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singlecat

木虫 (小有名气)

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[交流] 【求助】晶界优化出错求助

我用castep 计算晶界，在优化的时候出错，出错的信息是：CASTEP terminated with unknown error status，
而在castep缀的文件里给出的信息：
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+
|                                                    Memory       Disk |
| Model and support data                            147.4 MB       46.3 MB |
| Electronic energy minimisation requirements       118.5 MB       33.3 MB |
|                                              ----------------------------- |
| Approx. total storage required per node          265.9 MB       79.6 MB |
|                                                                            |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
Calculating finite basis set correction with  3 cut-off energies.
Calculating total energy with cut-off of  230.000eV.
------------------------------------------------------------------------ <-- SCF
SCF loop    Energy          Fermi          Energy gain    Timer <-- SCF
                           energy       per atom       (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -2.91573266E+003  4.62063540E+001                      26.16  <-- SCF
electronic_ideal_step_size: Error - the only valid stat. pt is a maximum.
electronic_ideal_step_size: Error - the only valid stat. pt is a maximum.
electronic_ideal_step_size: Error - the only valid stat. pt is a maximum.
electronic_ideal_step_size: Error - the only valid stat. pt is a maximum.
[2] MPI Abort by user Aborting program !
[2] Aborting program!
[1] MPI Abort by user Aborting program !
[1] Aborting program!
[3] MPI Abort by user Aborting program !
[3] Aborting program!
[0] MPI Abort by user Aborting program !
[0] Aborting program!