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luckywo

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[交流] 【求助】CASTEP计算出错，运行失败，请高手帮忙。已有9人参与

CASTEP在几何优化阶段就出错了，为什么？
2011/01/17@15:32:59  [FKPAM] - ZnS CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2011/01/17@15:35:46  [FKPAM] - ZnS CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from C:\Users\TOSHIBA\Documents\Materials Studio Projects\ZnS88 Files\Documents\ZnS CASTEP GeomOpt\ZnS.xsd. - binary file with castep results not present.
2011/01/17@15:35:47  [FKPAM] - ZnS CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2011/01/17@15:35:47  [FKPAM] - ZnS CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.

---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+
|                                                    Memory       Disk |
| Model and support data                            676.5 MB    213.7 MB |
| Electronic energy minimisation requirements       661.2 MB    519.2 MB |
|                                              ----------------------------- |
| Approx. total storage required per node          1337.7 MB    732.8 MB |
|

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