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--- quantumespresso:よくあるエラー [2019/03/06 23:30] – [概要] koudai
+++ quantumespresso:よくあるエラー [2021/06/27 22:04] (current) – external edit 127.0.0.1
@@ Line 7: / Line 7: @@
-====== エラーの種類 ======
+====== pw.x ======
 ===== Error in routine cdiaghg (あるいはrdiaghg) =====
@@ Line 30: / Line 30: @@
    %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-       Error in routine  cdiaghg (218):
+       Error in routine cdiaghg (460):
-        S matrix not positive definite
+       S matrix not positive definite
    %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 次のときに起こりやすいエラーです
@@ Line 43: / Line 46: @@
   * relaxやvc-relaxで得られた構造を使う
   * nbndを減らす
-  * （ウルトラソフト型、PAW型の擬ポテンシャルの場合）ecutrhoを増やす
+  * ecutwfcとecutrhoを増やす
 ==== 参考 ====
@@ Line 67: / Line 70: @@
 対策方法
-  * ecutwfcを増やす
+  * ecutwfcとecutrhoを増やす
-  * conv_thrを大きくする（1d-8程度で十分）
+  * conv_thrをゆるくする
 ==== 参考 ====
   - http://www.democritos.it/pipermail/pw_forum/2011-September/022066.html
+====== ph.x ======
+===== DFPT with the Blochl correction is not implemented =====
+    %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+       task #        18
+       from phq_readin : error #         1
+       DFPT with the Blochl correction is not implemented
+   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+テトラヘドロン法でSCF計算をしたあと、フォノン計算をしたときに発生する。
+フォノン計算で使うテトラヘドロン法のプログラムがXML形式にしか対応していないためである。
+対策方法
+プログラムをコンパイルしなおしてXMLを使えるようにする。
+  $ ./configure --enable-xml
+  $ make pw ph
+参考
+https://lists.quantum-espresso.org/pipermail/developers/2017-October/001760.html