TOMBO Ver.2 Manual

3.2 INPUT.inp 29
3.2.1 iApp
G for GW, B for Bethe–Salpeter, D for both of them.
1 st character indicates the method of the SCF Loop:
L or N (None): the default, LDA.
H: Hartree–Fock (available only for Γ-point calculations).
G: Self-consistent GW (available only for Γ-point calculations).
2 nd to 4 th characters indicate the method after the SCF Loop:
G: one-shot GW calculation.
B: Bethe–Salpeter calculation.
D: one-shot GW + Bethe-Salpeter calculation.
T: T-matrix calculation.
S: Second-order Møller–Plesset calculation.
M: molecular dynamics (MD) using Newton’s equation of motion for nuclei available
for LDA only.
X: structural relaxation using Broyden algorithm available for LDA only.
A: Adiabaic LDA, electron dynamics calculation by solving the TD Kohn–Sham
equation.
W: Wave functions (WaveF_HOMO, WaveF_LUMO, ...) output.
3.2.2 iAlg
D: Matrix Diagonalization (recommended for small target systems)
S: Steepest Descent
C: Conjugate Gradient + RMM-DIIS + Davidson.
3.2.3 iexc
Type of the exchange-correlation functional.
iexc =3 [default] means that Perdew–Zunger’s interpolation formula [27] is used for the
exchange-correlation functional of the DFT. Usually, this is not written in INPUT.inp.
3.2.4 iCHG
Flag to output total Charge Density (ChargeDensity files) after the SCF loop is converged.
Either 1 [on] or 0 [off] should be set if necessary. Default value of iCHG is 0.