计算声子谱failed, 求指点

wmg166 · 发表于 Post on 2024-4-15 20:34:06

请教大神  CASTEP 先结构优化.之后  2 * 2 * 1 报胞后,计算声子谱  encut=310 ,  task=energy GGA  PBE , failed  提示：

MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
|                                                    Memory       Disk |
| Model and support data                            109.4 MB    160.8 MB |
| Electronic energy minimisation requirements       26.4 MB       80.7 MB |
|                                              ----------------------------- |
| Approx. total storage required per process       135.8 MB    241.5 MB |
|                                                                            |
| Requirements will fluctuate during execution and may exceed these estimates |

Observer-Aya · 发表于 Post on 2024-5-21 16:01:21

有报错部分的内容吗，感觉就只是正常的设备log

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[CASTEP/Dmol3/MS] 计算声子谱failed, 求指点