Hi,

I just finished the tutorial about GW calculation in hBN, and I want to try this example in SiC example.

Well, in converging test of BndsRnXp and NGsBlkXp, I did an automated .sh file to create new input files,

and it did its job well, in the same sh file, I start the calculations,

first the BndsRnXp don't change in the report .qp files, all stays the same at 10, while NGsBlkXp changes.

input

HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc

ppa # [R Xp] Plasmon Pole Approximation

gw0 # [R GW] GoWo Quasiparticle energy levels

em1d # [R Xd] Dynamical Inverse Dielectric Matrix

EXXRLvcs= 40 Ry # [XX] Exchange RL components

Chimod= "" # [X] IP/Hartree/ALDA/LRC/BSfxc

% BndsRnXp

1 | 20| # [Xp] Polarization function bands

%

NGsBlkXp= 1 Ry # [Xp] Response block size

% LongDrXp

1.000000 | 0.000000 | 0.000000 | # [Xp] [cc] Electric Field

%

PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy

% GbndRnge

1 | 10 | # [GW] G[W] bands range

%

GDamping= 0.10000 eV # [GW] G[W] damping

dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors

DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")

%QPkrange # [GW] QP generalized Kpoint/Band indices

30| 30| 4|5|

%

Output

# .-Input file : 20_1.in

# | em1d # [R Xd] Dynamical Inverse Dielectric Matrix

# | ppa # [R Xp] Plasmon Pole Approximation

# | HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc

# | gw0 # [R GW] GoWo Quasiparticle energy levels

# | BoseTemp= 0.02585 eV # Bosonic Temperature

# | FFTGvecs= 6471 RL # [FFT] Plane-waves

# | X_all_q_CPU= "4.4.1.1" # [PARALLEL] CPUs for each role

# | X_all_q_ROLEs= "c.v.k.q" # [PARALLEL] CPUs roles (q,k,c,v)

# | SE_CPU= "4.2.2" # [PARALLEL] CPUs for each role

# | SE_ROLEs= "b.qp.q" # [PARALLEL] CPUs roles (q,qp,b)

# | EXXRLvcs= 40 Ry # [XX] Exchange RL components

# | Chimod= "" # [X] IP/Hartree/ALDA/LRC/BSfxc

# | % BndsRnXp

# | 1 | 10 | # [Xp] Polarization function bands

# | %

# | NGsBlkXp= 1 Ry # [Xp] Response block size

# | % LongDrXp

# | 0.1000E-4 | 0.000 | 0.000 | # [Xp] [cc] Electric Field

# | %

# | PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy

# | % GbndRnge

# | 1 | 10 | # [GW] G[W] bands range

# | %

# | GDamping= 0.10000 eV # [GW] G[W] damping

# | dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors

# | DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")

# | %QPkrange # [GW] QP generalized Kpoint/Band indices

# | 30| 30| 4| 5|

# | %

Similary probleme found in the same tutorial, when I do NGsBlkXp= 5, always reports NGsBlkXp=6. I don t know why.

I use yambo 4.1.2