******************************************************************************************
                                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 10.6.5 of MULTIBINIT 
.(MPI version, prepared for a x86_64_linux_gnu11.4 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 : Tue  5 May 2026.
- ( at 14h34 )
  
- 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/atomchain_dev/atomchain/.tmp/batio3_ddb_example/BaTiO3_stress.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  0
        fit_ncoeff  3
          fit_grid  1  1  1
         ts_option  0
    fit_rangePower  3  3
     fit_dispterms  1
    fit_anhaStrain  0
    fit_SPCoupling  0
      fit_SPC_maxS  1
     fit_max_nbody        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         2         2         2
      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)=  7.5589045  0.0000000  0.0000000  G(1)=  0.1322943  0.0000000  0.0000000
 R(2)=  0.0000000  7.5589045  0.0000000  G(2)=  0.0000000  0.1322943  0.0000000
 R(3)=  0.0000000  0.0000000  7.5589045  G(3)=  0.0000000  0.0000000  0.1322943
 Unit cell volume ucvol=  4.3189341E+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)    0.5000000  0.0000000  0.5000000   O
    5)    0.0000000  0.5000000  0.5000000   O

 DDB file with 8 blocks has been read.

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

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

 Energy  =        0.000000000000E+00

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

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

 --- !WARNING:
     The stress tensor of the reference structure is not specify
     The stress tensor will be set to zero
 ---

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

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

   3.1057486   1.0996354   1.0995097  -0.0000941  -0.0000576  -0.0000953
   1.0995585   3.1058061   1.0994685  -0.0002172   0.0000000  -0.0000964
   1.0995260   1.0995854   3.1057268  -0.0001535  -0.0000975  -0.0000387
   0.0000011  -0.0000031  -0.0000112   1.2969223  -0.0000034  -0.0000147
  -0.0000001  -0.0000037  -0.0000031   0.0000090   1.2969304  -0.0000042
   0.0000026   0.0000004  -0.0000015  -0.0000116  -0.0000041   1.2969299

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

 Calculation of acoustic sum rule


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

 Calculation of the interatomic forces from DDB

       Homogeneous q point set in the B.Z.
 Grid q points  :        8
  1)   0.00000000E+00  0.00000000E+00  0.00000000E+00
  2)   5.00000000E-01  0.00000000E+00  0.00000000E+00
  3)   0.00000000E+00  5.00000000E-01  0.00000000E+00
  4)   5.00000000E-01  5.00000000E-01  0.00000000E+00
  5)   0.00000000E+00  0.00000000E+00  5.00000000E-01
  6)   5.00000000E-01  0.00000000E+00  5.00000000E-01
  7)   0.00000000E+00  5.00000000E-01  5.00000000E-01
  8)   5.00000000E-01  5.00000000E-01  5.00000000E-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 :
  -1.233241E-04 -1.233241E-04 -1.233241E-04  6.929033E-08  6.932331E-08
   6.942216E-08  1.064940E-04  1.064940E-04  1.064940E-04  1.748843E-04
   1.748843E-04  1.748843E-04  2.831074E-04  2.831074E-04  2.831074E-04
 Phonon frequencies in cm-1    :
- -2.706651E+01 -2.706651E+01 -2.706651E+01  1.520747E-02  1.521471E-02
-  1.523640E-02  2.337274E+01  2.337274E+01  2.337274E+01  3.838266E+01
-  3.838266E+01  3.838266E+01  6.213488E+01  6.213488E+01  6.213488E+01

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

 Calculation of the internal-strain  tensor

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

 Atom dir   strainxx    strainyy    strainzz    strainyz    strainxz    strainxy
  1  x    -0.0000000   0.0000000  -0.0000000  -0.0000000   0.0018466   0.0000000
  1  y    -0.0000000  -0.0000000   0.0000000  -0.0208072  -0.0000000  -0.0000000
  1  z    -0.0031178  -0.0201413  -0.0216673  -0.0001884  -0.0002354   0.0000574
  2  x    -0.0000000  -0.0000000   0.0000000   0.0000000  -0.0165718  -0.0000000
  2  y    -0.0000000  -0.0000000   0.0000000  -0.0012372  -0.0000000  -0.0000000
  2  z     0.0274134  -0.0010551   0.0117768   0.0002634   0.0001962  -0.0001148
  3  x    -0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0135972   0.0000000
  3  y     0.0000000   0.0000000  -0.0000000   0.0028167   0.0000000  -0.0000000
  3  z    -0.0191345   0.0069407  -0.0083072  -0.0001970  -0.0002592   0.0000670
  4  x     0.0000000   0.0000000  -0.0000000  -0.0000000   0.0028544   0.0000000
  4  y    -0.0000000  -0.0000000  -0.0000000   0.0043173  -0.0000000   0.0000000
  4  z     0.0018171   0.0017807  -0.0028727   0.0001405   0.0001675  -0.0000266
  5  x     0.0000000   0.0000000   0.0000000  -0.0000000   0.0254680  -0.0000000
  5  y    -0.0000000   0.0000000   0.0000000   0.0149103   0.0000000   0.0000000
  5  z    -0.0069782   0.0124750   0.0210705  -0.0000185   0.0001309   0.0000170



 Bound for ifc SR:

 x=[ -1  1], y=[ -1  1] and z=[ -1  1]

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

 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 Iterations  
  -----------------------  
  Select in total fit_ncoeff =   3 coefficients
  In   1 iterations
  Over   3 irreducible atoms
  Selecting   1 coefficients per atom in each iteration


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

 Start Iteration (  1/  1)


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

 Starting Fit process

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

 The coefficients for the fit around atom  1: Ba, will be generated

 1731 coefficients generated 


 Goal function values at the begining of the fit process (eV^2/A^2):
   Energy          :   1.1167251691923661E-05
   Forces+Stresses :   4.3543288375312106E-04
   Forces          :   4.3307308336016243E-04
   Stresses        :   2.3598003929586685E-06

 N   Selecting          MSDE              MSDFS              MSDF              MSDS
    Coefficient      (eV^2/A^2)        (eV^2/A^2)        (eV^2/A^2)        (eV^2/A^2)
 1     93          9.9090282913E-06  4.0874919922E-04  4.0641310889E-04  2.3360903229E-06

 Fitted coefficients at the end of the fit process:
 93 =>   1.3839609631E-02 (Ba_x-O1_x)^1(Ba_y-O3_y)^1(Ba_y-O2_y[-1 0 -1])^1

 Goal function values at the end of the fit process (eV^2/A^2):
   Energy          :   9.9090282912713078E-06
   Forces+Stresses :   4.0874919921750314E-04
   Forces          :   4.0641310889457679E-04
   Stresses        :   2.3360903229263527E-06


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

 Starting Fit process

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

 The coefficients present in the effective potential will be used for the fit

 The coefficients for the fit around atom  2: Ti, will be generated

 738 coefficients generated 


 Goal function values at the begining of the fit process (eV^2/A^2):
   Energy          :   1.1167251691923661E-05
   Forces+Stresses :   4.3543288375312106E-04
   Forces          :   4.3307308336016243E-04
   Stresses        :   2.3598003929586685E-06

 N   Selecting          MSDE              MSDFS              MSDF              MSDS
    Coefficient      (eV^2/A^2)        (eV^2/A^2)        (eV^2/A^2)        (eV^2/A^2)
 2     194         8.7531709337E-06  3.8359391626E-04  3.8133390104E-04  2.2600152140E-06

 Fitted coefficients at the end of the fit process:
 1 =>   1.3362022720E-02 (Ba_x-O1_x)^1(Ba_y-O3_y)^1(Ba_y-O2_y[-1 0 -1])^1
 194 =>   1.5125743823E-02 (Ti_x-O1_x)^1(Ti_x-Ba_x[1 1 1])^1(Ti_z-Ba_z[0 1 1])^1

 Goal function values at the end of the fit process (eV^2/A^2):
   Energy          :   8.7531709337023959E-06
   Forces+Stresses :   3.8359391625745521E-04
   Forces          :   3.8133390104349478E-04
   Stresses        :   2.2600152139604125E-06


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

 Starting Fit process

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

 The coefficients present in the effective potential will be used for the fit

 The coefficients for the fit around atom  3: O1, will be generated

 1387 coefficients generated 


 Goal function values at the begining of the fit process (eV^2/A^2):
   Energy          :   1.1167251691923661E-05
   Forces+Stresses :   4.3543288375312106E-04
   Forces          :   4.3307308336016243E-04
   Stresses        :   2.3598003929586685E-06

 N   Selecting          MSDE              MSDFS              MSDF              MSDS
    Coefficient      (eV^2/A^2)        (eV^2/A^2)        (eV^2/A^2)        (eV^2/A^2)
 3     1110        7.9638624890E-06  3.5864341631E-04  3.5643401623E-04  2.2094000807E-06

 Fitted coefficients at the end of the fit process:
 1 =>   1.2479737321E-02 (Ba_x-O1_x)^1(Ba_y-O3_y)^1(Ba_y-O2_y[-1 0 -1])^1
 2 =>   1.4884841414E-02 (Ti_x-O1_x)^1(Ti_x-Ba_x[1 1 1])^1(Ti_z-Ba_z[0 1 1])^1
 1110 =>  -2.6374205008E-02 (O1_x-O2_x)^1(O1_y-O2_y[0 1 0])^1(O1_x-O1_x[0 1 0])^1

 Goal function values at the end of the fit process (eV^2/A^2):
   Energy          :   7.9638624889528007E-06
   Forces+Stresses :   3.5864341631098364E-04
   Forces          :   3.5643401623024234E-04
   Stresses        :   2.2094000807412867E-06


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

 Generation of the xml file for the fitted polynomial in BaTiO3_fit_coeffs.xml

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

-
- Proc.   0 individual time (sec): cpu=          8.3  wall=          8.3

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

+Total cpu time      8.259  and wall time      8.261 sec

 multibinit : the run completed successfully.
