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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 19:05]
koudai [注意]
@@ Line 152: / Line 152: @@
   * conv_thrが大きいと、出力ファイルに"SCF correction compared to forces is large: reduce conv_thr to get better values"と注意が出てくるので小さくしましょう。
   * 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&systemに対称性を考慮しないというオプションnosym=.true.を加えてください。
-  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+<code>
-      Error in routine checkallsym (2):
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-      not orthogonal operation
+    Error in routine checkallsym (2):
-  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+    not orthogonal operation
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+</code>

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