[Wien] Linearization of Low-lying s-state

[David Tompsett]

Dear All,

I am performing calculations on slabs of the material LiFePO4 using GGA+U in
the latest Wien2k release.

To perform min_lapw internal parameter optimisation I reduce the RMT's and
use R=1.06 for Phosphorus. This results in a need to reduce the default for
energy separation of core states to -9.2Ry during lstart. As a result
Phosphorus 2p states become part of the valence and need to be treated by a
LO. I am having trouble with large QTL-B values regarding the L=0 states
though.

The energy parameters for phosphorus from case.outputst are:

                    P                                   RHFS

         OCCUPANCY    ENERGY(RYD)         (R4)
(R2)              (R)               (R-1)             (R-3)

  1S      1.000    -1.5314154E+02     5.4020520E-04     1.4448157E-02
1.0359168E-01     1.4648276E+01
  1S      1.000    -1.5311976E+02     5.3994095E-04     1.4444579E-02
1.0357948E-01     1.4649640E+01
  2S      1.000    -1.2760822E+01     1.9082408E-01     3.2223815E-01
5.1970457E-01     2.8247951E+00
  2S      1.000    -1.2738260E+01     1.8994048E-01     3.2198220E-01
5.1963797E-01     2.8236582E+00
  2P*     1.000    -9.1715513E+00     1.9086915E-01     2.9430623E-01
4.8389989E-01     2.7216785E+00
  2P*     1.000    -9.1408359E+00     1.8923948E-01     2.9388805E-01
4.8380643E-01     2.7206626E+00
  2P      2.000    -9.1041258E+00     1.9405529E-01     2.9690219E-01
4.8614968E-01     2.7052889E+00     6.2902446E+01
  2P      2.000    -9.0735022E+00     1.9234866E-01     2.9645480E-01
4.8603999E-01     2.7043227E+00     6.2822412E+01
  3S      1.000    -1.0878541E+00     2.9229783E+01     4.1553776E+00
1.8919617E+00     7.2068651E-01
  3S      1.000    -8.8775170E-01     3.1604015E+01     4.2438626E+00
1.9036101E+00     7.2402079E-01
  3P*     1.000    -4.6442261E-01     7.9415784E+01     6.4475288E+00
2.3215625E+00     5.8248088E-01
  3P*     0.000    -2.7621315E-01     1.1443191E+02     7.4136855E+00
2.4614687E+00     5.6064252E-01
  3P      2.000    -4.6042138E-01     8.0649286E+01     6.4959005E+00
2.3301759E+00     5.8005227E-01     3.7773200E+00
  3P      0.000    -2.7242986E-01     1.1708022E+02     7.4892061E+00
2.4735418E+00     5.5768379E-01     3.5655831E+00

Examples of the low lying states I find in case.output1up and case.output1dn
are: