Dmol算过渡态总是失败，怎么解决？

zzm925427892

用DMOL算过渡态，总是失败，调大smearing，SCF步数，都试过，依然没有解决？哪位给小弟看一下？万分谢谢~
下面是结果

Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
Message: License checkin of MS_dsolid successful
Peak memory usage: 501764 kB on current thread
... Calling mpi_abort ...
Errors from parallel task 24:
Peak memory usage: 493248 kB on current thread
... Calling mpi_abort ...
Checked out license feature: MS_dmol <v2014.10> [for Accelrys_LSD] (4 copies)

Checked out license feature: MS_dsolid <v2014.10> [for Accelrys_LSD] (4 copies)



Fatal error in MPI_Abort: Invalid communicator, error stack:
MPI_Abort(141): MPI_Abort(comm=0xcec06c58, errorcode=200) failed
MPI_Abort(79).: Invalid communicator
Fatal error in MPI_Abort: Invalid communicator, error stack:
MPI_Abort(141): MPI_Abort(comm=0x0, errorcode=200) failed
MPI_Abort(79).: Invalid communicator

DMol3.pl message: DMol3 job finished in 6 hr 34 min 1 sec.