diff --git a/parser/parser-vasp/parser_vasprun.py b/parser/parser-vasp/parser_vasprun.py index 6b9a6da3866fa1dd3705d45e47d6cf5aff11b716..f91869b98b9fafcba2ae2f04826f67fdaf2df223 100644 --- a/parser/parser-vasp/parser_vasprun.py +++ b/parser/parser-vasp/parser_vasprun.py @@ -215,9 +215,9 @@ class VasprunContext(object): backend = parser.backend gIndexes = parser.tagSections[pathStr] self.lastSystemDescription = gIndexes["section_system"] + cell = None for el in element: if (el.tag == "crystal"): - cell = None for cellEl in el: if cellEl.tag == "varray": name = cellEl.attrib.get("name", None) @@ -239,7 +239,7 @@ class VasprunContext(object): name = el.attrib.get("name", None) if name == "positions": pos = getVector(el) - backend.addArrayValues("atom_positions", np.asarray(pos)) + backend.addArrayValues("atom_positions", np.dot(np.asarray(pos), np.transpose(cell))) else: backend.pwarn("Unexpected varray in structure %s" % el.attrib) else: