eigv instead

phonopy_vibspec/phonons_analyzer.py

@@ -205,12 +205,12 @@ def make_vesta_for_modes(
         self,
         directory: pathlib.Path,
         modes: Optional[List[int]] = None,
-        scaling: float = 10,
+        scaling: float = 2.0,
         radius: float = 0.15,
         color: Tuple[int, int, int] = (0, 255, 0)
     ):
         """Make a VESTA file for each `modes` (or all except acoustic if `mode` is None) containing a vector for
-        each atom, corresponding to the eigendisps.
+        each atom, corresponding to the eigenvector.
         """
 
         l_logger.info('Make VESTA files for each mode')
@@ -223,14 +223,16 @@ def make_vesta_for_modes(
         norms = numpy.linalg.norm(cell, axis=1)
         cart_to_cell = numpy.linalg.inv(cell)
 
+        eigv = self.eigenvectors.reshape(-1, self.N, 3)
+
         for mode in modes:
             if mode < 0 or mode >= 3 * self.N:
                 raise IndexError(mode)
 
             l_logger.info('Creating file for mode {}'.format(mode))
 
             # convert to coordinates along cell vectors
-            ceignedisps = numpy.einsum('ij,jk->ik', self.eigendisps[mode], cart_to_cell)
+            ceignedisps = numpy.einsum('ij,jk->ik', eigv[mode], cart_to_cell)
             ceigendisps = ceignedisps[:] * norms * scaling
 
             vectors = [

phonopy_vibspec/scripts/vesta_modes.py

@@ -1,5 +1,5 @@
 """
-Create a VESTA file containing the atomic displacement for each mode
+Create a VESTA file containing the eigenvector for each mode
 """
 
 import argparse
@@ -32,7 +32,7 @@ def main():
     parser = argparse.ArgumentParser(description=__doc__)
     add_common_args(parser)
 
-    parser.add_argument('-s', '--scaling', help='Scaling factor', type=float, default=10.0)
+    parser.add_argument('-s', '--scaling', help='Scaling factor', type=float, default=2.0)
     parser.add_argument('-r', '--radius', help='Radius of the vectors', type=float, default=0.15)
     parser.add_argument('--color', help='Color of the vectors', type=get_color, default='0 255 0')