From 65fc129cd14afa9586701abc6fd6cd7f115a5d3d Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Wed, 14 Oct 2015 16:15:14 +0200 Subject: [PATCH] Fixed parsing of EIGENVAL to accord with the new format In recent version of VASP the output in EIGENVAL includes also Fermi weights. The parser in class 'Eigenval' has been modified accordingly. --- python/vasp/vaspio.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/python/vasp/vaspio.py b/python/vasp/vaspio.py index 404c603f..eecb18f4 100644 --- a/python/vasp/vaspio.py +++ b/python/vasp/vaspio.py @@ -431,6 +431,7 @@ class Eigenval: self.kpts = np.zeros((self.nktot, 3)) self.kwghts = np.zeros((self.nktot,)) self.eigs = np.zeros((self.nktot, self.nband, self.ispin)) + self.ferw = np.zeros((self.nktot, self.nband, self.ispin)) for ik in xrange(self.nktot): sline = f.next() # Empty line @@ -441,8 +442,9 @@ class Eigenval: for ib in xrange(self.nband): sline = f.next().split() - tmp = map(float, sline[1:self.ispin+1]) - self.eigs[ik, ib, :] = tmp[:] + tmp = map(float, sline) + self.eigs[ik, ib, :] = tmp[1:self.ispin+1] + self.ferw[ik, ib, :] = tmp[self.ispin+1:] ################################################################################