shaofeng, I don't think you can generally think that way, they are different.
In short, the process of relaxation (structure optimization) is mathematical, while the process of MD is physical. Putting it in a clearer way, the movement of ions in a system during relaxation is ruled by the algorithms you are using, whether Newton-like, or conjugate gradient, and the trajectory of the movement is meaningless. In MD, the movement of atoms in a system is assumed to obey classical mechanics, and the evolving trajectory of the system is obtained by solving a system of ordinary differential equations. This trajectory can be used to calculate various physical properties of the system. In case you are considering crystal structure of the system at T=0 K, the result of relaxation, ONLY the structure, is indeed coincident to the average of last a few snapshots of a MD trajectory in equilibrium at T=0 K. That's why there is option of MD for structural optimization in other DFT code. Huiqun Zhou@Earth Sciences Nanjing University, China ----- 原始邮件 ----- 发件人: "Shaofeng Wang" <[email protected]> 收件人: pw forum <[email protected]> 已发送邮件: Wed, 17 Jun 2015 00:33:19 +0800 (CST) 主题: [Pw_forum] Can the result of relax mode be recongnized as one representive of snapshots of molecular dynamics? Dear all, Can the result of relax mode be recongnized as one representive of snapshots of molecular dynamics? Regards, Shaofeng -------------------------------------- Shaofeng Wang, Ph.D Environmental Molecular Science Group Institute of Applied Ecology, Chinese Academy of Sciences Shenyang, 110016, China [email protected] www.iae.cas.cn _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
