BSE kernel loading with rimw

[sangallidavide]

Yambo Version 5.3.0 Revision 23906 Hash has issues with restart when rim_w.
See report below (from @mpalummo )

[RD./W6Ry-400b//ndb.BS_head_Q1]-------------------------------------------------
    Brillouin Zone Q/K grids (IBZ/BZ)                :    61   576    61   576
    RL vectors                                       :  13543 [WF]
    Coulomb cutoff potential                         : slab z
    Fragmentation                                    : no
    BS kernel          wavefunctions                 : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
    Static diel. fun.  energies                      : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
    wavefunctions                                    : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
    [K] Identifier                                   :   8827
    [K] Dimension                                    :   9216
    [K] Bands                                        :   49   56
    [K] Exchange res                                 : yes
    [K] Correlation res                              : yes
    [K] Kernel`s coupling                            : no
    [K] Exchange cpl                                 : no
    [K] Correlation cpl                              : no
    [K] W interaction is bare                        : no
    [K] ALDA kernel in R-space                       : no
    [K] RL vectors exchange                          :  17897
    [K] RL vectors correlation                       :  281
    [K] E/h energy range                             : -1.000000 -1.000000 [eV]
    [K] Coupling range                               :  100.0000  100.0000 [o/o]
    [W] Interaction is diagonal                      : no
    [W] Matrix size                                  :   591
    [W] Bands                                        :     1   400
    [W] e/h energy range                             : -1.000000 -1.000000 [eV]
    [W] Poles                                        :  100.0000 [o/o]
    [W] RL vectors in the sum                        :  13543
    [W] [r,Vnl] included                             : yes
    [W] Field direction                              :  0.707107E-5  0.707107E-5   0.00000
    [W] Coulomb Cutoff                               : slab z
    [W] Hxc Kernel                                   : HARTREE
    [RIM] RL components col                          : 0
    *ERR*[RIM] Random points col                     : 0
    [SOC] Perturbative SOC                           : no
    [IO] Kernel IO mode                              : 2D_standard
    [X] Response Kind                                : BAR
   - S/N 004205 ---------------------------------------------- v.05.03.00 r.23906 -
   - S/N 004205 ---------------------------------------------- v.05.03.00 r.23906 -

   [WARNING] Invalid dimensions found. BSE restart file ./W6Ry-400b//ndb.BS_PAR_Q1 not accepted

[sangallidavide]

@mpalummo I did a quick step and in my case it works. Can you post the input file you are using here?

[sangallidavide]

Input file from Maurizia

optics                           # [R] Linear Response optical properties
bss                              # [R] BSE solver
rim_w                            # [R] Screened coulomb potential
em1s                             # [R][Xs] Statically Screened Interaction
bse                              # [R][BSE] Bethe Salpeter Equation.
dipoles                          # [R] Oscillator strenghts (or dipoles)
StdoHash=  40                    # [IO] Live-timing Hashes
Nelectro=  52.00               # Electrons number
ElecTemp= 0.000000         eV    # Electronic Temperature
BoseTemp=-1.000000         eV    # Bosonic Temperature
OccTresh= 0.100000E-4            # Occupation treshold (metallic bands)
NLogCPUs=1                       # [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=  51200          Kb    # [MEMORY] Treshold on traced memory allocations/deallocations
FFTGvecs= 50 Ry  # [FFT] Plane-waves
#WFbuffIO                      # [IO] Wave-functions buffered I/O
PAR_def_mode= ""         # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload"/"KQmemory")
DIP_CPU= ""                      # [PARALLEL] CPUs for each role
DIP_ROLEs= ""                    # [PARALLEL] CPUs roles (k,c,v)
DIP_Threads=0                    # [OPENMP/X] Number of threads for dipoles
X_and_IO_CPU= ""                 # [PARALLEL] CPUs for each role
X_and_IO_ROLEs= ""               # [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=0                      # [OPENMP/X] Number of threads for response functions
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)
K_Threads=0                      # [OPENMP/BSK] Number of threads for response functions
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=1000000                      # [RIM] Number of random q-points in the BZ
RandGvec= 100                RL    # [RIM] Coulomb interaction RS components
RandGvecW= 30               RL    # [RIM-W] Screened interaction RS components
rimw_type= "semiconductor"             # [RIM-W] Screened interaction limit metal/semiconductor/graphene
CUTGeo= "slab z"                   # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws/slab X/Y/Z/XY..
% CUTBox
 0.000000 | 0.000000 | 0.000000 |        # [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,CPU"          # [X] inversion/lin_sys,cpu/gpu
BSKmod= "SEX"                    # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc
BSEmod= "resonant"               # [BSE] resonant/retarded/coupling
Lkind= "BAR"                     # [BSE,X] bar(default)/full/tilde
BSSmod= "h"                      # [BSS] (h)aydock/(d)iagonalization/(s)lepc/(i)nversion/(t)ddft`
#WRbsWF                        # [BSS] Write to disk excitonic the WFs
% DipBands
    1 | 400 |                       # [DIP] Bands range for dipoles
%
#DipBandsALL                   # [DIP] Compute all bands range, not only valence and conduction
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)
DipoleEtresh= 0.100000E-4  eV    # [DIP] Treshold in the definition of R=P/deltaE
DbGdQsize=-1.000000              # [X,DbGd][o/o] Percentual of the total DbGd transitions to be used
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
% Qdirection
 0.100000 | 0.100000 | 0.000000 |        # [Xd] Transferred momentum direction (iku)
%
QShiftOrder= 1                   # [Xd] Pick-up the (QShiftOrder)th q+G vector
BSENGBlk= 4 Ry   # [BSK] Screened interaction block size [if -1 uses all the G-vectors of W(q,G,Gp)]
#WehDiag                       # [BSK] diagonal (G-space) the eh interaction
#WehCpl                        # [BSK] eh interaction included also in coupling
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
 0.90000 | 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))
% 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
  49 | 56 |                       # [BSK] Bands range
%
BSKCut= 0.000000                 # [BSK] Cutoff on the BSE Kernel, 0=full 1=none
BSKIOmode= "2D_standard"         # [BSK] ("1D_linear"/"2D_standard" + "norestart")
% BSEEhEny
-1.000000 |-1.000000 |         eV    # [BSK] Electron-hole energy range
%
% BSehWind
100.00000 |100.00000 |               # [BSK] [o/o] E/h coupling pairs energy window
%
#NoDiagSC                      # New setup for non-diagonal supercells
% BEnRange
  0.00000 | 5.00000 |         eV    # [BSS] Energy range
%
% BDmRange
 0.0200000 | 0.0200000 |         eV    # [BSS] Damping range
%
BDmERef= 0.000000          eV    # [BSS] Damping energy reference
BEnSteps= 1000                    # [BSS] Energy steps
% BLongDir
 1.000000 | 1.000000 | 0.000000 |        # [BSS] [cc] Electric Field
%
BSEprop= "abs"                   # [BSS] Can be any among abs/jdos/kerr/magn/dich/photolum/esrt
BSEdips= "none"                  # [BSS] Can be "trace/none" or "xy/xz/yz" to define off-diagonal rotation plane
BSHayTrs=-0.020000               # [BSS] Relative [o/o] Haydock threshold. Strict(>0)/Average(<0)
#BSHayTer                      # [BSS] Terminate Haydock continuos fraction
BSHayItrIO= 100                  # [BSS] Iterations between IO for Haydock restart.
BSHayItrMAX= 1000                # [BSS] MaX number of Haydock iterations.
XfnQPdb= "none"                  # [EXTQP Xd] Database action
XfnQP_INTERP_NN= 1               # [EXTQP Xd] Interpolation neighbours (NN mode)
XfnQP_INTERP_shells= 20.00000    # [EXTQP Xd] Interpolation shells (BOLTZ mode)
XfnQP_DbGd_INTERP_mode= "NN"     # [EXTQP Xd] Interpolation DbGd mode
% 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
 0.000000 | 0.000000 | 0.000000 |        # [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
 0.000000 | 0.000000 | 0.000000 |        # [EXTQP Xd] W parameters  (conduction) eV| 1 |eV^-1
%
XfnQP_Wc_dos= 0.000000     eV    # [EXTQP Xd] W dos pre-factor  (conduction)
% QpntsRXs
  1 | 61 |                           # [Xs] Transferred momenta
%
% BndsRnXs
    1 | 400 |                       # [Xs] Polarization function bands
%
NGsBlkXs= 6 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
 0.001000 | 0.001000 |         eV    # [Xs] Damping range
%
CGrdSpXs=100.00000               # [Xs] [o/o] Coarse grid controller
% EhEngyXs
-1.000000 |-1.000000 |         eV    # [Xs] Electron-hole energy range
%
% LongDrXs
 1.000000 | 1.000000 | 0.000000 |        # [Xs] [cc] Electric Field
%
DrudeWXs= ( 0.000000 , 0.000000 )  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")