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Added output of Fermi weights to output files

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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.
This commit is contained in:
Oleg E. Peil 2015-11-19 16:06:25 +01:00
parent b85b62d693
commit f544825684
1 changed files with 2 additions and 1 deletions
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python/vasp/plotools.py
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@ -282,7 +282,8 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
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):
eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi 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 # Projected shells
f.write("# Projected shells\n") f.write("# Projected shells\n")