****************************************************************************************** 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 9.11.2 of MULTIBINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 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 : Sat 15 Jul 2023. - ( at 12h09 ) - nproc = 1 ================================================================================ Read the information in the reference structure in -/home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t100_model.xml to initialize the multibinit input ================================================================================ -outvars_multibinit: echo values of input variables ---------------------- Flags : ifcflag 1 prt_model 4 strcpli -1 Bound the coefficients : bound_model 3 bound_penalty 1.0010E+00 bound_anhaStrain 0 bound_SPCoupling 1 bound_cutoff 0.00000000E+00 bound_cell 6 6 6 bound_maxCoeff 4 bound_temp 3.25000000E+02 bound_step 1000 bound_rangePower 6 6 Miscellaneous information : asr 2 Interatomic Force Constants Inputs : dipdip 1 dipdip_range 2 2 2 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 ================================================================================ -Opening the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t100_model.xml -Reading the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t100_model.xml with Fortran Bound for ifc SR: x=[ -1 1], y=[ -1 1] and z=[ -1 1] ================================================================================ Generation of new ifc dipdip is set to one, the dipole-dipole interation is recompute. Bound for ifc (LR): x=[ 0 1], y=[ 0 1] and z=[ 0 1] Computation of new dipole-dipole interaction. Impose acoustic sum rule on total ifc ================================================================================ This effective potential contains : - Reference energy: -147.9666496223 - Number of types of atoms: 3 - Number of atoms: 5 - Number of cells: 27 - Number of qpoints: 1 - Primitive vectors (unit:Bohr): 7.254508 0.000000 0.000000 0.000000 7.254508 0.000000 0.000000 0.000000 7.254508 - acell (unit:Bohr): 1.000000 1.000000 1.000000 - Dielectric tensor: 6.184102 -0.000000 -0.000000 -0.000000 6.184102 -0.000000 -0.000000 -0.000000 6.184102 - Elastic tensor (unit:10^2GPa): 3.665661 1.011173 1.011173 -0.000000 -0.000000 -0.000000 1.011173 3.665661 1.011173 0.000000 -0.000000 -0.000000 1.011173 1.011173 3.665661 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.985501 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.985501 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.985501 - Atoms 1 - atomic number: 20.0000 - atomic mass: 40.0780 - cartesian position: 0.000000 0.000000 0.000000 - Effective charges: 2.577800 0.000000 0.000000 0.000000 2.577800 0.000000 0.000000 0.000000 2.577800 - Atoms 2 - atomic number: 22.0000 - atomic mass: 47.8800 - cartesian position: 3.627254 3.627254 3.627254 - Effective charges: 7.212121 0.000000 0.000000 0.000000 7.212121 0.000000 0.000000 0.000000 7.212121 - Atoms 3 - atomic number: 8.0000 - atomic mass: 15.9994 - cartesian position: 3.627254 0.000000 3.627254 - Effective charges: -2.019588 0.000000 0.000000 0.000000 -5.750745 0.000000 0.000000 0.000000 -2.019588 - Atoms 4 - atomic number: 8.0000 - atomic mass: 15.9994 - cartesian position: 0.000000 3.627254 3.627254 - Effective charges: -5.750745 0.000000 0.000000 0.000000 -2.019588 0.000000 0.000000 0.000000 -2.019588 - Atoms 5 - atomic number: 8.0000 - atomic mass: 15.9994 - cartesian position: 3.627254 3.627254 0.000000 - Effective charges: -2.019588 0.000000 0.000000 0.000000 -2.019588 0.000000 0.000000 0.000000 -5.750745 Read the coefficients of the polynomial fit from XML and perform some checks -Opening the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t100_model.xml -Reading the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t100_model.xml with Fortran ================================================================================ There is no file for the coefficients from polynomial fitting ================================================================================ -Reading the training-set file : -/home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t98.nc ================================================================================ Bound Process 3: Generate equivalent high order terms -Start Bound optimization of Anharmonic Potential Mean Standard Deviation values of the effective-potential with respect to the training-set before attempted bounding (meV^2/atm): Energy : 1.6607959288282055E+00 Goal function values of the effective.potential with respect to the test-set (eV^2/A^2): Forces+Stresses : 5.0192388371823864E-03 Forces : 2.6864342826158011E-03 Stresses : 2.3328045545665853E-03 ________________________________________________________________________________ Check term ( 1/ 1): (Ti_y-O1_y)^2(Ti_y-O1_y[1 1 0])^1(eta_1)^1 - Term has strain compenent -> Filter Displacement ==> high order term: (Ti_y-O1_y)^6 created ==> Optimizing coefficient ==> high order term: (Ti_y-O1_y[1 1 0])^6 created ==> Optimizing coefficient ==> high order term: (Ti_y-O1_y)^4(Ti_y-O1_y[1 1 0])^2 created ==> Optimizing coefficient ==> high order term: (Ti_y-O1_y)^2(Ti_y-O1_y[1 1 0])^4 created ==> Optimizing coefficient ==> high order term: (Ti_y-O1_y)^2(Ti_y-O1_y[1 1 0])^2(eta_1)^2 created ==> Optimizing coefficient ________________________________________________________________________________ Chreate high order strain terms ==> high order term: (eta_1)^6 created ==> Optimizing coefficient ==> high order term: (eta_1)^4(eta_2)^2 created ==> Optimizing coefficient ==> high order term: (eta_1)^4(eta_4)^2 created ==> Optimizing coefficient ==> high order term: (eta_1)^4(eta_5)^2 created ==> Optimizing coefficient ==> high order term: (eta_1)^2(eta_2)^2(eta_3)^2 created ==> Optimizing coefficient ==> high order term: (eta_1)^2(eta_2)^2(eta_4)^2 created ==> Optimizing coefficient ==> high order term: (eta_1)^2(eta_2)^2(eta_6)^2 created ==> Optimizing coefficient ==> high order term: (eta_1)^2(eta_4)^4 created ==> Optimizing coefficient ==> high order term: (eta_1)^2(eta_4)^2(eta_5)^2 created ==> Optimizing coefficient ==> high order term: (eta_1)^2(eta_5)^4 created ==> Optimizing coefficient ==> high order term: (eta_1)^2(eta_5)^2(eta_6)^2 created ==> Optimizing coefficient ==> high order term: (eta_4)^6 created ==> Optimizing coefficient ==> high order term: (eta_4)^4(eta_5)^2 created ==> Optimizing coefficient ==> high order term: (eta_4)^2(eta_5)^2(eta_6)^2 created ==> Optimizing coefficient ________________________________________________________________________________ Finished creating high-order terms Mean Standard Deviation values of the effective-potential with respect to the training-set after attempted bounding (meV^2/atm): Energy : 1.5849084287400022E+00 Goal function values of the effective.potential with respect to the test-set (eV^2/A^2): Forces+Stresses : 4.9060620460565484E-03 Forces : 2.5867061335463270E-03 Stresses : 2.3193559125102210E-03 ================================================================================ Generation of the xml file for the fitted polynomial in t100_coeffs.xml ================================================================================ - - Proc. 0 individual time (sec): cpu= 6.3 wall= 6.3 ================================================================================ +Total cpu time 6.276 and wall time 6.293 sec multibinit : the run completed succesfully.