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quantumespresso:構造緩和 [2018/11/25 19:03] koudai [注意] |
quantumespresso:構造緩和 [2018/11/25 19:04] koudai [注意] |
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* conv_thrが大きいと、出力ファイルに" | * conv_thrが大きいと、出力ファイルに" | ||
* 構造緩和の結果、結晶が別の対称性になってしまう場合、プログラムが以下のエラーを出して止まってしまいます。その場合は& | * 構造緩和の結果、結晶が別の対称性になってしまう場合、プログラムが以下のエラーを出して止まってしまいます。その場合は& | ||
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
Error in routine checkallsym (2): | Error in routine checkallsym (2): | ||
not orthogonal operation | not orthogonal operation | ||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | ||
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