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Fixed parsing of EIGENVAL to accord with the new format

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In recent version of VASP the output in EIGENVAL includes also
Fermi weights. The parser in class 'Eigenval' has been modified
accordingly.
This commit is contained in:
Oleg E. Peil 2015-10-14 16:15:14 +02:00
parent 66fac2f1bd
commit 65fc129cd1
1 changed files with 4 additions and 2 deletions
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6
python/vasp/vaspio.py
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@ -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:]
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