From 1ac33a9863fa83dcc1cd525a3c096f8ca2d66bf0 Mon Sep 17 00:00:00 2001 From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de> Date: Sun, 2 Oct 2016 11:18:20 +0200 Subject: [PATCH] fixing atom_position transformation, keep cell definition (thanks Haoyan) --- parser/parser-vasp/parser_vasprun.py | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/parser/parser-vasp/parser_vasprun.py b/parser/parser-vasp/parser_vasprun.py index 48fe2a8..07bcb7c 100644 --- a/parser/parser-vasp/parser_vasprun.py +++ b/parser/parser-vasp/parser_vasprun.py @@ -551,17 +551,19 @@ class VasprunContext(object): else: strLm = { "s": [0,0], + "p": [1,-1], "px":[1,0], "py":[1,1], "pz":[1,2], - "dx2":[1,0], - "dxy":[1,1], - "dxz":[1,2], - "dy2":[1,3], - "dyz":[1,4], - "dz2":[1,5] + "d": [2,-1], + "dx2":[2,0], + "dxy":[2,1], + "dxz":[2,2], + "dy2":[2,3], + "dyz":[2,4], + "dz2":[2,5] } - lm.append(strLm[el2.text.strip()]) + lm.append(strLm.get(el2.text.strip(), [-1,-1])) elif el2.tag == "set": dosL = [] for atom in el2: -- GitLab