[WARNING]Variable not compatible in PP/Em1s DB

Tianshu · Post by **Tianshu** » Thu Dec 06, 2018 11:24 am

Dear Developers,

I got the error message when I run bse calculation as following:


  __ __  ____ ___ ___ ____   ___
 |  |  |/    |   |   |    \ /   \
 |  |  |  o  | _   _ |  o  )     |
 |  ~  |     |  \_/  |     |  O  |
 |___, |  _  |   |   |  O  |     |
 |     |  |  |   |   |     |     |
 |____/|__|__|___|___|_____|\___/


 <---> [01] CPU structure, Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [02.02] Symmetries
 <---> [02.03] RL shells
 <---> [02.04] K-grid lattice
 <---> [02.05] Energies [ev] & Occupations
 <---> [03] Transferred momenta grid
 <---> [RL indx] Q-grid:User defined / from ndb.kindx.
 <---> X indexes |                                        | [000%] --(E) --(X)
 <---> X indexes |########################################| [100%] --(E) --(X)
 <---> SE indexes |                                        | [000%] --(E) --(X)
 <---> SE indexes |########################################| [100%] --(E) --(X)
 <---> [04] Coloumb potential Random Integration (RIM)
 <---> [04.01] RIM initialization
 <---> Random points |                                        | [000%] --(E) --(X)
 <01s> Random points |########################################| [100%] --(E) --(X)
 <01s> [04.02] RIM integrals
 <01s> Momenta loop |                                        | [000%] --(E) --(X)
 <10s> Momenta loop |########                                | [022%] 09s(E) 41s(X)
 <19s> Momenta loop |#################                       | [044%] 18s(E) 41s(X)
 <29s> Momenta loop |##########################              | [066%] 27s(E) 41s(X)
 <38s> Momenta loop |###################################     | [088%] 37s(E) 41s(X)
 <43s> Momenta loop |########################################| [100%] 41s(E) 41s(X)
 <43s> [05] External corrections
 <43s> [05.01] External QP corrections (X)
 <43s> [05.02] External QP corrections (K)
 <43s> [QP@K] E<gw/ndb.QP[ PPA XG:533 Xb:1   50 Scb:1   50]
 <43s> [QP] Kpts covered exactly  [o/o]: 55.55556
<43s> [Interpolate] Nighbours         : 1
 <43s> [Interpolate] Kpts covered [o/o]: 44.44445
 <43s> [06] Static Dielectric Matrix
 <43s> [LA] SERIAL linear algebra
 <43s> [DIP] Checking dipoles header
 <43s> [x,Vnl] computed using 44 projectors
 <43s> [M  0.027 Gb] Alloc KBV ( 0.012)
 <43s> [M  0.058 Gb] Alloc WF ( 0.031)
 <43s> [WF] Performing Wave-Functions I/O from ./SAVE
 <43s> Dipoles: P and iR (T): |                                        | [000%] --(E) --(X)
 <48s> Dipoles: P and iR (T): |#############################           | [072%] 05s(E) 06s(X)
 <50s> Dipoles: P and iR (T): |########################################| [100%] 06s(E) 06s(X)
 <50s> [M  0.046 Gb] Free KBV ( 0.012)
 <50s> [M  0.015 Gb] Free WF ( 0.031)
 <50s> [DIP] Writing dipoles header
 <50s> [X-CG] R(p) Tot o/o(of R)  :  2597   8000    100
 <50s> Xo@q[1] |                                        | [000%] --(E) --(X)
 <50s> Xo@q[1] |########################################| [100%] --(E) --(X)
 <50s> X@q[1] |                                        | [000%] --(E) --(X)
 <50s> X@q[1] |########################################| [100%] --(E) --(X)
 <51s> [M  0.090 Gb] Alloc WF ( 0.072)
 <51s> [WF] Performing Wave-Functions I/O from ./SAVE
 <51s> [FFT-X] Mesh size:  15   80   18
 <51s> [X-CG] R(p) Tot o/o(of R)  :  3435   8000    100
 <51s> Xo@q[2] |                                        | [000%] --(E) --(X)
 <56s> Xo@q[2] |####################################    | [091%] 05s(E) 05s(X)
 <56s> Xo@q[2] |########################################| [100%] 05s(E) 05s(X)
 <56s> X@q[2] |                                        | [000%] --(E) --(X)
 <56s> X@q[2] |########################################| [100%] --(E) --(X)
 <57s> [X-CG] R(p) Tot o/o(of R)  :  2331   8000    100
 <57s> Xo@q[3] |                                        | [000%] --(E) --(X)
 <01m-02s> Xo@q[3] |####################################    | [092%] 05s(E) 05s(X)
 <01m-02s> Xo@q[3] |########################################| [100%] 05s(E) 05s(X)
 <01m-02s> X@q[3] |                                        | [000%] --(E) --(X)
 <01m-02s> X@q[3] |########################################| [100%] --(E) --(X)
 <01m-02s> [X-CG] R(p) Tot o/o(of R)  :  4273   8000    100
 <01m-02s> Xo@q[4] |                                        | [000%] --(E) --(X)
 <01m-07s> Xo@q[4] |####################################    | [090%] 05s(E) 05s(X)
 <01m-08s> Xo@q[4] |########################################| [100%] 05s(E) 05s(X)
 <01m-08s> X@q[4] |                                        | [000%] --(E) --(X)
 <01m-08s> X@q[4] |########################################| [100%] --(E) --(X)
 <01m-08s> [X-CG] R(p) Tot o/o(of R)  :  5566   8000    100
 <01m-08s> Xo@q[5] |                                        | [000%] --(E) --(X)
 <01m-13s> Xo@q[5] |####################################    | [090%] 05s(E) 05s(X)
 <01m-13s> Xo@q[5] |########################################| [100%] 05s(E) 05s(X)
 <01m-13s> X@q[5] |                                        | [000%] --(E) --(X)
 <01m-13s> X@q[5] |########################################| [100%] --(E) --(X)
 <01m-14s> [X-CG] R(p) Tot o/o(of R)  :  3818   8000    100
 <01m-14s> Xo@q[6] |                                        | [000%] --(E) --(X)
 <01m-19s> Xo@q[6] |####################################    | [091%] 05s(E) 05s(X)
 <01m-19s> Xo@q[6] |########################################| [100%] 05s(E) 05s(X)
 <01m-19s> X@q[6] |                                        | [000%] --(E) --(X)
 <01m-19s> X@q[6] |########################################| [100%] --(E) --(X)
 <01m-19s> [X-CG] R(p) Tot o/o(of R)  :  4276   8000    100
 <01m-19s> Xo@q[7] |                                        | [000%] --(E) --(X)
 <01m-24s> Xo@q[7] |####################################    | [091%] 05s(E) 05s(X)
 <01m-25s> Xo@q[7] |########################################| [100%] 05s(E) 05s(X)
 <01m-25s> X@q[7] |                                        | [000%] --(E) --(X)
 <01m-25s> X@q[7] |########################################| [100%] --(E) --(X)
 <01m-25s> [X-CG] R(p) Tot o/o(of R)  :  5590   8000    100
 <01m-25s> Xo@q[8] |                                        | [000%] --(E) --(X)
 <01m-30s> Xo@q[8] |####################################    | [091%] 05s(E) 05s(X)
 <01m-30s> Xo@q[8] |########################################| [100%] 05s(E) 05s(X)
 <01m-30s> X@q[8] |                                        | [000%] --(E) --(X)
 <01m-30s> X@q[8] |########################################| [100%] --(E) --(X)
 <01m-31s> [X-CG] R(p) Tot o/o(of R)  :  3789   8000    100
 <01m-31s> Xo@q[9] |                                        | [000%] --(E) --(X)
 <01m-36s> Xo@q[9] |####################################    | [091%] 05s(E) 05s(X)
 <01m-36s> Xo@q[9] |########################################| [100%] 05s(E) 05s(X)
 <01m-36s> X@q[9] |                                        | [000%] --(E) --(X)
 <01m-36s> X@q[9] |########################################| [100%] --(E) --(X)
 <01m-36s> [M  0.021 Gb] Free WF ( 0.072)
 <01m-36s> [07] Dynamic Dielectric Matrix (PPA)
 <01m-36s> [LA] SERIAL linear algebra
 <01m-36s> [DIP] Checking dipoles header
 <02m-15s> [08.04] Bethe-Salpeter (Resonant CORRRELATION EXCHANGE)
 <02m-15s> [08.04.01] Screened interaction header I/O
 <02m-15s> [WARNING]Variable not compatible in PP/Em1s DB
 <02m-15s> [WARNING]Bethe Salpter section skipped. Impossible to build the kernel.
 <02m-16s> [09] Game Over & Game summary

I have no idea why it can't build the kernel. I also saw someone asking similar question as me, but the provided suggestions do not solve my problem.
I attached my bse input file. I hope you can provide some suggestions.
Thank you for your help and patience!

Tianshu Li
Jilin University, China

Post by **Daniele Varsano** » Sun Dec 09, 2018 8:20 am

Dear Tianshu Li,
inspecting your input file I think the problem probably arises fomr the fact you are asking for a 6Ry cutoff in the kernel:

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BSENGBlk= 6            Ry

but you are calculating the screening matrix up to 5 Ry:

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NGsBlkXp= 5            Ry

Either you lower the BSENGBlk or calculate a larger screening matrix.

Best,
Daniele

burkzdemir · Post by **burkzdemir** » Wed Sep 30, 2020 12:39 pm

Dear Daniele,

I have the same Warning message and BSE kernel calculation is skipped. Could you please look at my BSE input file if there is anything wrong?

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#                                                           
# ooooo   oooo ..     ooo        ooo ooooooooo.    .oooo.   
#  `88.   .8" .88.    `88.       .88 `88"   `Y8b  dP"  `Yb  
#   `88. .8" .8"88.    888b     d"88  88     888 88      88 
#    `88.8" .8" `88.   8 Y88. .P  88  88oooo888" 88      88 
#     `88" .88ooo888.  8  `888"   88  88    `88b 88      88 
#      88 .8"     `88. 8    Y     88  88    .88P `8b    d8" 
#     o88o88o      888o8          88 o88bood8P"   `Ybod8P"  
#                                                           
#                                                           
# GPL Version 4.4.0 Revision 148. (Based on r.16920 h.961a8d
#                         MPI Build                         
#                 http://www.yambo-code.org                 
#
optics                         # [R OPT] Optics
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
ppa                            # [R Xp] Plasmon Pole Approximation
Chimod= "HARTREE"              # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
BSEmod= "retarded"             # [BSE] resonant/retarded/coupling
BSKmod= "SEX"                  # [BSE] IP/Hartree/HF/ALDA/SEX
BSSmod= "h"                    # [BSS] (h)aydock/(d)iagonalization/(i)nversion/(t)ddft`
BSENGexx=  50541       RL      # [BSK] Exchange components
BSENGBlk= 7            RL      # [BSK] Screened interaction block size
#WehCpl                        # [BSK] eh interaction included also in coupling
KfnQPdb= "E < ./SAVE/ndb.QP"                # [EXTQP BSK BSS] Database
KfnQP_N= 1                     # [EXTQP BSK BSS] Interpolation neighbours
% 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
 0.00     | 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)
% BEnRange
 0.300000 | 5.000000 | eV      # [BSS] Energy range
%
% BDmRange
  0.100 |  0.100 | eV      # [BSS] Damping range
%
BEnSteps= 100                  # [BSS] Energy steps
% BLongDir
 1.000000 | 0.000000 | 0.000000 |        # [BSS] [cc] Electric Field
%
% BSEBands
 11 | 21 |                     # [BSK] Bands range
%
BSHayTrs=  -0.0020             # [BSS] Relative [o/o] Haydock threshold. Strict(>0)/Average(<0)
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)
% BndsRnXp
   1 | 200 |                   # [Xp] Polarization function bands
%
NGsBlkXp= 8            RL      # [Xp] Response block size
% LongDrXp
 1.000000 | 0.000000 | 0.000000 |        # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138     eV      # [Xp] PPA imaginary energy

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 ___ __  _____  __ __  _____   _____
|   Y  ||  _  ||  Y  ||  _  \ |  _  |
|   |  ||. |  ||.    ||. |  / |. |  |
 \_  _/ |. _  ||.\_/ ||. _  \ |. |  |
  |: |  |: |  ||: |  ||: |   \|: |  |
  |::|  |:.|:.||:.|:.||::.   /|::.  |
  `--"  `-- --"`-- --"`-----" `-----"


 <---> P0001: [01] CPU structure, Files & I/O Directories
 <---> P0001: CPU-Threads:30(CPU)-1(threads)-1(threads@X)-1(threads@DIP)-1(threads@SE)-1(threads@RT)-1(threads@K)-1(threads@NL)
 <---> P0001: [02] CORE Variables Setup
 <---> P0001: [02.01] Unit cells
 <---> P0001: [02.02] Symmetries
 <---> P0001: [02.03] RL shells
 <---> P0001: [02.04] K-grid lattice
 <---> P0001: [02.05] Energies [ev] & Occupations
 <---> P0001: [03] Transferred momenta grid
 <01s> P0001: [03.01] External/Internal QP corrections
 <01s> P0001: E<./SAVE/ndb.QP[ E-E PPA E-E PPA: 27.21138 XG: 1 Xb:   1  200 Scb:   1  200]
 <01s> P0001: [dE_from_DB-Nearest K] Exact matches  [o/o]: 100.0000
 <01s> P0001: [04] Dynamic Dielectric Matrix (PPA)
 <01s> P0001: Reading pp_fragment_1
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 <02s> P0001: [05] Response Functions in Transition space
 <02s> P0001: Response_T_space parallel ENVIRONMENT is incomplete. Switching to defaults
 <02s> P0001: [PARALLEL Response_T_space for K(ibz) on 3 CPU] Loaded/Total (Percentual):55/165(33%)
 <02s> P0001: [PARALLEL Response_T_space for (e/h) Groups on 10 CPU] Loaded/Total (Percentual):55/1650(3%)
 <02s> P0001: [PARALLEL Response_T_space for (e/h)->(e/h)' Transitions (ordered) on 1 CPU] Loaded/Total (Percentual):45430/1362075(3%)
 <02s> P0001: [PARALLEL Response_T_space for CON bands on 10 CPU] Loaded/Total (Percentual):1/5(20%)
 <02s> P0001: [PARALLEL Response_T_space for VAL bands on 1 CPU] Loaded/Total (Percentual):6/6(100%)
 <02s> P0001: [05.01] Transition Groups build-up
 <03s> P0001: [05.02] CPU-dependent Block structure
 <04s> P0001: [BSK] Size (resonant) 122880
 <04s> P0001: [BSK]         (total) 122880
 <04s> P0001: [PARALLEL Response_T_space for Kernel matrix elements] Loaded/Total(Percentual):0.2056E+9/0.755E+10 (3%)
 <04s> P0001: [05.03] Independent Particles absorption
 <04s> P0001: [DIP] Checking dipoles header
 <04s> P0001: Reading dip_iR_and_P_fragment_1
 <04s> P0001: Reading dip_iR_and_P_fragment_2
 <04s> P0001: Reading dip_iR_and_P_fragment_3
 <04s> P0001: Reading dip_iR_and_P_fragment_4
 <04s> P0001: Reading dip_iR_and_P_fragment_5
 <04s> P0001: Reading dip_iR_and_P_fragment_6
 <04s> P0001: Reading dip_iR_and_P_fragment_7
 <04s> P0001: Reading dip_iR_and_P_fragment_8
 <04s> P0001: Reading dip_iR_and_P_fragment_9
 <04s> P0001: Reading dip_iR_and_P_fragment_10
 <04s> P0001: Reading dip_iR_and_P_fragment_11
 <04s> P0001: Reading dip_iR_and_P_fragment_12
 <04s> P0001: Reading dip_iR_and_P_fragment_13
 <04s> P0001: Reading dip_iR_and_P_fragment_14
 <04s> P0001: Reading dip_iR_and_P_fragment_15
 <04s> P0001: Reading dip_iR_and_P_fragment_16
 <04s> P0001: Reading dip_iR_and_P_fragment_17
 <04s> P0001: Reading dip_iR_and_P_fragment_18
 <04s> P0001: Reading dip_iR_and_P_fragment_19
 <04s> P0001: Reading dip_iR_and_P_fragment_20
 <04s> P0001: Reading dip_iR_and_P_fragment_21
 <04s> P0001: Reading dip_iR_and_P_fragment_22
 <04s> P0001: Reading dip_iR_and_P_fragment_23
 <04s> P0001: Reading dip_iR_and_P_fragment_24
 <04s> P0001: Reading dip_iR_and_P_fragment_25
 <04s> P0001: Reading dip_iR_and_P_fragment_26
 <04s> P0001: Reading dip_iR_and_P_fragment_27
 <04s> P0001: Reading dip_iR_and_P_fragment_28
 <04s> P0001: Reading dip_iR_and_P_fragment_29
 <04s> P0001: Reading dip_iR_and_P_fragment_30
 <04s> P0001: Reading dip_iR_and_P_fragment_31
 <04s> P0001: Reading dip_iR_and_P_fragment_32
 <04s> P0001: Reading dip_iR_and_P_fragment_33
 <04s> P0001: Reading dip_iR_and_P_fragment_34
 <04s> P0001: Reading dip_iR_and_P_fragment_35
 <04s> P0001: Reading dip_iR_and_P_fragment_36
 <04s> P0001: Reading dip_iR_and_P_fragment_37
 <04s> P0001: Reading dip_iR_and_P_fragment_38
 <04s> P0001: Reading dip_iR_and_P_fragment_39
 <04s> P0001: Reading dip_iR_and_P_fragment_40
 <04s> P0001: Reading dip_iR_and_P_fragment_41
 <04s> P0001: Reading dip_iR_and_P_fragment_42
 <04s> P0001: Reading dip_iR_and_P_fragment_43
 <04s> P0001: Reading dip_iR_and_P_fragment_44
 <04s> P0001: Reading dip_iR_and_P_fragment_45
 <04s> P0001: Reading dip_iR_and_P_fragment_46
 <04s> P0001: Reading dip_iR_and_P_fragment_47
 <04s> P0001: Reading dip_iR_and_P_fragment_48
 <04s> P0001: Reading dip_iR_and_P_fragment_49
 <04s> P0001: Reading dip_iR_and_P_fragment_50
 <04s> P0001: Reading dip_iR_and_P_fragment_51
 <04s> P0001: Reading dip_iR_and_P_fragment_52
 <04s> P0001: Reading dip_iR_and_P_fragment_53
 <04s> P0001: Reading dip_iR_and_P_fragment_54
 <04s> P0001: Reading dip_iR_and_P_fragment_55
 <05s> P0001: [05.04] Bethe-Salpeter (Resonant CORRRELATION EXCHANGE)
 <05s> P0001: [WARNING] Hartree S/K FFT size is too big. NG_H reduced: 50541 --> 9093
 <05s> P0001: [WARNING] Bigger FFT discarded to avoid slow XC S/K computation.
 <05s> P0001: [05.04.01] Screened interaction header I/O
 <05s> P0001: [WARNING]Variable not compatible in PP/Em1s DB
 <05s> P0001: [WARNING]Bethe Salpter section skipped. Impossible to build the kernel.
 <05s> P0001: [06] Timing Overview
 <05s> P0001: [TIMING]                                   io_WF :     0.00s CPU
 <05s> P0001: [TIMING]                                 io_GROT :     0.00s CPU (         2 calls,  13.226 millisec avg)
 <05s> P0001: [TIMING]                                io_QINDX :     0.00s CPU (         2 calls, 183.779 millisec avg)
 <05s> P0001: [TIMING]                              io_COL_CUT :     0.00s CPU
 <05s> P0001: [TIMING]                          io_Double_Grid :     0.00s CPU
 <05s> P0001: [TIMING]                                   io_HF :     0.00s CPU
 <05s> P0001: [TIMING]                            io_QP_and_GF :     0.00s CPU (         2 calls,   1.694 millisec avg)
 <05s> P0001: [TIMING]                              io_DIPOLES :     0.00s CPU (        57 calls,   1.166 millisec avg)
 <05s> P0001: [TIMING]                             io_KB_pwscf :     0.00s CPU
 <05s> P0001: [TIMING]                            io_KB_abinit :     0.00s CPU
 <05s> P0001: [TIMING]                                    io_X :     0.00s CPU (       171 calls,   1.632 millisec avg)
 <05s> P0001: [TIMING]                             io_fragment :     0.00s CPU (       221 calls,   0.769 millisec avg)
 <05s> P0001: [TIMING]                                   io_BS :     0.00s CPU (         2 calls,   2.892 millisec avg)
 <05s> P0001: [TIMING]                 IO_and_Messaging_switch :     0.00s CPU (         3 calls,   0.016 millisec avg)
 <05s> P0001: [TIMING]                          eval_G_minus_G :     0.00s CPU
 <05s> P0001: [TIMING]                              T_space IP :     0.00s CPU
 <05s> P0001: [TIMING]                                 Dipoles :     0.00s CPU
 <05s> P0001: [TIMING]                        X T_space Kernel :     0.00s CPU
 <05s> P0001: [TIMING]                               FFT_setup :     0.00s CPU (        19 calls,   2.202 millisec avg)
 <05s> P0001: [07] Game Over & Game summary
 <05s> P0001: [TIMING]            [Time-Profile]: 05s

Post by **Daniele Varsano** » Wed Sep 30, 2020 1:16 pm

Dear Burak,

the number of G vectors in BSENGBlk should equal or minor to the number of blocks included in the screening (NGsBlkXp).
It seems that this is your case, but some incompatibility is present. You should be able to spot it looking at the report file where the header
of the ndb.pp is reported. If you cannot spot it, please attach the report file (better to include it as an attachment and not copy/paste). In order to attach a file you should rename it in a format allowed by the forum, e.g. adding the sufffix .txt

Even if not related to your problem, please note also that 8RL is still a very low number for accounting properly the screened interaction.

I can also note that you used 1 G vector in the GW calculation:

Code: Select all

<01s> P0001: E<./SAVE/ndb.QP[ E-E PPA E-E PPA: 27.21138 XG: 1 Xb:   1  200 Scb:   1  200]

Note that your gap is not converged wrt the Gblk.

This, let me suspect that your ndb.pp has been calculated with only 1 G vector and so, if this is the case the BSE cannot be computed, I noticed that yambo here is reading the ndb.pp and not recalculating using 8RL as it should. In order to understand what is going on I should have a look to the report.

Best,

Daniele

burkzdemir · Post by **burkzdemir** » Sun Oct 11, 2020 8:10 am

Hi Daniele,

Here is the report file. File was too larger so I am sharing a link. https://drive.google.com/file/d/1cVtq2P ... sp=sharing

Post by **Daniele Varsano** » Sun Oct 11, 2020 9:15 am

Dear Burak,
as you can see in the report:
yambo check if there are databases previously calculated in order to avoid repeating calculations:
Here reads a previous BSE matrix (RD stands for Read)

Code: Select all

 [RD./SAVE//ndb.BS_Q1_CPU_0]-

There is a parameter different from the input file:

Code: Select all

 *ERR*    |RL vectors [correlation]: 1

so it starts to calculate it again with the new parameters:
it reads the screening previously calculated:

Code: Select all

 [RD./SAVE//ndb.pp]

but the Gvectors in the screening:

Code: Select all

  *ERR* X matrix size          : 1

are less than the number you asked in the BSE ( BSENGBlk= 7 RL )
so it is impossible to build the kernel:

Code: Select all

[WARNING]Variable not compatible in PP/Em1s DB
[WARNING]Bethe Salpter section skipped. Impossible to build the kernel.

In practice, you need to recalculate the screening. Just remove the previous ndb.pp* files from the SAVE directory ( and also the ndb.BS* in order to keep the directory clean, anyway it will be overwritten).
If you need it also for the GW use the ppa, otherwise for the BSE the static one is enough (em1s).

Best,
Daniele

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