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gongjijun木虫 (正式写手)
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【求助】castep 能量计算失败！ 已有6人参与
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请教各位大侠，zno 掺杂，结构优化后 计算失败，scf 到500步时出现一下信息，请大家帮我看看是什么原因，应该怎么解决：  *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy, E = -32978.88212556 eV Current free energy (E-TS) = -32978.89935616 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -32978.89074086 eV **************************************************************************** Warning: electronic minimisation did not converge when finding ground state. **************************************************************************** Writing checkpoint file... Writing model to zno_opt_3.check Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep MPI_CPU_AFFINITY set to RANK, setting affinity of rank 5 pid 18637 on host localhost.localdomain to cpu 5 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 7 pid 18639 on host localhost.localdomain to cpu 7 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 2 pid 18634 on host localhost.localdomain to cpu 2 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 1 pid 18633 on host localhost.localdomain to cpu 1 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 4 pid 18636 on host localhost.localdomain to cpu 4 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 0 pid 18632 on host localhost.localdomain to cpu 0 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 3 pid 18635 on host localhost.localdomain to cpu 3 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 6 pid 18638 on host localhost.localdomain to cpu 6 MPI Application rank 0 exited before MPI_Finalize() with status 1 |
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shelay
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