小木虫(金币+0.5):给个红包，谢谢回帖
zhang668(金币+1): 谢谢交流 2011-05-28 18:00:05

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Originally posted by fliablepig at 2011-01-08 23:53:48:
请教各位大侠，如何设定参数，在vasp里实现frozen phonon的计算啊。在下初学者，万分感谢！！！

这是我摘录自VASP论坛的

you can calculate the gamma-point phonons with vasp.4.6, using a frozen phonon approach
please use IBRION=5 in that case, and set POTIM = 0.015 (as the harmonic limit is assumed)
in case you do not need all modes, please use the Selective dymanics key in POSCAR and just allow the vibrations you are intrested in (by setting F/T ) in order to save CPU time. it is not possible to continue a broken phonon job (keeping the info) it has to be restarted from the beginning.
relativistic effects can be simulated by using spin-orbit splitting (please have a look at the LSORBIT tag, and the additional parameters you have to set.