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通过vasp进行分子动力学的计算需要进行以下具体步骤: 1 选择一个足够大的晶胞制作成POSCAR,原子数越多越好(100个以上),一般k点较小值即可,可以是一个k点,也就是使用Gamma点。 2 可以将计算得到的CONTCAR复制到POSCAR,CONTCAR可能提供初始速度。 如果没有初始速度,动力学计算会提供一个随机初始速度,这样得计算并没有问题,但是应该注意,由于初始速度的随机性,不同计算获取的运动轨迹或者相关参数会有较小出入。 3 INCAR文件的关键设置: IBRION=0 #启动分子动力学计算 POTIM=1 #分子动力学步长,一般1fs NSW=10000 #设置动力学步数 TEBEG=298 #设置初始温度 TEEND=298 #选择设置,默认和初始温度一致.

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2022-7-20 · At the beginning of the simulation, VASP attempts to read the initial bias potential from the PENALTYPOT-file. For the continuation of a metadynamics run, copy HILLSPOT to PENALTYPOT. The values of all collective variables for each MD step are listed in REPORT-file, check the lines after the string Metadynamics. Nose-Hoover thermostat.

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ram 5500 service truck with crane. May 19, 2019 · using the VASP code [17] and the projector augmented-wave (PAW) potential [18,19]. A PAW potential with a 450eV energy cutoff is used within the local density approximation (LDA) during metadynamics simulations and 600eV for other calculations. A dense 2 × 2 × 2 k-point mesh is adopted in metadynamics simulations to.

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