标题: 求助Materials studio中ONETEP模块结构优化时出现如下错误，还请大家帮忙看一下 [打印本页] 作者Author: 南晓 时间: 2022-6-1 09:33 标题: 求助Materials studio中ONETEP模块结构优化时出现如下错误，还请大家帮忙看一下 求助Materials studio中ONETEP模块结构优化时出现如下错误，还请大家帮忙看一下怎么解决，谢谢大家！
ONETEP terminated abnormally due to the following error:
Error in hamiltonian_dens_indep_matrices: Inversion of overlap matrix failed
... detected on MPI rank #0.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
ONETEP execution aborted
Checked out license feature: MS_onetep_site <v2017.10> [for msi] (1 copy)
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
Trapped SIGINT or SIGTERM. Exiting...
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
