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[交流] 【求助】A类错误已有4人参与

SHFSU01_ALERT_2_A  The absolute value of parameter shift to su ratio > 0.20
         Absolute value of the parameter shift to su ratio given 2.811
         Additional refinement cycles may be required.

PLAT080_ALERT_2_A Maximum Shift/Error ............................    2.81
      Convergence of the refinement is proven with a close to zero shift/error
value for all refined parameters. Such a convergence is easily achieved
with a few additional refinement cycles at little cost.
Note: Some SHELXL-97 versions do not allow for negative Flack parameter
values. Convergence in such a case may be never reached because the
Flack parameter value is reset to zero.

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