求助：使用CASTEP的B3LYP进行氮化碳的几何优化刚开始就失败了，这是因为啥

littleyang · 发表于 Post on 2022-11-28 19:13:21

Information for developers:
ALLOCATE request failed for array "real_bands_qp" in routine "nlxc_real_band"
Current trace stack:
nlxc_real_band
nlxc_calculate
electronic_prepare_H
electronic_minimisation
check_elec_ground_state
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8
[mpiexec@ecs-46b2] ..\hydra\utils\sock\sock.c (420): write error (Unknown error)
[mpiexec@ecs-46b2] ..\hydra\utils\launch\launch.c (121): shutdown failed, sock 588, error 10093

ComputationPawn · 发表于 Post on 2022-12-10 11:21:58

可以尝试移除已完成的或计算失败的那些任务，然后重新进行优化。另外可以传一下结果文件让大家看看

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[CASTEP/Dmol3/MS] 求助：使用CASTEP的B3LYP进行氮化碳的几何优化刚开始就失败了，这是因为啥

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