The problem I recently ran into is quite simple.
I used the same database generated by QE(i.e. .save folder), the same yambo_BSE.in configurations, but different versions: yambo-4.2.2 and yambo-4.3.2.
The result in 'o-2D_WR_WC.eps_q1_diago_bse' is different in magnitude, but the shape are very close to each other. The ratio is approximately 1.165 x 10 ^ (7).
Is there some changes related to this, between these two versions ?
Thanks a lot
yambo_BSE.in is here
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# GPL Version 4.3.2 Revision 134. (Based on r.15658 h.afdb12
# MPI Build
# http://www.yambo-code.org
#
rim_cut # [R RIM CUT] Coulomb potential
optics # [R OPT] Optics
ppa # [R Xp] Plasmon Pole Approximation
bss # [R BSS] Bethe Salpeter Equation solver
bse # [R BSE] Bethe Salpeter Equation.
bsk # [R BSK] Bethe Salpeter Equation kernel
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
StdoHash= 40 # [IO] Live-timing Hashes
Nelectro= 18.00000 # Electrons number
ElecTemp= 0.02585 eV # Electronic Temperature
BoseTemp=-1.000000 eV # Bosonic Temperature
OccTresh=0.1000E-4 # Occupation treshold (metallic bands)
NLogCPUs=0 # [PARALLEL] Live-timing CPU`s (0 for all)
DBsIOoff= "none" # [IO] Space-separated list of DB with NO I/O. DB=(DIP,X,HF,COLLs,J,GF,CARRIERs,W,SC,BS,ALL)
DBsFRAGpm= "none" # [IO] Space-separated list of +DB to FRAG and -DB to NOT FRAG. DB=(DIP,X,W,HF,COLLS,K,BS,QINDX,RT,ELP
MEM_tresh= 53590 Kb # [MEMORY] Treshold on traced memory allocations/deallocations
#WFbuffIO # [IO] Wave-functions buffered I/O
PAR_def_mode= "balanced" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
X_all_q_CPU= "30 1 1 1 1" # [PARALLEL] CPUs for each role
X_all_q_ROLEs= "q g k c v" # [PARALLEL] CPUs roles (q,g,k,c,v)
X_all_q_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra
BS_CPU= "30 1 1" # [PARALLEL] CPUs for each role
BS_ROLEs= "k eh t" # [PARALLEL] CPUs roles (k,eh,t)
BS_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra
BS_nCPU_LinAlg_DIAGO= 1 # [PARALLEL] CPUs for Linear Algebra
NonPDirs= "none" # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...)
RandQpts= 1000000 # [RIM] Number of random q-points in the BZ
RandGvec= 107 RL # [RIM] Coulomb interaction RS components
#QpgFull # [F RIM] Coulomb interaction: Full matrix
% Em1Anys
0.00 | 0.00 | 0.00 | # [RIM] X Y Z Static Inverse dielectric matrix
%
IDEm1Ref=0 # [RIM] Dielectric matrix reference component 1(x)/2(y)/3(z)
CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws X/Y/Z/XY..
% CUTBox
0.00000 | 0.00000 | 32.00000 | # [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
#CUTCol_test # [CUT] Perform a cutoff test in R-space
Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
ChiLinAlgMod= "lin_sys" # [X] inversion/lin_sys
BSEmod= "retarded" # [BSE] resonant/retarded/coupling
BSKmod= "SEX" # [BSE] IP/Hartree/HF/ALDA/SEX
BSSmod= "d" # [BSS] (h)aydock/(d)iagonalization/(i)nversion/(t)ddft`
DbGdQsize= 1.000000 # [X,DbGd][o/o] Percentual of the total DbGd transitions to be used
BSENGexx= 20 Ry # [BSK] Exchange components
#ALLGexx # [BSS] Force the use use all RL vectors for the exchange part
BSENGBlk= 5 Ry # [BSK] Screened interaction block size
#WehDiag # [BSK] diagonal (G-space) the eh interaction
#WehCpl # [BSK] eh interaction included also in coupling
KfnQPdb= "none" # [EXTQP BSK BSS] Database
KfnQP_N= 1 # [EXTQP BSK BSS] Interpolation neighbours
% KfnQP_E
2.141215 | 1.000000 | 1.000000 | # [EXTQP BSK BSS] E parameters (c/v) eV|adim|adim
%
KfnQP_Z= ( 1.000000 , 0.000000 ) # [EXTQP BSK BSS] Z factor (c/v)
KfnQP_Wv_E= 0.000000 eV # [EXTQP BSK BSS] W Energy reference (valence)
% KfnQP_Wv
0.00 | 0.00 | 0.00 | # [EXTQP BSK BSS] W parameters (valence) eV| 1|eV^-1
%
KfnQP_Wv_dos= 0.000000 eV # [EXTQP BSK BSS] W dos pre-factor (valence)
KfnQP_Wc_E= 0.000000 eV # [EXTQP BSK BSS] W Energy reference (conduction)
% KfnQP_Wc
0.00 | 0.00 | 0.00 | # [EXTQP BSK BSS] W parameters (conduction) eV| 1 |eV^-1
%
KfnQP_Wc_dos= 0.000000 eV # [EXTQP BSK BSS] W dos pre-factor (conduction)
DipApproach= "G-space v" # [Xd] [G-space v/R-space x/Covariant/Shifted grids]
#DipPDirect # [Xd] Directly compute <v> also when using other approaches for dipoles
ShiftedPaths= "" # [Xd] Shifted grids paths (separated by a space)
Gauge= "length" # [BSE] Gauge (length|velocity)
#NoCondSumRule # [BSE] Do not impose the conductivity sum rule in velocity gauge
#MetDamp # [BSE] Define \w+=sqrt(\w*(\w+i\eta))
DrudeWBS= ( 0.00 , 0.00 ) eV # [BSE] Drude plasmon
#Reflectivity # [BSS] Compute reflectivity at normal incidence
BoseCut= 0.10000 # [BOSE] Finite T Bose function cutoff
% BEnRange
0.00000 | 10.00000 | eV # [BSS] Energy range
%
% BDmRange
0.10000 | 0.10000 | eV # [BSS] Damping range
%
BEnSteps=1001 # [BSS] Energy steps
% BLongDir
1.000000 | 0.000000 | 0.000000 | # [BSS] [cc] Electric Field
%
% BSEBands
5 | 11 | # [BSK] Bands range
%
% BSEEhEny
-1.000000 |-1.000000 | eV # [BSK] Electron-hole energy range
%
WRbsWF # [BSS] Write to disk excitonic the WFs
#BSSPertWidth # [BSS] Include QPs lifetime in a perturbative way
XfnQPdb= "none" # [EXTQP Xd] Database
XfnQP_N= 1 # [EXTQP Xd] Interpolation neighbours
% XfnQP_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP Xd] E parameters (c/v) eV|adim|adim
%
XfnQP_Z= ( 1.000000 , 0.000000 ) # [EXTQP Xd] Z factor (c/v)
XfnQP_Wv_E= 0.000000 eV # [EXTQP Xd] W Energy reference (valence)
% XfnQP_Wv
0.00 | 0.00 | 0.00 | # [EXTQP Xd] W parameters (valence) eV| 1|eV^-1
%
XfnQP_Wv_dos= 0.000000 eV # [EXTQP Xd] W dos pre-factor (valence)
XfnQP_Wc_E= 0.000000 eV # [EXTQP Xd] W Energy reference (conduction)
% XfnQP_Wc
0.00 | 0.00 | 0.00 | # [EXTQP Xd] W parameters (conduction) eV| 1 |eV^-1
%
XfnQP_Wc_dos= 0.000000 eV # [EXTQP Xd] W dos pre-factor (conduction)
% QpntsRXp
1 | 30 | # [Xp] Transferred momenta
%
% BndsRnXp
1 | 25 | # [Xp] Polarization function bands
%
NGsBlkXp= 6 Ry # [Xp] Response block size
CGrdSpXp= 100.0000 # [Xp] [o/o] Coarse grid controller
% EhEngyXp
-1.000000 |-1.000000 | eV # [Xp] Electron-hole energy range
%
% LongDrXp
1.000000 | 0.000000 | 0.000000 | # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
XTermKind= "none" # [X] X terminator ("none","BG" Bruneval-Gonze)
XTermEn= 40.00000 eV # [X] X terminator energy (only for kind="BG")
