From e4a2657f62cc0546f1dd2ea1b43e9ff79d50732a Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Thu, 27 Feb 2014 15:28:00 +0900 Subject: [PATCH] On phonon supercell creation with displacements, the displacement directions are set along axes. --- anharmonic/phonon3/__init__.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/anharmonic/phonon3/__init__.py b/anharmonic/phonon3/__init__.py index 1b3c9e8f..82fcce0f 100644 --- a/anharmonic/phonon3/__init__.py +++ b/anharmonic/phonon3/__init__.py @@ -152,7 +152,7 @@ class Phono3py: phonon_displacement_directions = get_least_displacements( self._phonon_supercell_symmetry, is_plusminus=is_plusminus, - is_diagonal=is_diagonal) + is_diagonal=False) self._phonon_displacement_dataset = direction_to_displacement_fc2( phonon_displacement_directions, distance,