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[CASTEP/Dmol3/MS] 用ms优化时,信息显示优化成功。但是找不到outmol文件

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这种情况怎么去获得优化成功后的outmol文件

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133

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 楼主 Author| 发表于 Post on 2021-4-3 15:31:42 | 只看该作者 Only view this author

用MS优化完显示的是成功优化,但是在优化后的文件找不到outmoi文件,然后显示的这....

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[size=-1]2021/04/03@15:29:13
[size=-1][BSCY1] - FeO (1 0 0) (3) DMol3 GeomOpt
[size=-1]WARN
[size=-1]Failed to download file: FeO__1_0_0___3__DOS.pdos_weights
[size=-1]2021/04/03@15:29:13
[size=-1][BSCY1] - FeO (1 0 0) (3) DMol3 GeomOpt
[size=-1]ERROR
[size=-1]Error opening file C:\Untitled_Files\Documents\FeO (1 0 0) (3) DMol3 GeomOpt\FeO (1 0 0) (3)_BandStr.outmol as download target.
[size=-1]2021/04/03@15:29:13
[size=-1][BSCY1] - FeO (1 0 0) (3) DMol3 GeomOpt
[size=-1]WARN
[size=-1]Failed to download file: FeO__1_0_0___3__BandStr.outmol
[size=-1]2021/04/03@15:29:13
[size=-1][BSCY1] - FeO (1 0 0) (3) DMol3 GeomOpt
[size=-1]ERROR
[size=-1]Error opening file C:\Untitled_Files\Documents\FeO (1 0 0) (3) DMol3 GeomOpt\FeO (1 0 0) (3)_BandStr.bands as download target.
[size=-1]2021/04/03@15:29:13
[size=-1][BSCY1] - FeO (1 0 0) (3) DMol3 GeomOpt
[size=-1]WARN
[size=-1]Failed to download file: FeO__1_0_0___3__BandStr.bands
[size=-1]2021/04/03@15:29:13
[size=-1][BSCY1] - FeO (1 0 0) (3) DMol3 GeomOpt
[size=-1]ERROR
[size=-1]Files not removed from server due to previous errors.
[size=-1]2021/04/03@15:29:13
[size=-1][BSCY1] - FeO (1 0 0) (3) DMol3 GeomOpt
[size=-1]WARN
[size=-1]As instructed, files have been left on remote server, these may need to be manually archived.

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