NAN correction in gw.qp file
Posted: Sat Apr 20, 2019 10:40 am
I am doing a gw calculation on a 0D system containing 40 atoms using yambo 4.3.2 and "yambo -g n -p p -V par -r" to generate input file as
The input file as"
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
NLogCPUs=8 # [PARALLEL] Live-timing CPU`s (0 for all)
PAR_def_mode= "workload" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
X_all_q_CPU= "1 1 9 8" # [PARALLEL] CPUs for each role
X_all_q_ROLEs= "q k c v" # [PARALLEL] CPUs roles (q,k,c,v)
X_all_q_nCPU_LinAlg_INV= 4 # [PARALLEL] CPUs for Linear Algebra
X_Threads=8 # [OPENMP/X] Number of threads for response functions
DIP_Threads=8 # [OPENMP/X] Number of threads for dipoles
SE_Threads=8 # [OPENMP/GW] Number of threads for self-energy
SE_CPU= "1 1 72" # [PARALLEL] CPUs for each role
SE_ROLEs= "q qp b" # [PARALLEL] CPUs roles (q,qp,b)
RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
RandGvec= 123 RL # [RIM] Coulomb interaction RS components
CUTGeo= "box XYZ" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY..
% CUTBox
45.50000 | 45.50000 | 45.50000 | # [CUT] [au] Box sides
%
CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
EXXRLvcs= 90737 RL # [XX] Exchange RL components
FFTGvecs= 90737
Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% BndsRnXp
1 | 360 | # [Xp] Polarization function bands
%
NGsBlkXp= 4 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 | 400 | # [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| 1| 55|66|
%
""
The calculation finished normally, but I found the correction of qp gap is strange showing "NaN" in gw.qp file containg the GW correction.
#
# __ __ ________ ___ __ __ _______ ______
# /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\
# \ \ \ \ \\::: _ \ \\::\| \| \ \\::: _ \ \\:::_ \ \
# \:\_\ \ \\::(_) \ \\:. \ \\::(_) \/_\:\ \ \ \
# \::::_\/ \:: __ \ \\:.\-/\ \ \\:: _ \ \\:\ \ \ \
# \::\ \ \:.\ \ \ \\. \ \ \ \\::(_) \ \\:\_\ \ \
# \__\/ \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/
#
#
# GPL Version 4.3.2 Revision 134. (Based on r.15658 h.afdb12
# MPI+OpenMP Build
# http://www.yambo-code.org
#
# GW [Newton Solver]
#
# PPA imaginary pt [ev]: 27.21138
# RIM G`s : 123
# RIM random pts : 2000000
# GW SC iterations :0
# dS/dw steps : 2
# dS/dw step [ev]: 0.10000
# X G`s [used]: 14363
# X G`s [disk]: 14363
# X bands : 1 360
# X poles [o/o]: 100.0000
# X e/h E range [ev]:-1.000000 -1.000000
# X xc-Kernel : none
# X BZ energy Double Grid: no
# X BZ Double Grid points:0
# Sc/G bands : 1 400
# Sc/G damping [ev]: 0.10000
# Sc bands terminator : no
# Sx RL components : 90879
# QP @ K 001 - 001 : b 055 - 066
#
# K-point Band Eo E-Eo Sc|Eo
#
1.00000 55.00000 -0.36408 NaN NaN
1.00000 56.00000 -0.20616 NaN NaN
1.00000 57.00000 -0.10570 NaN NaN
1.00000 58.00000 -0.09662 NaN NaN
1.00000 59.00000 -0.09638 NaN NaN
1.00000 60.00000 0.00000 NaN NaN
1.00000 61.00000 1.77565 NaN NaN
1.00000 62.00000 2.15941 NaN NaN
1.00000 63.00000 2.15947 NaN NaN
1.00000 64.00000 2.40576 NaN NaN
1.00000 65.00000 2.80214 NaN NaN
1.00000 66.00000 2.87236 NaN NaN
"
What 's the reason and how to fix it?? THanks a lot.
Best
The input file as"
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
NLogCPUs=8 # [PARALLEL] Live-timing CPU`s (0 for all)
PAR_def_mode= "workload" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
X_all_q_CPU= "1 1 9 8" # [PARALLEL] CPUs for each role
X_all_q_ROLEs= "q k c v" # [PARALLEL] CPUs roles (q,k,c,v)
X_all_q_nCPU_LinAlg_INV= 4 # [PARALLEL] CPUs for Linear Algebra
X_Threads=8 # [OPENMP/X] Number of threads for response functions
DIP_Threads=8 # [OPENMP/X] Number of threads for dipoles
SE_Threads=8 # [OPENMP/GW] Number of threads for self-energy
SE_CPU= "1 1 72" # [PARALLEL] CPUs for each role
SE_ROLEs= "q qp b" # [PARALLEL] CPUs roles (q,qp,b)
RandQpts= 2000000 # [RIM] Number of random q-points in the BZ
RandGvec= 123 RL # [RIM] Coulomb interaction RS components
CUTGeo= "box XYZ" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY..
% CUTBox
45.50000 | 45.50000 | 45.50000 | # [CUT] [au] Box sides
%
CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
EXXRLvcs= 90737 RL # [XX] Exchange RL components
FFTGvecs= 90737
Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% BndsRnXp
1 | 360 | # [Xp] Polarization function bands
%
NGsBlkXp= 4 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 | 400 | # [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| 1| 55|66|
%
""
The calculation finished normally, but I found the correction of qp gap is strange showing "NaN" in gw.qp file containg the GW correction.
#
# __ __ ________ ___ __ __ _______ ______
# /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\
# \ \ \ \ \\::: _ \ \\::\| \| \ \\::: _ \ \\:::_ \ \
# \:\_\ \ \\::(_) \ \\:. \ \\::(_) \/_\:\ \ \ \
# \::::_\/ \:: __ \ \\:.\-/\ \ \\:: _ \ \\:\ \ \ \
# \::\ \ \:.\ \ \ \\. \ \ \ \\::(_) \ \\:\_\ \ \
# \__\/ \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/
#
#
# GPL Version 4.3.2 Revision 134. (Based on r.15658 h.afdb12
# MPI+OpenMP Build
# http://www.yambo-code.org
#
# GW [Newton Solver]
#
# PPA imaginary pt [ev]: 27.21138
# RIM G`s : 123
# RIM random pts : 2000000
# GW SC iterations :0
# dS/dw steps : 2
# dS/dw step [ev]: 0.10000
# X G`s [used]: 14363
# X G`s [disk]: 14363
# X bands : 1 360
# X poles [o/o]: 100.0000
# X e/h E range [ev]:-1.000000 -1.000000
# X xc-Kernel : none
# X BZ energy Double Grid: no
# X BZ Double Grid points:0
# Sc/G bands : 1 400
# Sc/G damping [ev]: 0.10000
# Sc bands terminator : no
# Sx RL components : 90879
# QP @ K 001 - 001 : b 055 - 066
#
# K-point Band Eo E-Eo Sc|Eo
#
1.00000 55.00000 -0.36408 NaN NaN
1.00000 56.00000 -0.20616 NaN NaN
1.00000 57.00000 -0.10570 NaN NaN
1.00000 58.00000 -0.09662 NaN NaN
1.00000 59.00000 -0.09638 NaN NaN
1.00000 60.00000 0.00000 NaN NaN
1.00000 61.00000 1.77565 NaN NaN
1.00000 62.00000 2.15941 NaN NaN
1.00000 63.00000 2.15947 NaN NaN
1.00000 64.00000 2.40576 NaN NaN
1.00000 65.00000 2.80214 NaN NaN
1.00000 66.00000 2.87236 NaN NaN
"
What 's the reason and how to fix it?? THanks a lot.
Best