跑VASP MD時，電子步收斂后，遇到以下提示：
Information: wavefunction orthogonal bandVASP 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.
嘗試解決方法：
在INCAR中設置IWAVPR=11，可適當減小MD步長（POTIM）
實踐經驗
這個問題在用VASP跑MD時遇到過，按照vaspwiki建議IWAVPR=12 if IBRION=0 (MD)，但結果仍然出現！設置IWAVPR=11正常了