From 1bfacd388385f8bb99abab1c3fe0320dabc95c3a Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Thu, 3 Dec 2015 14:19:08 +0100 Subject: [PATCH] Fixed the input of f-state projectors from LOCPROJ --- python/converters/plovasp/vaspio.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/python/converters/plovasp/vaspio.py b/python/converters/plovasp/vaspio.py index ce6c1804..a578e65e 100644 --- a/python/converters/plovasp/vaspio.py +++ b/python/converters/plovasp/vaspio.py @@ -185,7 +185,7 @@ class Plocar: with projectors. """ orb_labels = ["s", "py", "pz", "px", "dxy", "dyz", "dz2", "dxz", "dx2-y2", - "fz3", "fxz2", "fyz2", "fz(x2-y2)", "fxyz", "fx(x2-3y2)", "fy(3x2-y2)"] + "fy(3x2-y2)", "fxyz", "fyz2", "fz3", "fxz2", "fz(x2-y2)", "fx(x2-3y2)"] def lm_to_l_m(lm): l = int(np.sqrt(lm)) @@ -207,9 +207,9 @@ class Plocar: line = self.search_for(f, "^ *ISITE") ip = 0 while line: - sline = line.split() - isite = int(sline[1]) - label = sline[-1] + sline = line.split(':') + isite = int(sline[1].split()[0]) + label = sline[-1].strip() lm = orb_labels.index(label) l, m = lm_to_l_m(lm) # ip_new = iproj_site * norb + il