GW quits unexpected with yambo-5.3
Posted: Tue Oct 14, 2025 4:07 am
Dear yambo developers,
I have run GW calculations with yambo-5.2 and 5.3. However, an error occurs with yambo-5.3
After EXS process, yambo-5.3 quits without any error information
But yambo-5.2 can finish the calculation.
Here is the input file for the two versions of yambo
Would you please tell me how to figure it out?
Best,
Jason
I have run GW calculations with yambo-5.2 and 5.3. However, an error occurs with yambo-5.3
After EXS process, yambo-5.3 quits without any error information
Code: Select all
<21m-20s> P1-c54: EXS |########################################| [100%] 20m-46s(E) 20m-46s(X)
<26m-34s> P1-c54: [xc] Functional : Perdew, Burke & Ernzerhof SOL(X)+Perdew, Burke & Ernzerhof SOL(C)
Here is the input file for the two versions of yambo
Code: Select all
rim_cut # [R] Coulomb potential
gw0 # [R] GW approximation
ppa # [R][Xp] Plasmon Pole Approximation for the Screened Interaction
el_el_corr # [R] Electron-Electron Correlation
dyson # [R] Dyson Equation solver
HF_and_locXC # [R] Hartree-Fock
em1d # [R][X] Dynamically Screened Interaction
NLogCPUs=1 # [PARALLEL] Live-timing CPU`s (0 for all)
PAR_def_mode= "balanced" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload"/"KQmemory")
X_and_IO_CPU= "1 1 4 8 4" # [PARALLEL] CPUs for each role
X_and_IO_ROLEs= "q g k c v" # [PARALLEL] CPUs roles (q,g,k,c,v)
X_and_IO_nCPU_LinAlg_INV=-1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
X_Threads=4 # [OPENMP/X] Number of threads for response functions
DIP_CPU= "4 8 4" # [PARALLEL] CPUs for each role
DIP_ROLEs= "k c v" # [PARALLEL] CPUs roles (k,c,v)
DIP_Threads=4 # [OPENMP/X] Number of threads for dipoles
SE_CPU= "1 16 8" # [PARALLEL] CPUs for each role
SE_ROLEs= "q qp b" # [PARALLEL] CPUs roles (q,qp,b)
SE_Threads=4 # [OPENMP/GW] Number of threads for self-energy
RandQpts= 1000000 # [RIM] Number of random q-points in the BZ
RandGvec= 101 RL # [RIM] Coulomb interaction RS components
CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
% CUTBox
0.00000 | 0.00000 | 47.00000 | # [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= 50 Ry # [XX] Exchange RL components
VXCRLvcs= 587995 RL # [XC] XCpotential RL components
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% BndsRnXp
1 | 330 | # [Xp] Polarization function bands
%
NGsBlkXp= 9000 mRy # [Xp] Response block size
% LongDrXp
1.000000 | 1.000000 | 0.000000 | # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
% GbndRnge
1 | 330 | # [GW] G[W] bands range
%
GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze,"BRS" Berger-Reining-Sottile)
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g","q")
%QPkrange # [GW] QP generalized Kpoint/Band indices
1|116|25|41|
%
Best,
Jason