Dear All,

I am calculating the Hartree-Fock Self-energy and Vxc contribution for GaN.

I am using a s2p1 pseudo for Ga and s2p3 for N.

I honestly do not understand why I get this "disordered" ordering of the states (from 5 to 10, in this case)

I would expect indeed that deeper states should have lower energy. But in my case 5th state at HF level has higher energy than the 6th (still at HF)

And moreover, the 8th state at LDA is my Valence Band and the 9th is my CB. Should I expect the energy difference between these two states corresponding to the bandgap (i.e, about 2.35 eV)

Thanks in advance,

my very best.

Giacomo

[xc] Functional Perdew & Zunger (xc)

XC HF and LDA [eV] @ K [1] (iku): 0.000 0.000 0.000

<5|HF|5> = -19.96117 -.8670E-8 <5|LDA|5> = -16.25794 -.4089E-8

<6|HF|6> = -20.25342 -.1870E-7 <6|LDA|6> = -16.98509 0.4142E-8

<7|HF|7> = -20.34970 0.1262E-8 <7|LDA|7> = -17.03668 0.1352E-7

<8|HF|8> = -20.34970 0.9239E-8 <8|LDA|8> = -17.03672 0.2222E-8

<9|HF|9> = -8.991189 0.6053E-9 <9|LDA|9> = -13.03069 0.4721E-8

<10|HF|10> = -6.722379 0.1330E-8 <10|LDA|10> = -11.55897 0.6082E-9

<11|HF|11> = -7.562684 0.5999E-9 <11|LDA|11> = -14.41783 -.1089E-7

<12|HF|12> = -4.280390 -.7542E-9 <12|LDA|12> = -9.997887 0.8340E-9

Giacomo Giorgi, PhD.

The University of Tokyo.