From f544825684a42272798c93396e3bd992dcf44185 Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Thu, 19 Nov 2015 16:06:25 +0100 Subject: [PATCH] Added output of Fermi weights to output files Fermi weights are output next to eigenvalues. They will be needed for the calculation of the KS density matrix in the charge self-consistency implementation. --- 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 ac67e96e..522e864e 100644 --- a/python/vasp/plotools.py +++ b/python/vasp/plotools.py @@ -282,7 +282,8 @@ def plo_output(conf_pars, el_struct, pshells, pgroups): f.write(" %i %i\n"%(ib1, ib2)) for ib in xrange(ib1, ib2 + 1): eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi - f.write("%15.7f\n"%(eigv_ef)) + f_weight = el_struct.ferw[isp, ik, ib] + f.write("%13.8f %12.7f\n"%(eigv_ef, f_weight)) # Projected shells f.write("# Projected shells\n")