****************************************************************************************** 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). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . MULTIBINIT is a software project of the University of Liege (PHYTHEMA & NANOMAT groups), in collaboration with other partners. ***************************************************************************************** .Starting date : Sat 15 Jul 2023. - ( at 12h11 ) - nproc = 1 ================================================================================ ================================================================================ -outvars_multibinit: echo values of input variables ---------------------- Flags : ifcflag 1 strcpli -1 Molecular Dynamics : dynamics 101 dyn_chks 0 temp 50.0 ntime 1000 nctime 10 ncell 6 6 6 dtion 10 Spin Dynamics : spin_calc_thermo_obs 1 spin_dynamics 2 spin_temperature 50.00000 spin_damping 0.00000 spin_ntime_pre 0 spin_ntime 1000 ncell 6 6 6 spin_dt 2.41888E-16 second spin_mag_field 0.00000E+00 0.00000E+00 0.00000E+00 Tesla spin_sia_add 0 spin_sia_k1amp 0.00000E+00 spin_sia_k1dir 0.00000E+00 0.00000E+00 1.00000E+00 spin_projection_qpoint 5.00000E-01 5.00000E-01 5.00000E-01 spin_init_state 1 spin_var_temperature 0 spin_temperature_start 0.00000 spin_temperature_end 0.00000 spin_temperature_nstep 1 spin_write_traj 1 spin-lattice coupling 0010 Miscellaneous information : asr 2 Interatomic Force Constants Inputs : dipdip 1 dipdip_range 6 6 6 ifcana 0 ifcout 2000000 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 ================================================================================ ================================================================================ reading spin terms. ================================================================================ - Reading spin-lattice coupling terms from /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v9/Input/t83.nc Initial spins set to random values. ================================================================================ Coupled spin-lattice ================================================================================ Iteration E_spin(Ha) E_latt(Ha) E_slc(Ha) E_tot(Ha) -------------------------------------------------------------------------------- Measurement run: - 10 2.78652E-01 2.64542E-01 -2.80016E-05 5.43166E-01 - 20 2.78679E-01 2.64704E-01 -2.14496E-04 5.43168E-01 - 30 2.78719E-01 2.64992E-01 -5.39247E-04 5.43171E-01 - 40 2.78765E-01 2.65384E-01 -9.74563E-04 5.43174E-01 - 50 2.78807E-01 2.65859E-01 -1.48950E-03 5.43177E-01 - 60 2.78837E-01 2.66395E-01 -2.05427E-03 5.43178E-01 - 70 2.78849E-01 2.66973E-01 -2.64406E-03 5.43178E-01 - 80 2.78837E-01 2.67581E-01 -3.24129E-03 5.43177E-01 - 90 2.78800E-01 2.68211E-01 -3.83624E-03 5.43175E-01 - 100 2.78740E-01 2.68860E-01 -4.42576E-03 5.43173E-01 - 110 2.78658E-01 2.69524E-01 -5.01076E-03 5.43172E-01 - 120 2.78559E-01 2.70206E-01 -5.59319E-03 5.43172E-01 - 130 2.78445E-01 2.70901E-01 -6.17329E-03 5.43172E-01 - 140 2.78314E-01 2.71607E-01 -6.74778E-03 5.43173E-01 - 150 2.78167E-01 2.72317E-01 -7.30952E-03 5.43174E-01 - 160 2.78000E-01 2.73023E-01 -7.84846E-03 5.43175E-01 - 170 2.77812E-01 2.73717E-01 -8.35360E-03 5.43175E-01 - 180 2.77599E-01 2.74391E-01 -8.81548E-03 5.43175E-01 - 190 2.77363E-01 2.75040E-01 -9.22838E-03 5.43174E-01 - 200 2.77103E-01 2.75662E-01 -9.59179E-03 5.43173E-01 - 210 2.76825E-01 2.76258E-01 -9.91071E-03 5.43173E-01 - 220 2.76534E-01 2.76833E-01 -1.01947E-02 5.43172E-01 - 230 2.76235E-01 2.77393E-01 -1.04560E-02 5.43172E-01 - 240 2.75936E-01 2.77942E-01 -1.07068E-02 5.43172E-01 - 250 2.75642E-01 2.78487E-01 -1.09565E-02 5.43172E-01 - 260 2.75354E-01 2.79028E-01 -1.12100E-02 5.43173E-01 - 270 2.75074E-01 2.79564E-01 -1.14660E-02 5.43173E-01 - 280 2.74800E-01 2.80091E-01 -1.17177E-02 5.43173E-01 - 290 2.74526E-01 2.80602E-01 -1.19543E-02 5.43173E-01 - 300 2.74249E-01 2.81088E-01 -1.21630E-02 5.43174E-01 - 310 2.73964E-01 2.81542E-01 -1.23321E-02 5.43174E-01 - 320 2.73669E-01 2.81960E-01 -1.24537E-02 5.43175E-01 - 330 2.73361E-01 2.82338E-01 -1.25251E-02 5.43175E-01 - 340 2.73044E-01 2.82680E-01 -1.25499E-02 5.43175E-01 - 350 2.72721E-01 2.82990E-01 -1.25369E-02 5.43174E-01 - 360 2.72396E-01 2.83276E-01 -1.24990E-02 5.43173E-01 - 370 2.72075E-01 2.83548E-01 -1.24501E-02 5.43172E-01 - 380 2.71763E-01 2.83813E-01 -1.24037E-02 5.43172E-01 - 390 2.71463E-01 2.84079E-01 -1.23698E-02 5.43171E-01 - 400 2.71176E-01 2.84350E-01 -1.23543E-02 5.43171E-01 - 410 2.70903E-01 2.84628E-01 -1.23584E-02 5.43172E-01 - 420 2.70641E-01 2.84911E-01 -1.23788E-02 5.43173E-01 - 430 2.70387E-01 2.85196E-01 -1.24092E-02 5.43174E-01 - 440 2.70139E-01 2.85479E-01 -1.24417E-02 5.43175E-01 - 450 2.69892E-01 2.85753E-01 -1.24682E-02 5.43176E-01 - 460 2.69644E-01 2.86015E-01 -1.24822E-02 5.43176E-01 - 470 2.69393E-01 2.86262E-01 -1.24797E-02 5.43176E-01 - 480 2.69139E-01 2.86496E-01 -1.24594E-02 5.43175E-01 - 490 2.68881E-01 2.86716E-01 -1.24231E-02 5.43174E-01 - 500 2.68621E-01 2.86927E-01 -1.23744E-02 5.43173E-01 - 510 2.68358E-01 2.87133E-01 -1.23186E-02 5.43172E-01 - 520 2.68095E-01 2.87339E-01 -1.22614E-02 5.43172E-01 - 530 2.67831E-01 2.87550E-01 -1.22083E-02 5.43172E-01 - 540 2.67567E-01 2.87769E-01 -1.21640E-02 5.43172E-01 - 550 2.67304E-01 2.88000E-01 -1.21316E-02 5.43173E-01 - 560 2.67043E-01 2.88244E-01 -1.21129E-02 5.43173E-01 - 570 2.66782E-01 2.88500E-01 -1.21080E-02 5.43174E-01 - 580 2.66521E-01 2.88769E-01 -1.21158E-02 5.43174E-01 - 590 2.66261E-01 2.89047E-01 -1.21338E-02 5.43174E-01 - 600 2.66000E-01 2.89334E-01 -1.21591E-02 5.43174E-01 - 610 2.65736E-01 2.89627E-01 -1.21890E-02 5.43174E-01 - 620 2.65470E-01 2.89926E-01 -1.22217E-02 5.43174E-01 - 630 2.65200E-01 2.90231E-01 -1.22573E-02 5.43174E-01 - 640 2.64927E-01 2.90545E-01 -1.22978E-02 5.43174E-01 - 650 2.64652E-01 2.90869E-01 -1.23473E-02 5.43174E-01 - 660 2.64376E-01 2.91209E-01 -1.24117E-02 5.43174E-01 - 670 2.64102E-01 2.91569E-01 -1.24975E-02 5.43174E-01 - 680 2.63832E-01 2.91952E-01 -1.26109E-02 5.43174E-01 - 690 2.63568E-01 2.92361E-01 -1.27555E-02 5.43174E-01 - 700 2.63312E-01 2.92794E-01 -1.29317E-02 5.43174E-01 - 710 2.63062E-01 2.93248E-01 -1.31355E-02 5.43174E-01 - 720 2.62817E-01 2.93715E-01 -1.33580E-02 5.43174E-01 - 730 2.62574E-01 2.94187E-01 -1.35865E-02 5.43175E-01 - 740 2.62329E-01 2.94651E-01 -1.38056E-02 5.43175E-01 - 750 2.62077E-01 2.95098E-01 -1.39998E-02 5.43175E-01 - 760 2.61813E-01 2.95516E-01 -1.41551E-02 5.43175E-01 - 770 2.61536E-01 2.95900E-01 -1.42617E-02 5.43175E-01 - 780 2.61244E-01 2.96246E-01 -1.43153E-02 5.43175E-01 - 790 2.60938E-01 2.96555E-01 -1.43176E-02 5.43175E-01 - 800 2.60620E-01 2.96830E-01 -1.42760E-02 5.43174E-01 - 810 2.60296E-01 2.97080E-01 -1.42019E-02 5.43174E-01 - 820 2.59970E-01 2.97313E-01 -1.41088E-02 5.43174E-01 - 830 2.59647E-01 2.97537E-01 -1.40098E-02 5.43174E-01 - 840 2.59330E-01 2.97760E-01 -1.39152E-02 5.43174E-01 - 850 2.59020E-01 2.97985E-01 -1.38312E-02 5.43174E-01 - 860 2.58717E-01 2.98215E-01 -1.37588E-02 5.43174E-01 - 870 2.58419E-01 2.98450E-01 -1.36948E-02 5.43174E-01 - 880 2.58122E-01 2.98686E-01 -1.36329E-02 5.43174E-01 - 890 2.57821E-01 2.98919E-01 -1.35663E-02 5.43174E-01 - 900 2.57516E-01 2.99147E-01 -1.34890E-02 5.43174E-01 - 910 2.57206E-01 2.99367E-01 -1.33982E-02 5.43174E-01 - 920 2.56890E-01 2.99578E-01 -1.32948E-02 5.43174E-01 - 930 2.56574E-01 2.99783E-01 -1.31832E-02 5.43174E-01 - 940 2.56261E-01 2.99983E-01 -1.30701E-02 5.43173E-01 - 950 2.55955E-01 3.00181E-01 -1.29628E-02 5.43173E-01 - 960 2.55660E-01 3.00380E-01 -1.28672E-02 5.43173E-01 - 970 2.55377E-01 3.00582E-01 -1.27860E-02 5.43173E-01 - 980 2.55105E-01 3.00786E-01 -1.27183E-02 5.43173E-01 - 990 2.54841E-01 3.00991E-01 -1.26595E-02 5.43173E-01 - 1000 2.54579E-01 3.01197E-01 -1.26029E-02 5.43173E-01 ================================================================================ Energy contributions Lattice contributions Lattice kinetic energy 1.69885E-01 Lattice_harmonic_potential 1.31332E-01 Spin contributions SpinPotential 2.54553E-01 Spin-lattice coupling contributions SLCPotential_Oiju -1.25971E-02 Total energy 5.43173E-01 ================================================================================ ================================================================================ - - Proc. 0 individual time (sec): cpu= 22.8 wall= 22.8 ================================================================================ +Total cpu time 22.750 and wall time 22.816 sec multibinit : the run completed succesfully.