在castep文件中显示如下，
BFGS: Warning - looks like this system is as converged as possible.
       Maybe your geometry convergence tolerances are too tight?
  
BFGS: finished iteration   102 with enthalpy= -2.33848980E+003 eV
  
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
| Parameter |      value      |    tolerance    |    units   | OK? | <-- BFGS
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
|  dE/ion   |   1.948076E-006 |   5.000000E-006 |         eV | Yes | <-- BFGS
|  |F|max   |   3.107703E-002 |   1.000000E-002 |       eV/A | No  | <-- BFGS
|  |dR|max  |   2.729999E-004 |   5.000000E-004 |          A | Yes | <-- BFGS
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
  
BFGS : Geometry optimization completed successfully.

但在job explorer则显示"the job has failed".这是怎么回事，在castep有警告：“There were at least    13 warnings during this run ***
  *** => please check the whole of this file carefully!  ” ，但怎么着错误原因。刚开始利用这个优化的结构继续计算性质，在job explorer中仍显示failed的错误信息，而且选了pdos的计算，但分析时却选不了partial选项，不能画PDOS图。
希望高手指点一二。 返回小木虫查看更多