Updated IterHA example

aiida-phonopy · Jun 21, 2020 · 5405fce · 5405fce
1 parent 19ef417
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diff --git a/aiida_phonopy/workflows/iter_ha.py b/aiida_phonopy/workflows/iter_ha.py
@@ -392,6 +392,11 @@ def run_phonon(self):
         self.report("run_phonon_%d" % self.ctx.iteration)
 
         n_ave = self.inputs.number_of_steps_for_fitting.value
+
+        # Initial nodes are not specified, 0K phonon is in
+        # self.ctx.initial_node. This is only once used to generate random
+        # displacements. In the following steps, phonons calculated at
+        # specified temperature are used to generate random displacements.
         if len(self.ctx.prev_nodes) == 0:
             nodes = [self.ctx.initial_node, ]
         elif len(self.ctx.prev_nodes) < n_ave: