TOMBO Ver.2 Manual

4.8 WaveF_HOMO-1.cube, WaveF_HOMO-1.grd,
WaveF_HOMO-1.vasp, and so on 46
Microsoft EXCEL to draw the energy band diagram as a line graph.
band_0001.out is the result of energy eigenvalues (at sequential k points) in the 1 st band;
band_0002.out is the result of energy eigenvalues (at sequential k points) in the 2 nd band;
band_0003.out is the result of energy eigenvalues (at sequential k points) in the 3 rd band;
... ...
4.8 WaveF_HOMO-1.cube, WaveF_HOMO-1.grd,
WaveF_HOMO-1.vasp, and so on
If “W” is assigned in iApp of INPUT.inp, wave output files are generated for all wave
functions between Llevel and Ulevel assigned in INPUT.inp. Files with an extension “cube”
is for GaussView, files with an extension “grd” is for Materials Studio, and files with an
extension “vasp” is for VESTA.
4.9 GWA.out
"GWA.out" file saves the GW calculation results.
In a GW cluster calculation, GWA.out looks like Table 4.1.
In a GW crystal calculation, please find the sentence The Result of q-point sum in
GWA.out file. Information above this sentence is for intermediate calculations and not the
final result. The final result is below this sentence, and looks like Table 4.2 for rutile TiO 2 .
Note: Loopk_k = n (n=1, 2, ...)
n means n th k point, corresponding to KPOINT.inp file.
Note: level with * symbol
It means this level is the highest occupied level, and level *+1 is the lowest empty level.
Note: exc(LDA) is the LDA exchange-correlation potential, Vxc
LDA , in [eV].
Note: eps(LDA) is LDA eigenvalue in [eV].
Note: xg(Fock) is exchange part of self-energy, Σ x , in [eV].
Note: slf(GWA) is correlation part of self-energy, Σ x , in [eV].
Note: QP(GWA) is quasi-particle energy εn,k 0 in [eV].
∫
εn,k 0 = εLDA n,k +
drdr ′ ψ LDA
n,k
∗
(r)[Σ(r,r ′ ;ε LDA
n,k
LDA
) −Vxc
δ(r − r ′ )]ψn,k LDA (r′ ) (4.1)