mirror of
https://github.com/triqs/dft_tools
synced 2024-06-02 11:25:29 +02:00
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.
This commit is contained in:
parent
67b78c1499
commit
5f9b884944
|
@ -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")
|
||||
|
|
Loading…
Reference in New Issue
Block a user