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小木虫论坛-学术科研互动平台 » 计算模拟区 » 计算模拟 » 【分享】Ab Initio Molecular Dynamic
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[交流] 【分享】Ab Initio Molecular Dynamic 已有2人参与

From CCl：

ask： I am interested in abinitio simulation,and I am really confused about
differences between vasp&  cpmd packages. Could anybody tell me what is the
main methodology s aspects between these two software? It is better to say
that if a job which is completed with vasp ,could be done with cpmd with same
results or not?(with same plane wave cutoff and same cell characteristic in
DFT and GGA with PW91 Basis set usages.)

Answer：
I would say that there two main differences between VASP and CPMD. First, of course, as afar as I know (I am not a Vasp expert) VASP does only Born-Oppenheimer Molecular Dynamics whereas CPMD does both BO-MD and CP-MD.
Second, VASP has been designed to treat metals and is good at this whereas Carr-Parrinello-MD is really difficult if you have a metal (or anything with a zero gap).
So, if you have a metallic system, I would recommend VASP. If not, then CPMD should be fine, and faster if you use CP-MD.
Another choice (beside CASTEP), is CP2K that is really fast for non metallic systems. I do not know how good it is for metallic systems as I do not use it.
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1楼 2010-12-14 08:51:12
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了解了
只知道first不知道后几个
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2楼2010-12-15 09:59:21
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如果是VASP和CASTEP作对比，他们采用相同的参数，对金属材料会得到同样的模拟结果吗？
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3楼2018-07-10 16:11:10
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