Broyden-algorithm.md

@@ -33,8 +33,17 @@ stopbroyden             100     # Broyden is deactivated for iteration it=stopbr
                                 # starting from iteration it = stopbroyden+1 the algorithm again proceeds
                                 # with linear mixing and used linearmixing value for mixing
                                 # default=999999
-# Recommendation: Use  startbroyden and stopbroyden only if Broyden fails to converge. 
-#                 According experience of our collaborators, there are cases (physical problems)
+broydenautores          1       # automatic restarts of Broyden algorithm: 0-no, 1-yes (default)
+                                # the Broyden is automatically restarted if significant changes 
+                                # between two consecutive iterations is detected. 
+broydenEmaxchg          0.1     # if the total energy between iteration change by more than broydenEmaxchg [in Effg units]
+                                # then Broyden is restarted, (default=0.1)
+broydenEdelay           5       # scan energy changes only after broydenEdelay with Broyden has been executed 
+                                # typically, just after starting the Broyden energy fluctuations are observed 
+                                # which should decay within a few iterations (default=5)
+
+# Recommendation: Use startbroyden and stopbroyden only if Broyden fails to converge. 
+#                 According to experience of our collaborators, there are cases (physical problems)
 #                 where activating Broyden only for some number of iteration provides the best performance 
 
 # For advanced users