| 查看: 2434 | 回复: 12 | ||||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||||
gongjijun木虫 (正式写手)
|
[交流]
【求助】castep 能量计算失败！已有6人参与
|
|||
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 |
回复此楼» 收录本帖的淘帖专辑推荐
 计算MS等 |
» 猜你喜欢
之前让一硕士生水了7个发明专利，现在这7个获批发明专利的维护费可从哪儿支出哈？
已经有5人回复
-
博士读完未来一定会好吗
已经有29人回复
-
博士申请都是内定的吗？
已经有5人回复
-
到新单位后，换了新的研究方向，没有团队，持续积累2区以上论文，能申请到面上吗
已经有12人回复
-
投稿精细化工
已经有4人回复
-
高职单位投计算机相关的北核或SCI四区期刊推荐，求支招！
已经有4人回复
-
导师想让我从独立一作变成了共一第一
已经有9人回复
-
读博
已经有4人回复
-
JMPT 期刊投稿流程
已经有4人回复
-
心脉受损
已经有5人回复
» 本主题相关价值贴推荐，对您同样有帮助:
CASTEP计算出现你们经常出现的问题了，过来瞧瞧。
已经有11人回复- 请问96G的内存, 12核, 2.66GHz 的电脑配置, CASTEP能计算最多的原子数 ？
已经有23人回复
- 求助castep计算中：晶胞总能量E 与晶胞体积V 的关系图如何得到，看内容
已经有24人回复
- CASTEP 能量曲线上升 但是收敛了
已经有13人回复
- 【求助】CASTEP模块几何优化失败，求解决方案。失败原因详见本帖内容
已经有32人回复
- 【求助】Castep中如何计算自由原子的能量？
已经有10人回复
- 【求助】用castep优化并计算氧气分子的能量出错
已经有10人回复
- 【原创】测试了一下，大概得出castep计算所需内存量与计算体系的关系！与大家共享！
已经有32人回复
suman
木虫 (著名写手)
- 应助: 8 (幼儿园)
- 金币: 2867.1
- 散金: 110
- 红花: 5
- 帖子: 1093
- 在线: 528.2小时
- 虫号: 165799
- 注册: 2006-01-13
- 性别: GG
- 专业: 化学反应工程
11楼2010-05-21 13:48:18