****************************************************************************************** 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 2 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 2 fit_fixcoeff 1 2 fit_nimposecoe 1 fit_imposecoef 4 Miscellaneous information : asr 2 Interatomic Force Constants Inputs : dipdip 1 dipdip_range 1 1 1 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 0], y=[ 0 0] and z=[ 0 0] 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 N Selecting MSDE MSDFS MSDF MSDS Coefficient (eV^2/A^2) (eV^2/A^2) (eV^2/A^2) (eV^2/A^2) 3 3 9.8269214433E-06 3.9567592281E-03 3.8455245457E-03 1.1123468238E-04 Fitted coefficients at the end of the fit process: 1 => 1.9349535870E+00 (Ru_x-O1_x)^2(Ru_y-O1_y)^2 2 => 1.3342181626E-01 (Sr_x-Ru_x)^4 3 => -5.2764593172E-01 (Sr_x-O1_x)^1(Sr_y-O1_y)^1(Ru_x-O1_x)^1(Ru_y-O1_y)^1 Goal function values at the end of the fit process (eV^2/A^2): Energy : 9.8269214433002730E-06 Forces+Stresses : 3.9567592281207105E-03 Forces : 3.8455245457369664E-03 Stresses : 1.1123468238374463E-04 ================================================================================ Generation of the xml file for the model in t14_model.xml ================================================================================ - - Proc. 0 individual time (sec): cpu= 0.6 wall= 0.6 ================================================================================ +Total cpu time 0.627 and wall time 0.629 sec multibinit : the run completed succesfully.