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quantumespresso:構造緩和 [2018/02/22 20:33] koudai |
quantumespresso:構造緩和 [2018/02/22 20:35] koudai [注意] |
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===== 注意 ===== | ===== 注意 ===== | ||
- | | + | * 実はvc-relax計算は原子位置の緩和も同時に行っています。ほとんどの場合はうまくいかないので、先にrelax計算を行ってからvc-relaxを実行しましょう。 |
- | vc-relax計算で構造緩和を行うとき、計算に必要なパラメータは最初の格子定数と原子位置の計算から出したものを使い続けます。計算が正しいか確認するため、入力ファイルを得られたパラメータでもう一度vc-relax計算をすると良いでしょう。 | + | |
- | 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& | + | |
- | | + | |
- | Error in routine checkallsym (2): | + | Error in routine checkallsym (2): |
- | not orthogonal operation | + | not orthogonal operation |
- | %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% | + | %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |