求助：CASTEP运行出现问题

Fermium

求助大神：CASTEP（MS 8.0）进行Optimize总是job has failed，保存得到CASTEP如下：
------------------------------------------------------------------------ <-- SCF
SCF loop      Energy           Fermi           Energy gain       Timer   <-- SCF
                               energy          per atom          (sec)   <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -7.70308352E+003  0.00000000E+000                        16.77  <-- SCF
Warning, Castep has detected a problem with your maths libraries (LAPACK).
Attempting to work around the problem...
(Information for developers: zheevr diagonalisation error  0.121E-02; zheev error -0.504E-03; Hermitian error:  0.160E-03)
Work-around was successful, continuing with calculation.
Warning, Castep has detected a problem with your maths libraries (LAPACK).
Attempting to work around the problem...
(Information for developers: zheevr diagonalisation error  0.180E-02; zheev error -0.557E-04; Hermitian error:  0.312E-03)
Work-around was successful, continuing with calculation.
Warning, Castep has detected a problem with your maths libraries (LAPACK).
Attempting to work around the problem...
(Information for developers: zheevr diagonalisation error  0.158E-02; zheev error -0.915E-03; Hermitian error:  0.371E-03)
Work-around was successful, continuing with calculation.
Warning, Castep has detected a problem with your maths libraries (LAPACK).
Attempting to work around the problem...
(Information for developers: zheevr diagonalisation error  0.631E-03; zheev error  0.212E-03; Hermitian error:  0.124E-03)
Work-around failed.
Matrix diagonalisation failed. Please check the accuracy of your maths libraries.
Current trace stack:
如何解决这个问题呐？

周泓宇

我也遇到这个问题了，请问您解决了吗