******************************************************************************************
                                Welcome to MULTIBINIT,                         
 a software platform designed for the construction and use of second-principles models
                   for lattice, spin and electron degrees of freedom.

.Version 10.5.8.9 of MULTIBINIT 
.(MPI version, prepared for a x86_64_linux_gnu15.2 computer) 

.Copyright (C) 1998-2026 ABINIT group . 
 MULTIBINIT comes with ABSOLUTELY NO WARRANTY.
 It is free software, and you are welcome to redistribute it
 under certain conditions (GNU General Public License,
 see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

 MULTIBINIT is a software project of the University of Liege
 (PHYTHEMA & NANOMAT groups), in collaboration with other partners.

-----------------------------------------------------------------------------------------

                          MULTIBINIT - LATTICE MODELS                   

 Project initiated and coordinated by Philippe GHOSEZ and his group at ULiege
   (Philippe.Ghosez@uliege.be).

 Main contributors: Alexandre MARTIN, Jordan BIEDER, Michael Marcus SCHMITT,
   Louis BASTOGNE, Xu HE, Alireza SASANI, Huazhang ZHANG, Subhadeep BANDYOPADHYAY,
   Philippe GHOSEZ.

 Technical support: Xu HE (X.He@uliege.be)

*****************************************************************************************



.Starting date : Thu  7 May 2026.
- ( at 16h28 )
  
- The starting date is more than 3 years after the initial release
- of this version of ABINIT, namely Jul 2022.
- This version of ABINIT is not supported anymore.
- Action: please, switch to a more recent version of ABINIT.
-  nproc =    1

================================================================================

 Read the information in the reference structure in 
-/home/hexu/projects/abibuildbot_dev/abibuildbot/docker-worker-ubuntu22-gcc-openmpi-openblas/state/docker_ubuntu22.04_gnu_openmpi_openblas/abinit_master/tests/v9/Input/BTO.DDB
 to initialize the multibinit input

================================================================================

 -outvars_multibinit: echo values of input variables ----------------------

 Flags : 
     ifcflag         1
   prt_model         4
     strcpli        -1
 Fit the coefficients :
         fit_coeff  1
 fit_generateCoeff  1
 fit_initializeDat  0
        fit_cutoff  8.00000000E+00
       fit_droprat  0.00000000E+00
        fit_option  0
         fit_iatom  -1
        fit_ncoeff  20
          fit_grid  1  1  1
         ts_option  0
    fit_rangePower  3  4
     fit_dispterms  1
    fit_anhaStrain  0
    fit_SPCoupling  0
      fit_SPC_maxS  1
     fit_max_nbody        999    999
 Interatomic Force Constants Inputs :
      dipdip         0
      ifcana         0
      ifcout   2000000
      natifc         5
       atifc         1   2   3   4   5
 Description of grid 1 :
        brav         1
       ngqpt         4         4         4
      nqshft         1
      q1shft
                     0.00000000E+00  0.00000000E+00  0.00000000E+00
 First list of wavevector (reduced coord.) :
       nph1l         1
       qph1l
                     0.00000000E+00  0.00000000E+00  0.00000000E+00    0.000E+00

================================================================================

 Read the DDB information of the reference system and perform some checks


  ==== Info on the Cryst% object ====
 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
 R(1)=  7.4964981  0.0000000  0.0000000  G(1)=  0.1333956  0.0000000  0.0000000
 R(2)=  0.0000000  7.4964981  0.0000000  G(2)=  0.0000000  0.1333956  0.0000000
 R(3)=  0.0000000  0.0000000  7.4964981  G(3)=  0.0000000  0.0000000  0.1333956
 Unit cell volume ucvol=  4.2128434E+02 bohr^3
 Angles (23,13,12)=  9.00000000E+01  9.00000000E+01  9.00000000E+01 degrees
 Time-reversal symmetry is present
 Reduced atomic positions [iatom, xred, symbol]:
    1)    0.0000000  0.0000000  0.0000000  Ba
    2)    0.5000000  0.5000000  0.5000000  Ti
    3)    0.5000000  0.5000000  0.0000000   O
    4)    0.0000000  0.5000000  0.5000000   O
    5)    0.5000000  0.0000000  0.5000000   O

 DDB file with 12 blocks has been read.

================================================================================

 Extraction of the energy of the structure (unit: Hartree)

 Energy  =       -1.380709112063E+02

================================================================================

 Dielectric Tensor and Effective Charges 


 anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
   and impose the ASR on the effective charges 

 The violation of the charge neutrality conditions
 by the effective charges is as follows :
    atom        electric field
 displacement     direction
       1               1        0.001506        0.000000
       1               2        0.000000        0.000000
       1               3        0.000000        0.000000
       2               1        0.000000        0.000000
       2               2        0.001506        0.000000
       2               3        0.000000        0.000000
       3               1        0.000000        0.000000
       3               2        0.000000        0.000000
       3               3        0.001506        0.000000

 Effective charge tensors after 
 imposition of the charge neutrality (if requested by user),
 and eventual restriction to some part :
   atom    displacement
         1         1    2.777682E+00    0.000000E+00    0.000000E+00
         1         2    0.000000E+00    2.777682E+00    0.000000E+00
         1         3    0.000000E+00    0.000000E+00    2.777682E+00
         2         1    7.310590E+00    0.000000E+00    0.000000E+00
         2         2    0.000000E+00    7.310590E+00    0.000000E+00
         2         3    0.000000E+00    0.000000E+00    7.310590E+00
         3         1   -2.156823E+00    0.000000E+00    0.000000E+00
         3         2    0.000000E+00   -2.156823E+00    0.000000E+00
         3         3    0.000000E+00    0.000000E+00   -5.774627E+00
         4         1   -5.774627E+00    0.000000E+00    0.000000E+00
         4         2    0.000000E+00   -2.156823E+00    0.000000E+00
         4         3    0.000000E+00    0.000000E+00   -2.156823E+00
         5         1   -2.156823E+00    0.000000E+00    0.000000E+00
         5         2    0.000000E+00   -5.774627E+00    0.000000E+00
         5         3    0.000000E+00    0.000000E+00   -2.156823E+00
 Now, the imaginary part of the dynamical matrix is zeroed

================================================================================

 Extraction of the stress tensor (unit: GPa) and forces (unit: Ha/bohr)

 Cartesian components of forces (hartree/bohr)

   1     0.00000000E+00  0.00000000E+00  0.00000000E+00
   2     0.00000000E+00  0.00000000E+00  0.00000000E+00
   3     0.00000000E+00  0.00000000E+00  0.00000000E+00
   4     0.00000000E+00  0.00000000E+00  0.00000000E+00
   5     0.00000000E+00  0.00000000E+00  0.00000000E+00

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  2.04190954E-07  sigma(3 2)=  0.00000000E+00
  sigma(2 2)=  2.04190954E-07  sigma(3 1)=  0.00000000E+00
  sigma(3 3)=  2.04190954E-07  sigma(2 1)=  0.00000000E+00


================================================================================

 Extraction of the clamped elastic tensor (unit:10^2GPa)

   3.2006248   1.1075698   1.1075697  -0.0000000   0.0000000  -0.0000000
   1.1075698   3.2006248   1.1075697  -0.0000000  -0.0000000  -0.0000000
   1.1075698   1.1075698   3.2006248  -0.0000000   0.0000000  -0.0000000
   0.0000000   0.0000000   0.0000000   1.2645120  -0.0000000  -0.0000000
  -0.0000000  -0.0000000   0.0000000  -0.0000000   1.2645120   0.0000000
  -0.0000000   0.0000000  -0.0000000  -0.0000000   0.0000000   1.2645120

================================================================================

 Calculation of acoustic sum rule


================================================================================

 Calculation of the interatomic forces from DDB

       Homogeneous q point set in the B.Z.
 Grid q points  :       64
  1)   0.00000000E+00  0.00000000E+00  0.00000000E+00
  2)   2.50000000E-01  0.00000000E+00  0.00000000E+00
  3)   5.00000000E-01  0.00000000E+00  0.00000000E+00
  4)  -2.50000000E-01  0.00000000E+00  0.00000000E+00
  5)   0.00000000E+00  2.50000000E-01  0.00000000E+00
  6)   2.50000000E-01  2.50000000E-01  0.00000000E+00
  7)   5.00000000E-01  2.50000000E-01  0.00000000E+00
  8)  -2.50000000E-01  2.50000000E-01  0.00000000E+00
  9)   0.00000000E+00  5.00000000E-01  0.00000000E+00
 10)   2.50000000E-01  5.00000000E-01  0.00000000E+00
 11)   5.00000000E-01  5.00000000E-01  0.00000000E+00
 12)  -2.50000000E-01  5.00000000E-01  0.00000000E+00
 13)   0.00000000E+00 -2.50000000E-01  0.00000000E+00
 14)   2.50000000E-01 -2.50000000E-01  0.00000000E+00
 15)   5.00000000E-01 -2.50000000E-01  0.00000000E+00
 16)  -2.50000000E-01 -2.50000000E-01  0.00000000E+00
 17)   0.00000000E+00  0.00000000E+00  2.50000000E-01
 18)   2.50000000E-01  0.00000000E+00  2.50000000E-01
 19)   5.00000000E-01  0.00000000E+00  2.50000000E-01
 20)  -2.50000000E-01  0.00000000E+00  2.50000000E-01
 21)   0.00000000E+00  2.50000000E-01  2.50000000E-01
 22)   2.50000000E-01  2.50000000E-01  2.50000000E-01
 23)   5.00000000E-01  2.50000000E-01  2.50000000E-01
 24)  -2.50000000E-01  2.50000000E-01  2.50000000E-01
 25)   0.00000000E+00  5.00000000E-01  2.50000000E-01
 26)   2.50000000E-01  5.00000000E-01  2.50000000E-01
 27)   5.00000000E-01  5.00000000E-01  2.50000000E-01
 28)  -2.50000000E-01  5.00000000E-01  2.50000000E-01
 29)   0.00000000E+00 -2.50000000E-01  2.50000000E-01
 30)   2.50000000E-01 -2.50000000E-01  2.50000000E-01
 31)   5.00000000E-01 -2.50000000E-01  2.50000000E-01
 32)  -2.50000000E-01 -2.50000000E-01  2.50000000E-01
 33)   0.00000000E+00  0.00000000E+00  5.00000000E-01
 34)   2.50000000E-01  0.00000000E+00  5.00000000E-01
 35)   5.00000000E-01  0.00000000E+00  5.00000000E-01
 36)  -2.50000000E-01  0.00000000E+00  5.00000000E-01
 37)   0.00000000E+00  2.50000000E-01  5.00000000E-01
 38)   2.50000000E-01  2.50000000E-01  5.00000000E-01
 39)   5.00000000E-01  2.50000000E-01  5.00000000E-01
 40)  -2.50000000E-01  2.50000000E-01  5.00000000E-01
 41)   0.00000000E+00  5.00000000E-01  5.00000000E-01
 42)   2.50000000E-01  5.00000000E-01  5.00000000E-01
 43)   5.00000000E-01  5.00000000E-01  5.00000000E-01
 44)  -2.50000000E-01  5.00000000E-01  5.00000000E-01
 45)   0.00000000E+00 -2.50000000E-01  5.00000000E-01
 46)   2.50000000E-01 -2.50000000E-01  5.00000000E-01
 47)   5.00000000E-01 -2.50000000E-01  5.00000000E-01
 48)  -2.50000000E-01 -2.50000000E-01  5.00000000E-01
 49)   0.00000000E+00  0.00000000E+00 -2.50000000E-01
 50)   2.50000000E-01  0.00000000E+00 -2.50000000E-01
 51)   5.00000000E-01  0.00000000E+00 -2.50000000E-01
 52)  -2.50000000E-01  0.00000000E+00 -2.50000000E-01
 53)   0.00000000E+00  2.50000000E-01 -2.50000000E-01
 54)   2.50000000E-01  2.50000000E-01 -2.50000000E-01
 55)   5.00000000E-01  2.50000000E-01 -2.50000000E-01
 56)  -2.50000000E-01  2.50000000E-01 -2.50000000E-01
 57)   0.00000000E+00  5.00000000E-01 -2.50000000E-01
 58)   2.50000000E-01  5.00000000E-01 -2.50000000E-01
 59)   5.00000000E-01  5.00000000E-01 -2.50000000E-01
 60)  -2.50000000E-01  5.00000000E-01 -2.50000000E-01
 61)   0.00000000E+00 -2.50000000E-01 -2.50000000E-01
 62)   2.50000000E-01 -2.50000000E-01 -2.50000000E-01
 63)   5.00000000E-01 -2.50000000E-01 -2.50000000E-01
 64)  -2.50000000E-01 -2.50000000E-01 -2.50000000E-01

 The interatomic forces have been obtained

================================================================================

 Calculation of dynamical matrix for each ph1l points

  Phonon at Gamma, with non-analyticity in the
  direction (cartesian coordinates)  0.00000  0.00000  0.00000
 Phonon energies in Hartree :
  -8.328592E-04 -8.328592E-04 -8.328592E-04  3.612356E-05  3.612356E-05
   3.612356E-05  7.896468E-04  7.896468E-04  7.896468E-04  1.286433E-03
   1.286433E-03  1.286433E-03  2.135229E-03  2.135229E-03  2.135229E-03
 Phonon frequencies in cm-1    :
- -1.827915E+02 -1.827915E+02 -1.827915E+02  7.928206E+00  7.928206E+00
-  7.928206E+00  1.733074E+02  1.733074E+02  1.733074E+02  2.823394E+02
-  2.823394E+02  2.823394E+02  4.686287E+02  4.686287E+02  4.686287E+02

================================================================================

 Calculation of the internal-strain  tensor

 Force-response internal strain tensor(Unit:Hartree/bohr)

 Atom dir   strainxx    strainyy    strainzz    strainyz    strainxz    strainxy
  1  x           NaN         NaN         NaN         NaN         NaN         NaN
  1  y           NaN         NaN         NaN         NaN         NaN         NaN
  1  z           NaN         NaN         NaN         NaN         NaN         NaN
  2  x           NaN         NaN         NaN         NaN         NaN         NaN
  2  y           NaN         NaN         NaN         NaN         NaN         NaN
  2  z           NaN         NaN         NaN         NaN         NaN         NaN
  3  x           NaN         NaN         NaN         NaN         NaN         NaN
  3  y           NaN         NaN         NaN         NaN         NaN         NaN
  3  z           NaN         NaN         NaN         NaN         NaN         NaN
  4  x           NaN         NaN         NaN         NaN         NaN         NaN
  4  y           NaN         NaN         NaN         NaN         NaN         NaN
  4  z           NaN         NaN         NaN         NaN         NaN         NaN
  5  x           NaN         NaN         NaN         NaN         NaN         NaN
  5  y           NaN         NaN         NaN         NaN         NaN         NaN
  5  z           NaN         NaN         NaN         NaN         NaN         NaN

  Acoustic sum rule violation met : the eigenvalues of accoustic mode
  are too large at Gamma point.
  Increase cutoff energy or k-points sampling.
  The three eigenvalues are:    1.107335E-04    3.729751E-05    1.107335E-04



 Bound for ifc SR:

 x=[ -2  2], y=[ -2  2] and z=[ -2  2]

================================================================================

 Impose acoustic sum rule on total ifc

================================================================================

================================================================================

 There is no file for the coefficients from polynomial fitting

================================================================================

-Reading the training-set file :
-/home/hexu/projects/atomchain_dev/pymultibinit/examples/BaTiO3_training/real_training_run/BaTiO3_multibinit_HIST.nc


--------------------------------------------------------------------------------

 Starting Fit process

--------------------------------------------------------------------------------

 The coefficients for the fit will be generated with all cross terms


--- !BUG
src_file: m_polynomial_coeff.F90
src_line: 2383
mpi_rank: 0
message: |
    The first components of the pairs in the coefficient are not equivalent.
...

  Action: contact ABINIT group (please attach the output of `abinit -b`)

