From 5f9b88494480b8094355d7e5e1ac3b8dcc4b7120 Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Tue, 20 Oct 2015 12:02:46 +0200 Subject: [PATCH] Fixed output of eigenvalues of *.pgX file 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. --- python/vasp/plotools.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/python/vasp/plotools.py b/python/vasp/plotools.py index ad561434..23816caf 100644 --- a/python/vasp/plotools.py +++ b/python/vasp/plotools.py @@ -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] f.write(" %i %i\n"%(ib1, ib2)) 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 f.write("# Projected shells\n")