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Fixed output of eigenvalues of *.pgX file

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The eigenvalues output to a *.pgX file were the raw eigenvalues
from VASP. Now the Fermi level is subtracted as it is expected in
the converter.
This commit is contained in:
Oleg E. Peil 2015-10-20 12:02:46 +02:00
parent 67b78c1499
commit 5f9b884944
1 changed files with 2 additions and 1 deletions
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python/vasp/plotools.py
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@ -611,7 +611,8 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
ib1, ib2 = pgroup.ib_win[ik, isp, 0], pgroup.ib_win[ik, isp, 1] ib1, ib2 = pgroup.ib_win[ik, isp, 0], pgroup.ib_win[ik, isp, 1]
f.write(" %i %i\n"%(ib1, ib2)) f.write(" %i %i\n"%(ib1, ib2))
for ib in xrange(ib1, ib2 + 1): for ib in xrange(ib1, ib2 + 1):
f.write("%15.7f\n"%(el_struct.eigvals[ik, ib, isp])) eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi
f.write("%15.7f\n"%(eigv_ef))
# Projected shells # Projected shells
f.write("# Projected shells\n") f.write("# Projected shells\n")