From a79e5508156c97d9eb1f3c8e793cfed3b87f34da Mon Sep 17 00:00:00 2001 From: Danio Brambila <brambila@fhi-berlin.mpg.de> Date: Thu, 23 Feb 2017 15:32:23 +0100 Subject: [PATCH] utf-8 gamma --- parser/parser-vasp/parser_vasprun.py | 29 ++++++++++++++-------------- 1 file changed, 15 insertions(+), 14 deletions(-) diff --git a/parser/parser-vasp/parser_vasprun.py b/parser/parser-vasp/parser_vasprun.py index fd18289..f052cd9 100644 --- a/parser/parser-vasp/parser_vasprun.py +++ b/parser/parser-vasp/parser_vasprun.py @@ -1,3 +1,4 @@ +# coding=utf-8 from __future__ import division from builtins import map from builtins import range @@ -48,27 +49,27 @@ def crystal_structure_from_cell(cell, eps=1e-4): special_points = { - 'cubic': {'G': [0, 0, 0], + 'cubic': {'Γ': [0, 0, 0], 'M': [1 / 2, 1 / 2, 0], 'R': [1 / 2, 1 / 2, 1 / 2], 'X': [0, 1 / 2, 0]}, - 'fcc': {'G': [0, 0, 0], + 'fcc': {'Γ': [0, 0, 0], 'K': [3 / 8, 3 / 8, 3 / 4], 'L': [1 / 2, 1 / 2, 1 / 2], 'U': [5 / 8, 1 / 4, 5 / 8], 'W': [1 / 2, 1 / 4, 3 / 4], 'X': [1 / 2, 0, 1 / 2]}, - 'bcc': {'G': [0, 0, 0], + 'bcc': {'Γ': [0, 0, 0], 'H': [1 / 2, -1 / 2, 1 / 2], 'P': [1 / 4, 1 / 4, 1 / 4], 'N': [0, 0, 1 / 2]}, - 'tetragonal': {'G': [0, 0, 0], + 'tetragonal': {'Γ': [0, 0, 0], 'A': [1 / 2, 1 / 2, 1 / 2], 'M': [1 / 2, 1 / 2, 0], 'R': [0, 1 / 2, 1 / 2], 'X': [0, 1 / 2, 0], 'Z': [0, 0, 1 / 2]}, - 'orthorhombic': {'G': [0, 0, 0], + 'orthorhombic': {'Γ': [0, 0, 0], 'R': [1 / 2, 1 / 2, 1 / 2], 'S': [1 / 2, 1 / 2, 0], 'T': [0, 1 / 2, 1 / 2], @@ -76,7 +77,7 @@ special_points = { 'X': [1 / 2, 0, 0], 'Y': [0, 1 / 2, 0], 'Z': [0, 0, 1 / 2]}, - 'hexagonal': {'G': [0, 0, 0], + 'hexagonal': {'Γ': [0, 0, 0], 'A': [0, 0, 1 / 2], 'H': [1 / 3, 1 / 3, 1 / 2], 'K': [1 / 3, 1 / 3, 0], @@ -85,13 +86,13 @@ special_points = { special_paths = { - 'cubic': 'GXMGRX,MR', - 'fcc': 'GXWKGLUWLK,UX', - 'bcc': 'GHNGPH,PN', - 'tetragonal': 'GXMGZRAZXR,MA', - 'orthorhombic': 'GXSYGZURTZ,YT,UX,SR', - 'hexagonal': 'GMKGALHA,LM,KH', - 'monoclinic': 'GYHCEM1AXH1,MDZ,YD'} + 'cubic': 'ΓXMΓRX,MR', + 'fcc': 'ΓXWKΓLUWLK,UX', + 'bcc': 'ΓHNΓPH,PN', + 'tetragonal': 'ΓXMΓZRAZXR,MA', + 'orthorhombic': 'ΓXSYΓZURTZ,YT,UX,SR', + 'hexagonal': 'ΓMKΓALHA,LM,KH', + 'monoclinic': 'ΓYHCEM1AXH1,MDZ,YD'} def get_special_points(cell, eps=1e-4): @@ -144,7 +145,7 @@ def get_special_points(cell, eps=1e-4): # Here, we need the cell: eta = (1 - b * cos(alpha) / c) / (2 * sin(alpha)**2) nu = 1 / 2 - eta * c * cos(alpha) / b - return {'G': [0, 0, 0], + return {'Γ': [0, 0, 0], 'A': [1 / 2, 1 / 2, 0], 'C': [0, 1 / 2, 1 / 2], 'D': [1 / 2, 0, 1 / 2], -- GitLab