按照vasp官网的提示，我开始计算NMR，一开始我计算了官网上提供的一些例子，如AlF3,SiO2,计算结果都没啥问题。但我的体系改变后，如我建立了一个AlCl3溶液的box，以及一个分子筛的surface结构，结果都一样，core contribution中都无法计算得当，如下面所示。有没有大神指点迷津啊？ WARNING: MLR_CORE_SHIFTS: can not compute core contributions for atomic type:   1           CORE CONTRIBUTION TO SHIELDING AND SUSCEPTIBILITY ARE INCORRECT WARNING: MLR_CORE_SHIFTS: can not compute core contributions for atomic type:   2           CORE CONTRIBUTION TO SHIELDING AND SUSCEPTIBILITY ARE INCORRECT WARNING: MLR_CORE_SHIFTS: can not compute core contributions for atomic type:   3           CORE CONTRIBUTION TO SHIELDING AND SUSCEPTIBILITY ARE INCORRECT WARNING: MLR_CORE_SHIFTS: can not compute core contributions for atomic type:   4           CORE CONTRIBUTION TO SHIELDING AND SUSCEPTIBILITY ARE INCORRECT WARNING: MLR_CORE_SHIFTS: can not compute core contributions for atomic type:   5           CORE CONTRIBUTION TO SHIELDING AND SUSCEPTIBILITY ARE INCORRECT --------------------------------------------------------------------------   Core NMR properties   typ  El   Core shift (ppm) ----------------------------     1  Si       0.0000000     2  Al       0.0000000     3  O        0.0000000     4  Na       0.0000000     5  H        0.0000000 这里的core NMR properties会影响后面的结果。

按照vasp官网的提示，我开始计算NMR，一开始我计算了官网上提供的一些例子，如AlF3,SiO2,计算结果都没啥问题。但我的体系改变后，如我建立了一个AlCl3溶液的box，以及一个分子筛的surface结构，结果都一样，core contribution中都无法计算得当，如下面所示。有没有大神指点迷津啊？ WARNING: MLR_CORE_SHIFTS: can not compute core contributions for atomic type:   1           CORE CONTRIBUTION TO SHIELDING AND SUSCEPTIBILITY ARE INCORRECT WARNING: MLR_CORE_SHIFTS: can not compute core contributions for atomic type:   2           CORE CONTRIBUTION TO SHIELDING AND SUSCEPTIBILITY ARE INCORRECT WARNING: MLR_CORE_SHIFTS: can not compute core contributions for atomic type:   3           CORE CONTRIBUTION TO SHIELDING AND SUSCEPTIBILITY ARE INCORRECT WARNING: MLR_CORE_SHIFTS: can not compute core contributions for atomic type:   4           CORE CONTRIBUTION TO SHIELDING AND SUSCEPTIBILITY ARE INCORRECT WARNING: MLR_CORE_SHIFTS: can not compute core contributions for atomic type:   5           CORE CONTRIBUTION TO SHIELDING AND SUSCEPTIBILITY ARE INCORRECT --------------------------------------------------------------------------   Core NMR properties   typ  El   Core shift (ppm) ----------------------------     1  Si       0.0000000     2  Al       0.0000000     3  O        0.0000000     4  Na       0.0000000     5  H        0.0000000 这里的core NMR properties会影响后面的结果。