标题: 求助：CASTEP运行出现问题 [打印本页] 作者Author: Fermium 时间: 2019-4-28 19:49 标题: 求助：CASTEP运行出现问题 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？
