Errors in BSE calculation at Diago Solver @q1

Run-time issues concerning Yambo that are not covered in the above forums.

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jasonhan0710
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Errors in BSE calculation at Diago Solver @q1

Post by jasonhan0710 » Mon Oct 11, 2021 2:10 am

Dear Developers,

I want to get the optical properties by yambo_ph, however, an error happens in BSE calculations, which reports,

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  [03.04] BSE solver(s) @q1
  =========================


   [03.04.01] Diago Solver @q1
   ===========================


   [WARNING]Parallel non-herm diag not yet implemented. Switching to LK
(END)
and the output file reports

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 ** On entry to CGEBAL parameter number  3 had an illegal value
the log file reports

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 <03s> P1-c39.hpc: [MEMORY] Alloc BS_V_left( 136.1110 [Mb]) TOTAL:  275.5410 [Mb] (traced)  63.61200 [Mb] (memstat)
 <03s> P1-c39.hpc: [MEMORY] Alloc BS_V_right( 136.1110 [Mb]) TOTAL:  411.6520 [Mb] (traced)  63.61200 [Mb] (memstat)
 <03s> P1-c39.hpc: [MEMORY] Alloc BS_overlap( 136.1110 [Mb]) TOTAL:  547.7630 [Mb] (traced)  63.61200 [Mb] (memstat)
 <03s> P1-c39.hpc: BSK diagonalize |                                        | [000%] --(E) --(X)
The input file was uploaded as an attachment.

Would you please help me solve the problem? Thank you!

Best,
Jason
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Jason Han

Assistant Professor
Department of Physics
National University of Defense Technology
Hunan, China

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Daniele Varsano
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Re: Errors in BSE calculation at Diago Solver @q1

Post by Daniele Varsano » Mon Oct 11, 2021 10:08 am

Dear Jason,
can you please also attach your report file ?

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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jasonhan0710
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Re: Errors in BSE calculation at Diago Solver @q1

Post by jasonhan0710 » Mon Oct 11, 2021 3:19 pm

Dear Daniele,

Thanks for your reply. The report file and log file are as attached.

Best,
Jason
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Jason Han

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National University of Defense Technology
Hunan, China

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Daniele Varsano
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Re: Errors in BSE calculation at Diago Solver @q1

Post by Daniele Varsano » Mon Oct 11, 2021 3:29 pm

Dear Jason,
it seems to me there is something wrong in your setup.
You have 2Si atom in a FCC unit cell but yambo sees the system having 12 metallic bands:

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[X] Metallic Bands                                :   1  12
Something wrong in the QE calculations or in the yambo setup?

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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jasonhan0710
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Re: Errors in BSE calculation at Diago Solver @q1

Post by jasonhan0710 » Mon Oct 11, 2021 4:16 pm

Dear Daniele,

Thank you for your help. I set a wrong Bosonic temperature in the GW and BSE calculation. The Bosonic temperature should be 300 K rather than 300 eV, which leads to a metallic system. However, when I change the input parameter and recalculate the quasiparticle energy and optical properties, the error still happened.

Code: Select all

Intel MKL ERROR: Parameter 3 was incorrect on entry to CGEBAL
The new report file was attached.

Best,
Jason
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Jason Han

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Department of Physics
National University of Defense Technology
Hunan, China

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Daniele Varsano
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Re: Errors in BSE calculation at Diago Solver @q1

Post by Daniele Varsano » Mon Oct 11, 2021 4:31 pm

Quite strange,

can you try to not include the coupling terms in the BSE (which should not be relevant for silicon) and see if it works?

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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Re: Errors in BSE calculation at Diago Solver @q1

Post by jasonhan0710 » Mon Oct 11, 2021 5:02 pm

Dear Daniele,

I have changed the

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BSEmod= "resonant"               # [BSE] resonant/retarded/coupling
, it didn't report any error but it still stopped at the same place

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 [04] BSE solver(s) @q1
 ======================


  [04.01] Diago Solver @q1
  ========================
Best,
Jason
Jason Han

Assistant Professor
Department of Physics
National University of Defense Technology
Hunan, China

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Daniele Varsano
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Re: Errors in BSE calculation at Diago Solver @q1

Post by Daniele Varsano » Mon Oct 11, 2021 5:29 pm

Dear Jason,

1. any message in the log file?
2. Have you deleted previous ndb.BS* databases before running the BS in resonant mode?
3. Are you using yambo or yambo_ph executable?

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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Re: Errors in BSE calculation at Diago Solver @q1

Post by Davide Sangalli » Tue Oct 12, 2021 1:31 pm

Dear all,
it could also be a memory issue.

In case you do not need the BSE eigenvectors you can try the Haydock solver.
Otherwise, you can consider the iterative solvers based on the SLEPC library.
They both work in parallel, are more efficient and much better at distributing memory over MPI tasks.

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

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Re: Errors in BSE calculation at Diago Solver @q1

Post by jasonhan0710 » Thu Oct 14, 2021 8:57 am

Dear Daniele,

Thanks for your reply.

I have tried to use Haydock solver, however, it reports

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  [03.04] BSE solver(s) @q1
  =========================


  [WARNING]K with QP widths not supported in the Haydock solver
Is there and special requirement in the configuration process for yambo-5.0? Sometimes, the same case works well with yambo-4.5 but cannot get the correct results in yambo-5.0. For example, in 2D-hBN cases, in the GW process, yambo 4.5 gives the correct Eigen energy

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#
#
# GPL Version 4.5.3 Revision 9122. (Based on r.17117 h.03e635bbc)
#
#                  MPI+SLK+OpenMP Build
#                http://www.yambo-code.org
#
# GW [Newton Solver]
#
# == PPA-GN GW ==
#
# PPA imaginary pt   [ev]: 27.21138
# RIM G`s                : 111
# RIM random pts         : 1000000
# GW SC iterations       :0
# dS/dw steps            : 2
# dS/dw step         [ev]:  0.10000
# X G`s            [used]: 111
# X G`s            [disk]: 111
# X bands                :  1  20
# X poles           [o/o]: 100.0000
# X e/h E range      [ev]:-1.000000 -1.000000
# X xc-Kernel            : none
# X BZ energy Double Grid: no
# X BZ Double Grid points:0
# Sc/G bands             :  1  20
# Sc/G damping       [ev]:  0.10000
# Sc bands terminator    : no
# Sx RL components       :  4971
#
# QP @ K 1 - 70 : b 1 - 20
#
#    K-point      Band         Eo           E-Eo         Sc|Eo
#
     1.00000      1.00000    -17.66856     -1.39721      8.58841
    1.000000     2.000000    -5.272483    -1.490242     3.677860
    1.000000     3.000000    -1.339043    -0.622278     3.701504
    1.000000     4.000000    -1.339034    -0.622376     3.701499
    1.000000     5.000000     4.724442     0.864567    -1.377525
    1.000000     6.000000     5.651101     0.512426    -0.812870
    1.000000     7.000000     6.069533    -0.196305    -0.524733
    1.000000     8.000000     7.327153     0.281225    -0.666494
    1.000000     9.000000     7.845431     0.172939    -0.823885
    ...
    
However, in yambo-5.0, it gives 'NaN' in the output file

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#
#        Version 5.0.3 Revision 19584 Hash 1cce2ba63
#                         Branch is
#               MPI+OpenMP+SLK+HDF5_IO Build
#                 http://www.yambo-code.org
#
#
# GW solver                                       : Newton
# GW approximation                                : PPA
# PPA imaginary Energy                            :   27.2113800    [ev]
# RIM G`s                                         :  111
# RIM random pts                                  :  1000000
# GW SC iterations                                : 0
# dS/dw steps                                     :  2
# dS/dw step                                      :  0.100000001    [ev]
# X G`s                                           :  111 [used]
# X G`s                                           :  111 [disk]
# X bands                                         :   1  20
# X poles                                         :   100.000000    [o/o]
# X e/h E range                                   :  -1.00000000     -1.00000000    [ev]
# X xc-Kernel                                     : none
# X BZ energy Double Grid                         : no
# Sc/G bands                                      :   1  20
# Sc/G damping                                    :  0.100000001    [ev]
# Sc bands terminator                             : no
# Sx RL components                                :   4971
#
# QP @ state[ 1 ] K range                         :    1   70
# QP @ state[ 1 ] b range                         :   1  20
# GF energies kind                                : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
# GF WF`s kind                                    : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
# Xs energies kind                                : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
# Xs WF`s kind                                    : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
#
# Vxc  =Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
# Vnlxc=Hartree-Fock
#
#    K-point            Band               Eo [eV]            E-Eo [eV]          Sc|Eo [eV]
#
        1                  1                 -17.66856                   NaN                NaN
        1                  2                 -5.272483                   NaN                NaN
        1                  3                 -1.339043                   NaN                NaN
        1                   4                -1.339034                   NaN                NaN
        1                   5                 4.724442                   NaN                NaN
        1                   6                 5.651101                   NaN                NaN
        1                   7                 6.069533                   NaN                NaN
        1                   8                 7.327153                   NaN                NaN
        1                   9                 7.845431                   NaN                NaN
        1                  10                 9.999383                   NaN                NaN
        1                  11                 10.64105                   NaN                NaN
        1                  12                 11.70873                   NaN                NaN
        1                  13                 11.70874                   NaN                NaN
        1                  14                 12.78220                   NaN                NaN
        1                  15                 13.55611                   NaN                NaN
        1                  16                 15.08026                   NaN                NaN
        1                  17                 16.13510                   NaN                NaN
I don't know what's the difference between v4.5 and v5.0 rely on HPC environment? Could it be a reason why yambo_ph in v5.0 doesn't work well?

Best,
Jason
Jason Han

Assistant Professor
Department of Physics
National University of Defense Technology
Hunan, China

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