[Wien] linearization energy in *.in1
Hong Jiang
jiang at fhi-berlin.mpg.de
Sun Nov 4 16:25:42 CET 2007
Dear Professor Blaha and wien2k users,
Recently I found something strange (at least for me). When doing LDA
calculations for LaN with RMT(La)=2.5 a.u., RMT(N) = 2.0 au, and RKMAX=9.0,
the linearization energy setup in the LaN.in1 generated automatically by
init_lapw is like this
WFFIL (WFPRI, SUPWF)
9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -2.57 0.010 CONT 1
0 0.30 0.000 CONT 1
1 -1.30 0.010 CONT 1
1 0.30 0.000 CONT 1
2 0.30 0.010 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.14 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 2.0 emin/emax window
So according to this *.in1, the l=0 orbital has a APW+lo at about -2.57
Ry, and has a local orbital at 0.3 Ry.
But this seems to be in contraction with the standard treatments.
According to my understanding about the (L)APW+lo method, the "standard"
treatment is to
set a APW+lo with a linear energy close to the Fermi level, 0.3 Ry;
if there there is a lower semi-core state with same l value, e.g. 5s
orbital for La, one adds a local orbital with an energy close to that of
the semi-core state. Similar things happen also for l=1 of La and l=0 of
N orbitals.
I changed the configuration in LaN.in1 and repeat the SCF calculation,
WFFIL (WFPRI, SUPWF)
9.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
0 -2.57 0.010 CONT 1
1 0.30 0.000 CONT 1
1 -1.30 0.010 CONT 1
2 0.30 0.010 CONT 1
3 0.30 0.010 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
0 -1.14 0.010 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 2.0 emin/emax window
The converged total energy from these two different *.in1 files are
actually quite small, -17091.517012 Ry. vs -17091.516955 Ry.
My questions are: What is this difference for? I mean, why is that in
some cases the lower energy state is treated as "LO", but in other cases
the higher energy state is treated as "LO"? Are they equivalent? If
not, what is the criterion to choose one of them?
Thank you very much!
Hong
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