(VASP MD) Information: wavefunction orthogonal band

跑VASP MD时，电子步收敛后，遇到以下提示：

Information: wavefunction orthogonal band

VASP forum 回答：

The line indicates that a band crossing occured between the old and the new prediceted wavefunction.
Please set IWAVPR=11 in INCAR.

可能原因：

The message indicates that bands have crossed during the scf procedure, which causes difficulties in the
extrapolation of the wave functions and charge densities.

Most probably, the ionic step widths are too large (due to the elevated temperature) to make a reasonable prediction of the wavefunctions and the charges for the next step.

尝试解决方法：

在INCAR中设置IWAVPR=11，可适当减小MD步长（POTIM）

实践经验

这个问题在用VASP跑MD时遇到过，按照vaspwiki建议IWAVPR=12 if IBRION=0 (MD)，但结果仍然出现！设置IWAVPR=11正常了