Aug 30, 2024 · Fast-mode predictions will crash together with finite difference (IBRION=5,6): At the end of the calculation the fast-mode is supposed to deallocate important ...
Aug 14, 2024 · LEPSILON = .TRUE. These may be used in combination with IBRION to obtain additional dielectric properties: IBRION = 5 or 6 ! Calculated using finite differences ...
Aug 26, 2024 · Review and cite VASP protocol, troubleshooting and other methodology information | Contact experts in VASP to get answers.
Aug 12, 2024 · In this work, we have performed a quantum chemical study for the selective oxidation of propane to propene on the M1 phase of a mixed-metal oxide catalyst, ...
20 hours ago · In addition to that, "stress–strain" approximation has been used to in VASP with IBRION = 6 and ISIF = 3 parameters to calculate elastic constants [57].
Aug 11, 2024 · I am wondering what might be wrong with my band structure. I did the calculations using VASP and plotted the results using Origin.
Aug 23, 2024 · Density functional theory (DFT) calculations were performed using the Vienna ab initio simulation package (VASP) [30, 31]. The exchange and correlation effects ...
Aug 30, 2024 · This manual describes the operation method of each function of Winmostar (TM). The latest version of this document is available from Official site.
Aug 19, 2024 · 当IBRION不等于0时，ISIF默认为2，此时会进行结构优化，包括离子位置的调整。ISIF的不同取值对应不同的优化范围： - ISIF=0：计算力，但不改变结构。 - ISIF=1：只 ...
Aug 16, 2024 · VASP中可以通过设置ISIF标志为2来计算弹性常数矩阵。在INCAR文件中添加以下参数： ``` ISIF = 2 IBRION = -1 NSW = 0 ``` 运行计算后，VASP将输出弹性常数矩阵，其中 ...
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