Dear Sir

I am doing the g0w0 calculations on a 2D semiconducting materials, while I encountered a problem: the valence band maximum (VBM) of DFT is located on Gamma (0 0 0 ) point, but the gw corrected VBM is at 0.000000 0.208333 0.000000. I am wondering why yambo change the location of VBM? The g0w0 input is as follows:

#

# __ __ _ __ __ ____ U ___ u

# \ \ / / U /"\ U u |" \/ "| u U | __") u \/"_ \/

# \ V / \/ _ \/ \| |\/| |/ \| _ \/ | | | |

# U_|"|_u / ___ \ | | | | | |_) | .-,_| |_| |

# |_| /_/ \_\ |_| |_| |____/ \_)-\___/

# .-,//|(_ \\ >> <<,-,,-. _|| \\_ \\

# \_) (__) (__) (__) (./ \.) (__) (__) (__)

#

#

# GPL Version 4.1.4 Revision 76

# MPI+OpenMP Build

# http://www.yambo-code.org

#

gw0 # [R GW] GoWo Quasiparticle energy levels

ppa # [R Xp] Plasmon Pole Approximation

rim_cut # [R RIM CUT] Coulomb potential

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

em1d # [R Xd] Dynamical Inverse Dielectric Matrix

X_Threads= 16 # [OPENMP/X] Number of threads for response functions

DIP_Threads= 16 # [OPENMP/X] Number of threads for dipoles

SE_Threads= 16 # [OPENMP/GW] Number of threads for self-energy

RandQpts=3000000

RandGvec= 100 RL # [RIM] Coulomb interaction RS components

CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY..

% CUTBox

0.00 | 0.00 | 65.00 | # [CUT] [au] Box sides

%

CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius

CUTCylLen= 0.000000 # [CUT] [au] Cylinder length

EXXRLvcs= 10503 RL # [XX] Exchange RL components

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

% BndsRnXp

1 | 300 | # [Xp] Polarization function bands

%

NGsBlkXp= 6 Ry # RL # [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 | 300 | # [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

1| 61| 35|46|

%

I attached the r_* log file for anyone to help me to analyze the problem? Thanks a lot