VASP中IBRION 的选取

IBRION = -1 | 0 | 1 | 2 | 3 | 5 | 6 | 7 | 8 | 44 

Default: IBRION= -1for NSW=−1 or 0

= 0else

Description: IBRION determines how the ions are updated and moved.

• For IBRION=0, a molecular dynamics is performed, whereas all other algorithms are destined for relaxations into a local energy minimum.

• For difficult relaxation problems it is recommended to use the conjugate gradient algorithm (IBRION=2), which presently possesses the most reliable backup routines.

• Damped molecular dynamics (IBRION=3) are often useful when starting from very bad initial guesses.

• Close to the local minimum the RMM-DIIS (IBRION=1) is usually the best choice.

• IBRION=5 and IBRION=6 are using finite differences to determine the second derivatives (Hessian matrix and phonon frequencies),

• whereas IBRION=7and IBRION=8 use density functional perturbation theory to calculate the derivatives.

IBRION决定了离子如何更新和移动。

• 对于IBRION=0，执行分子动力学模拟，而其他所有算法都用于放松到局部能量最小值。
• 对于困难的松弛问题，建议使用共轭梯度算法（IBRION=2），目前它拥有最可靠的备份程序。
• 阻尼分子动力学（IBRION=3）在从非常差的初始猜测开始时通常很有用。
• 接近局部最小值时，RMM-DIIS（IBRION=1）通常是最佳选择。
• IBRION=5和IBRION=6使用有限差分法确定二阶导数（Hessian矩阵和声子频率），
• 而IBRION=7和IBRION=8则使用密度泛函微扰理论计算导数。