****************************************************************************************** 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 12h07 ) - nproc = 1 ================================================================================ Read the information in the reference structure in -/home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t14_sys.xml to initialize the multibinit input ================================================================================ -outvars_multibinit: echo values of input variables ---------------------- Flags : ifcflag 1 prt_model 1 strcpli -1 Fit the coefficients : fit_coeff 1 fit_generateCoeff 0 fit_initializeDat 0 fit_cutoff 0.00000000E+00 fit_option 0 fit_iatom -1 fit_ncoeff 0 fit_grid 1 1 1 ts_option 0 fit_rangePower 3 4 fit_dispterms 1 fit_anhaStrain 0 fit_SPCoupling 1 fit_SPC_maxS 1 fit_nfixcoeff -1 fit_fixcoeff Bound the coefficients : bound_model 2 bound_penalty 1.0010E+00 bound_anhaStrain 0 bound_SPCoupling 1 bound_cutoff 3.80000000E+00 bound_cell 2 2 2 bound_maxCoeff 5 bound_temp 1.00000000E+02 bound_step 100 bound_rangePower 4 4 Miscellaneous information : asr 2 Interatomic Force Constants Inputs : dipdip 1 dipdip_range 2 2 2 dipdip_prt 1 ifcana 0 ifcout 2000000 natifc 5 atifc 1 2 3 4 5 Description of grid 1 : brav 1 ngqpt 1 1 1 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/t14_sys.xml -Reading the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t14_sys.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: -173.5221724034 - Number of types of atoms: 3 - Number of atoms: 5 - Number of cells: 21 - Number of qpoints: 1 - Primitive vectors (unit:Bohr): 7.426520 0.000000 0.000000 0.000000 7.426520 0.000000 0.000000 0.000000 7.426520 - acell (unit:Bohr): 1.000000 1.000000 1.000000 - Dielectric tensor: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 - Elastic tensor (unit:10^2GPa): 3.128144 1.018257 1.018257 0.000000 0.000000 0.000000 1.018253 3.128149 1.018253 0.000000 0.000000 -0.000000 1.018255 1.018255 3.128127 -0.000000 -0.000000 -0.000000 -0.000000 -0.000001 -0.000001 0.654090 0.000000 0.000000 -0.000003 -0.000000 -0.000003 0.000000 0.654092 0.000000 -0.000001 -0.000001 0.000000 0.000000 0.000000 0.654094 - Atoms 1 - atomic number: 38.0000 - atomic mass: 87.6200 - cartesian position: 0.000000 0.000000 0.000000 - Effective charges: 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - Atoms 2 - atomic number: 44.0000 - atomic mass: 101.0700 - cartesian position: 3.713260 3.713260 3.713260 - Effective charges: 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - Atoms 3 - atomic number: 8.0000 - atomic mass: 15.9994 - cartesian position: 0.000000 3.713260 3.713260 - Effective charges: 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - Atoms 4 - atomic number: 8.0000 - atomic mass: 15.9994 - cartesian position: 3.713260 0.000000 3.713260 - Effective charges: 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - Atoms 5 - atomic number: 8.0000 - atomic mass: 15.9994 - cartesian position: 3.713260 3.713260 0.000000 - Effective charges: 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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/t14_coeffs.xml -Reading the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t14_coeffs.xml with Fortran ================================================================================ -Reading the training-set file : -/home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t13_HIST -------------------------------------------------------------------------------- Starting Fit process -------------------------------------------------------------------------------- The coefficients present in the effective potential will be used for the fit Goal function values at the begining of the fit process (eV^2/A^2): Energy : 4.0372993354979415E-05 Forces+Stresses : 7.4805078532501814E-03 Forces : 7.3678370383271821E-03 Stresses : 1.1267081492299897E-04 Fitted coefficients at the end of the fit process: 1 => 1.8804979988E+00 (Ru_x-O1_x)^2(Ru_y-O1_y)^2 2 => 1.2571058361E-01 (Sr_x-Ru_x)^4 3 => -5.8288686787E-01 (Sr_x-O1_x)^1(Sr_y-O1_y)^1(Ru_x-O1_x)^1(Ru_y-O1_y)^1 4 => 9.0098977360E-02 (Ru_x-O1_x)^1(Ru_y-O1_y)^1(O1_x-O2_x)^1 Goal function values at the end of the fit process (eV^2/A^2): Energy : 1.0210073957240287E-05 Forces+Stresses : 3.7452864192510367E-03 Forces : 3.6335882956341518E-03 Stresses : 1.1169812361688501E-04 ================================================================================ -------------------------------------------------------------------------------- Try to bound the model Check if the model is bounded or not -------------------------------------------------------------------------------- Starting Fit process -------------------------------------------------------------------------------- The coefficients present in the effective potential will be used for the fit The coefficients for the fit will be generated with all cross terms 24 coefficients generated Goal function values at the begining of the fit process (eV^2/A^2): Energy : 4.0372993354979415E-05 Forces+Stresses : 7.4805078532501814E-03 Forces : 7.3678370383271821E-03 Stresses : 1.1267081492299897E-04 N Selecting MSDE MSDFS MSDF MSDS Coefficient (eV^2/A^2) (eV^2/A^2) (eV^2/A^2) (eV^2/A^2) 5 11 9.6072849941E-06 3.6416712986E-03 3.5303057436E-03 1.1136555505E-04 6 17 9.1879261780E-06 3.5929004910E-03 3.4816692874E-03 1.1123120360E-04 7 5 9.1290434980E-06 3.5577615711E-03 3.4465623010E-03 1.1119927009E-04 8 9 9.0013112809E-06 3.5356309365E-03 3.4244687198E-03 1.1116221664E-04 9 7 9.1101053964E-06 3.5323284841E-03 3.4210929202E-03 1.1123556387E-04 Fitted coefficients at the end of the fit process: 1 => 3.8766092615E-01 (Ru_x-O1_x)^2(Ru_y-O1_y)^2 2 => 1.1157004714E-01 (Sr_x-Ru_x)^4 3 => -5.6628813865E-01 (Sr_x-O1_x)^1(Sr_y-O1_y)^1(Ru_x-O1_x)^1(Ru_y-O1_y)^1 4 => 9.7543240007E-02 (Ru_x-O1_x)^1(Ru_y-O1_y)^1(O1_x-O2_x)^1 11 => 4.3893496395E-01 (Ru_x-O1_x)^2(Ru_z-O2_z)^2 17 => 2.6352442458E-01 (Ru_y-O1_y)^2(Ru_y-O1_y[1 0 0])^2 5 => 3.6463978937E-01 (Ru_x-O1_x)^4 9 => 5.5327006352E-01 (Ru_x-O1_x)^2(Ru_y-O1_y[1 0 0])^2 7 => 2.7138606070E-01 (Ru_x-O1_x)^2(Ru_y-O2_y)^2 Goal function values at the end of the fit process (eV^2/A^2): Energy : 9.1101053963971872E-06 Forces+Stresses : 3.5323284840908910E-03 Forces : 3.4210929202228456E-03 Stresses : 1.1123556386804521E-04 -- Try to bound the model with 1 additional term -------------------------------------------------------------------------------- Starting Fit process -------------------------------------------------------------------------------- The coefficients present in the effective potential will be used for the fit Goal function values at the begining of the fit process (eV^2/A^2): Energy : 4.0372993354979415E-05 Forces+Stresses : 7.4805078532501814E-03 Forces : 7.3678370383271821E-03 Stresses : 1.1267081492299897E-04 Fitted coefficients at the end of the fit process: 1 => 1.2589473518E+00 (Ru_x-O1_x)^2(Ru_y-O1_y)^2 2 => 1.1744344330E-01 (Sr_x-Ru_x)^4 3 => -5.7643371584E-01 (Sr_x-O1_x)^1(Sr_y-O1_y)^1(Ru_x-O1_x)^1(Ru_y-O1_y)^1 4 => 9.4801612866E-02 (Ru_x-O1_x)^1(Ru_y-O1_y)^1(O1_x-O2_x)^1 5 => 5.4402555202E-01 (Ru_x-O1_x)^2(Ru_z-O2_z)^2 Goal function values at the end of the fit process (eV^2/A^2): Energy : 9.6072849940996948E-06 Forces+Stresses : 3.6416712986404804E-03 Forces : 3.5303057435901557E-03 Stresses : 1.1136555505032465E-04 -- Try to bound the model with 2 additional terms -------------------------------------------------------------------------------- Starting Fit process -------------------------------------------------------------------------------- The coefficients present in the effective potential will be used for the fit Goal function values at the begining of the fit process (eV^2/A^2): Energy : 4.0372993354979415E-05 Forces+Stresses : 7.4805078532501814E-03 Forces : 7.3678370383271821E-03 Stresses : 1.1267081492299897E-04 Fitted coefficients at the end of the fit process: 1 => 1.0665314859E+00 (Ru_x-O1_x)^2(Ru_y-O1_y)^2 2 => 1.1164742746E-01 (Sr_x-Ru_x)^4 3 => -5.7816043745E-01 (Sr_x-O1_x)^1(Sr_y-O1_y)^1(Ru_x-O1_x)^1(Ru_y-O1_y)^1 4 => 9.5330615719E-02 (Ru_x-O1_x)^1(Ru_y-O1_y)^1(O1_x-O2_x)^1 5 => 5.5062032290E-01 (Ru_x-O1_x)^2(Ru_z-O2_z)^2 6 => 2.8795706433E-01 (Ru_y-O1_y)^2(Ru_y-O1_y[1 0 0])^2 Goal function values at the end of the fit process (eV^2/A^2): Energy : 9.1879261779598079E-06 Forces+Stresses : 3.5929004910050448E-03 Forces : 3.4816692874060830E-03 Stresses : 1.1123120359896168E-04 -- Try to bound the model with 3 additional terms -------------------------------------------------------------------------------- Starting Fit process -------------------------------------------------------------------------------- The coefficients present in the effective potential will be used for the fit Goal function values at the begining of the fit process (eV^2/A^2): Energy : 4.0372993354979415E-05 Forces+Stresses : 7.4805078532501814E-03 Forces : 7.3678370383271821E-03 Stresses : 1.1267081492299897E-04 Fitted coefficients at the end of the fit process: 1 => 8.4333173033E-01 (Ru_x-O1_x)^2(Ru_y-O1_y)^2 2 => 1.1075435573E-01 (Sr_x-Ru_x)^4 3 => -5.7059561377E-01 (Sr_x-O1_x)^1(Sr_y-O1_y)^1(Ru_x-O1_x)^1(Ru_y-O1_y)^1 4 => 1.0160847113E-01 (Ru_x-O1_x)^1(Ru_y-O1_y)^1(O1_x-O2_x)^1 5 => 5.5039829489E-01 (Ru_x-O1_x)^2(Ru_z-O2_z)^2 6 => 2.5157928666E-01 (Ru_y-O1_y)^2(Ru_y-O1_y[1 0 0])^2 7 => 4.8135036855E-01 (Ru_x-O1_x)^4 Goal function values at the end of the fit process (eV^2/A^2): Energy : 9.1290434979724107E-06 Forces+Stresses : 3.5577615710666497E-03 Forces : 3.4465623009808642E-03 Stresses : 1.1119927008578584E-04 -- Try to bound the model with 4 additional terms -------------------------------------------------------------------------------- Starting Fit process -------------------------------------------------------------------------------- The coefficients present in the effective potential will be used for the fit Goal function values at the begining of the fit process (eV^2/A^2): Energy : 4.0372993354979415E-05 Forces+Stresses : 7.4805078532501814E-03 Forces : 7.3678370383271821E-03 Stresses : 1.1267081492299897E-04 Fitted coefficients at the end of the fit process: 1 => 4.1110637035E-01 (Ru_x-O1_x)^2(Ru_y-O1_y)^2 2 => 1.1093013393E-01 (Sr_x-Ru_x)^4 3 => -5.6619766106E-01 (Sr_x-O1_x)^1(Sr_y-O1_y)^1(Ru_x-O1_x)^1(Ru_y-O1_y)^1 4 => 9.9098753898E-02 (Ru_x-O1_x)^1(Ru_y-O1_y)^1(O1_x-O2_x)^1 5 => 4.9314749883E-01 (Ru_x-O1_x)^2(Ru_z-O2_z)^2 6 => 2.3262271543E-01 (Ru_y-O1_y)^2(Ru_y-O1_y[1 0 0])^2 7 => 4.4075725457E-01 (Ru_x-O1_x)^4 8 => 6.0261279142E-01 (Ru_x-O1_x)^2(Ru_y-O1_y[1 0 0])^2 Goal function values at the end of the fit process (eV^2/A^2): Energy : 9.0013112808715714E-06 Forces+Stresses : 3.5356309364737381E-03 Forces : 3.4244687198325876E-03 Stresses : 1.1116221664115090E-04 -- Try to bound the model with 5 additional terms -------------------------------------------------------------------------------- Starting Fit process -------------------------------------------------------------------------------- The coefficients present in the effective potential will be used for the fit Goal function values at the begining of the fit process (eV^2/A^2): Energy : 4.0372993354979415E-05 Forces+Stresses : 7.4805078532501814E-03 Forces : 7.3678370383271821E-03 Stresses : 1.1267081492299897E-04 Fitted coefficients at the end of the fit process: 1 => 3.8766092615E-01 (Ru_x-O1_x)^2(Ru_y-O1_y)^2 2 => 1.1157004714E-01 (Sr_x-Ru_x)^4 3 => -5.6628813865E-01 (Sr_x-O1_x)^1(Sr_y-O1_y)^1(Ru_x-O1_x)^1(Ru_y-O1_y)^1 4 => 9.7543240007E-02 (Ru_x-O1_x)^1(Ru_y-O1_y)^1(O1_x-O2_x)^1 5 => 4.3893496395E-01 (Ru_x-O1_x)^2(Ru_z-O2_z)^2 6 => 2.6352442458E-01 (Ru_y-O1_y)^2(Ru_y-O1_y[1 0 0])^2 7 => 3.6463978937E-01 (Ru_x-O1_x)^4 8 => 5.5327006352E-01 (Ru_x-O1_x)^2(Ru_y-O1_y[1 0 0])^2 9 => 2.7138606070E-01 (Ru_x-O1_x)^2(Ru_y-O2_y)^2 Goal function values at the end of the fit process (eV^2/A^2): Energy : 9.1101053963971872E-06 Forces+Stresses : 3.5323284840908910E-03 Forces : 3.4210929202228456E-03 Stresses : 1.1123556386804521E-04 => The model cannot be bounded Fitted coefficients at the end of the fit bound process: 1 => 1.8804979988E+00 (Ru_x-O1_x)^2(Ru_y-O1_y)^2 2 => 1.2571058361E-01 (Sr_x-Ru_x)^4 3 => -5.8288686787E-01 (Sr_x-O1_x)^1(Sr_y-O1_y)^1(Ru_x-O1_x)^1(Ru_y-O1_y)^1 4 => 9.0098977360E-02 (Ru_x-O1_x)^1(Ru_y-O1_y)^1(O1_x-O2_x)^1 ================================================================================ ================================================================================ Generation of the xml file for the model in t15_model.xml ================================================================================ - - Proc. 0 individual time (sec): cpu= 2.7 wall= 2.7 ================================================================================ +Total cpu time 2.695 and wall time 2.702 sec multibinit : the run completed succesfully.