Dear Daniele,
Thanks for your reply! My system is a bulk, the version I'm using is yambo5.0.3. I did the PBE0 calculation following your proposed method. When preparing the calculation input file for BSE, I found that the parameters of the output were not complete. I also didn't find another effective way to complete it, or is there something wrong with the command I entered? Or is its full parameter like this? Here's the whole process I output with yambo:
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p2y
<---> DBs path set to : .
<---> detected QE data format : qexsd
<---> == PWscf v.6.x generated data (QEXSD fmt) ==
<---> Header/K-points/Energies... done
<03s> Cell data...
<04s> [WARNING]Two or more crystal structures fit the given cell done
<04s> Atomic data... done
<04s> Symmetries...[SI yes]...[I yes]...[-I no]...[TR yes]
<06s> [WARNING]For Hybrids and HF the vcut_ws/spherical divergence treatment are recommended, Gigy-Baldereschi treatment can lead to a loss of precision
<06s> XC functional...PBEH (PBE0)(XC)
<06s> EXX fraction...: 0.250000
<06s> EXX screening...: -1.000000
<06s> K-points mesh... done
<07s> RL vectors... done
<07s> IGK arrays... done
<08s> Energies... done
<09s> Electrons : 26.00000
<09s> Temperature : 0.000000 [eV]
<09s> Lattice factors : 10.92092 9.10060 9.10060 [a.u.]
<09s> K-points : 1000
<09s> Bands : 60
<09s> Spinor components : 1
<09s> Spin polarizations : 1
<09s> Spin orbit coupling : no
<09s> Symmetries [spatial]: 1
<09s> [T-rev] : yes
<09s> Max WF components : 2815
<09s> RL vectors (WF): 4079
<09s> RL vectors (CHARGE): 31137
<09s> XC potential : PBEH (PBE0)(XC)
<09s> Atomic species : 2
<09s> Max atoms/species : 2
<09s> == DB1 (Gvecs and more) ...
<09s> ... Database done
<09s> == DB2 (wavefunctions) ...
<40s> [p2y] WF I/O |########################################| [100%] 30s(E) 30s(X) done ==
<40s> == DB3 (PseudoPotential) ... done ==
<01m-10s> == P2Y completed ==
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yambo
<---> [01] MPI/OPENMP structure, Files & I/O Directories
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] Reciprocal space
<---> Shells finder |########################################| [100%] --(E) --(X)
<---> [02.04] K-grid lattice
<---> Grid dimensions : 10 10 10
<---> [02.05] Energies & Occupations
<---> [03] Transferred momenta grid and indexing
<---> [WARNING][RL indx] 2 equivalent points in the rlu grid found
<---> [RL indx] X grid is not uniform. Gamma point only.
<---> [04] Timing Overview
<---> [05] Memory Overview
<---> [06] Game Over & Game summary
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yambo -r -d s -y d -o b -k sex -V all
rim_cut # [R] Coulomb potential
bss # [R] BSE solver
optics # [R] Linear Response optical properties
bse # [R][BSE] Bethe Salpeter Equation.
StdoHash= 40 # [IO] Live-timing Hashes
Nelectro= 26.00000 # Electrons number
ElecTemp= 0.000000 eV # Electronic Temperature
BoseTemp=-1.000000 eV # Bosonic Temperature
OccTresh= 0.100000E-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,OBS,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= 191203 Kb # [MEMORY] Treshold on traced memory allocations/deallocations
FFTGvecs= 60 Ry # [FFT] Plane-waves
#WFbuffIO # [IO] Wave-functions buffered I/O
PAR_def_mode= "memory" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
BS_CPU= "" # [PARALLEL] CPUs for each role
BS_ROLEs= "" # [PARALLEL] CPUs roles (k,eh,t)
BS_nCPU_LinAlg_INV=-1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
BS_nCPU_LinAlg_DIAGO=-1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
DIP_CPU= "" # [PARALLEL] CPUs for each role
DIP_ROLEs= "" # [PARALLEL] CPUs roles (k,c,v)
NonPDirs= "none" # [X/BSS] Non periodic chartesian directions (X,Y,Z,XY...)
% MolPos
0.000000 | 0.000000 | 0.000000 | # [X/BSS] Molecule coord in supercell, 0.5 is the middle
%
RandQpts=200000 # [RIM] Number of random q-points in the BZ
RandGvec= 1 RL # [RIM] Coulomb interaction RS components
#QpgFull # [F RIM] Coulomb interaction: Full matrix
% Em1Anys
0.000000 | 0.000000 | 0.000000 | # [RIM] X Y Z Static Inverse dielectric matrix
%
IDEm1Ref=0 # [RIM] Dielectric matrix reference component 1(x)/2(y)/3(z)
CUTGeo= "ws XYZ" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws X/Y/Z/XY..
% CUTBox
10.800000 | 9.000000 | 9.000000 | # [CUT] [au] Box sides
%
CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
CUTwsGvec= 1.000000 # [CUT] WS cutoff: number of G to be modified
#CUTCol_test # [CUT] Perform a cutoff test in R-space
BSEmod= "resonant" # [BSE] resonant/retarded/coupling
BSKmod= "HARTREE" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc
Lkind= "Lbar" # [BSE] Lbar (default) / full
BSSmod= "d" # [BSS] (h)aydock/(d)iagonalization/(s)lepc/(i)nversion/(t)ddft`
DbGdQsize= 1.000000 # [X,DbGd][o/o] Percentual of the total DbGd transitions to be used
DipApproach= "G-space v" # [DIP] [G-space v/R-space x/Covariant/Shifted grids]
DipComputed= "R P V" # [DIP] [default R P V; extra P2 Spin Orb]
#DipPDirect # [DIP] Directly compute <v> also when using other approaches for dipoles
ShiftedPaths= "" # [DIP] Shifted grids paths (separated by a space)
Gauge= "length" # [BSE/X] Gauge (length|velocity)
#AnHall # [BSE] Add the anomalous Hall effect to eps if using length gauge
BSENGexx= 60 Ry # [BSK] Exchange components
#ALLGexx # [BSS] Force the use use all RL vectors for the exchange part
KfnQPdb= "none" # [EXTQP BSK BSS] Database action
KfnQP_INTERP_NN= 1 # [EXTQP BSK BSS] Interpolation neighbours (NN mode)
KfnQP_INTERP_shells= 20.00000 # [EXTQP BSK BSS] Interpolation shells (BOLTZ mode)
KfnQP_DbGd_INTERP_mode= "NN" # [EXTQP BSK BSS] Interpolation DbGd mode
% KfnQP_E
0.000000 | 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
0.000000 | 0.000000 | 0.000000 | # [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
0.000000 | 0.000000 | 0.000000 | # [EXTQP BSK BSS] W parameters (conduction) eV| 1 |eV^-1
%
KfnQP_Wc_dos= 0.000000 eV # [EXTQP BSK BSS] W dos pre-factor (conduction)
#NoCondSumRule # [BSE/X] Do not impose the conductivity sum rule in velocity gauge
#MetDamp # [BSE] Define \w+=sqrt(\w*(\w+i\eta))
BSEprop= "abs" # [BSS] abs/kerr/magn/dichr trace
% PL_weights
1.000000 | 1.000000 | 1.000000 | # [PL] [cc] Weights of the carthesian components of the emitted radiation
%
DrudeWBS= ( 0.000000 , 0.000000 ) eV # [BSE] Drude plasmon
#Reflectivity # [BSS] Compute reflectivity at normal incidence
BoseCut= 0.100000 # [BOSE] Finite T Bose function cutoff
% BSEQptR
1 | 1 | # [BSK] Transferred momenta range
%
% BSEBands
10 | 17 | # [BSK] Bands range
%
BSKCut= 0.000000 # [BSK] Cutoff on the BSE Kernel, 0=full 1=none
% BSEEhEny
-1.000000 |-1.000000 | eV # [BSK] Electron-hole energy range
%
% BSehWind
100.0000 | 100.0000 | # [BSK] [o/o] E/h coupling pairs energy window
%
% BEnRange
0.00000 | 5.00000 | eV # [BSS] Energy range
%
% BDmRange
0.100000 | 0.100000 | eV # [BSS] Damping range
%
BDmERef= 0.000000 eV # [BSS] Damping energy reference
BEnSteps= 1000 # [BSS] Energy steps
% BLongDir
1.000000 | 0.000000 | 0.000000 | # [BSS] [cc] Electric Field
%
WRbsWF # [BSS] Write to disk excitonic the WFs
#BSSPertWidth # [BSS] Include QPs lifetime in a perturbative way
All the input parameters of BSE are here, and these parameters are obviously not enough. I compared it with the BSE that I had successfully run with PBE before, and the command was the same and found that the following parameters were missing:
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X_and_IO_CPU= "1 1 1 24 1" # [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)
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)
% QpntsRXs
1 | 504 | # [Xs] Transferred momenta
% BndsRnXs
1 | 200 | # [Xs] Polarization function bands
%
NGsBlkXs= 10 Ry # [Xs] Response block size
GrFnTpXs= "T" # [Xs] Green`s function (T)ordered,(R)etarded,(r)senant,(a)ntiresonant [T, R, r, Ta,
Ra]
% DmRngeXs
0.10000 | 0.10000 | eV # [Xs] Damping range
%
CGrdSpXs= 100.0000 # [Xs] [o/o] Coarse grid controller
% EhEngyXs
-1.000000 |-1.000000 | eV # [Xs] Electron-hole energy range
%
% LongDrXs
1.000000 | 0.000000 | 0.000000 | # [Xs] [cc] Electric Field
%
DrudeWXs= ( 0.00 , 0.00 ) eV # [Xs] Drude plasmon
XTermKind= "none" # [X] X terminator ("none","BG" Bruneval-Gonze)
XTermEn= 40.00000 eV # [X] X terminator energy (only for kind="BG")
I don't know which step went wrong, please help me correct it. Thank you very much!