****************************************************************************************** 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 1010 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 2.64562E-01 -7.45706E-06 5.43207E-01 - 20 2.78679E-01 2.64780E-01 -1.38242E-04 5.43321E-01 - 30 2.78719E-01 2.65143E-01 -3.88105E-04 5.43474E-01 - 40 2.78764E-01 2.65610E-01 -7.50512E-04 5.43624E-01 - 50 2.78807E-01 2.66138E-01 -1.21440E-03 5.43731E-01 - 60 2.78837E-01 2.66693E-01 -1.76269E-03 5.43767E-01 - 70 2.78848E-01 2.67254E-01 -2.37255E-03 5.43729E-01 - 80 2.78835E-01 2.67816E-01 -3.01760E-03 5.43633E-01 - 90 2.78797E-01 2.68387E-01 -3.67166E-03 5.43513E-01 - 100 2.78736E-01 2.68982E-01 -4.31286E-03 5.43405E-01 - 110 2.78655E-01 2.69614E-01 -4.92689E-03 5.43341E-01 - 120 2.78555E-01 2.70291E-01 -5.50820E-03 5.43337E-01 - 130 2.78439E-01 2.71010E-01 -6.05891E-03 5.43390E-01 - 140 2.78308E-01 2.71759E-01 -6.58570E-03 5.43481E-01 - 150 2.78159E-01 2.72518E-01 -7.09573E-03 5.43582E-01 - 160 2.77992E-01 2.73265E-01 -7.59306E-03 5.43664E-01 - 170 2.77803E-01 2.73982E-01 -8.07658E-03 5.43708E-01 - 180 2.77589E-01 2.74657E-01 -8.54017E-03 5.43706E-01 - 190 2.77351E-01 2.75287E-01 -8.97489E-03 5.43664E-01 - 200 2.77091E-01 2.75878E-01 -9.37231E-03 5.43597E-01 - 210 2.76812E-01 2.76441E-01 -9.72779E-03 5.43525E-01 - 220 2.76519E-01 2.76988E-01 -1.00424E-02 5.43465E-01 - 230 2.76220E-01 2.77531E-01 -1.03230E-02 5.43428E-01 - 240 2.75920E-01 2.78077E-01 -1.05803E-02 5.43417E-01 - 250 2.75625E-01 2.78630E-01 -1.08253E-02 5.43429E-01 - 260 2.75337E-01 2.79186E-01 -1.10663E-02 5.43456E-01 - 270 2.75055E-01 2.79741E-01 -1.13059E-02 5.43490E-01 - 280 2.74780E-01 2.80286E-01 -1.15409E-02 5.43524E-01 - 290 2.74505E-01 2.80811E-01 -1.17629E-02 5.43554E-01 - 300 2.74228E-01 2.81308E-01 -1.19609E-02 5.43575E-01 - 310 2.73943E-01 2.81767E-01 -1.21250E-02 5.43585E-01 - 320 2.73648E-01 2.82184E-01 -1.22482E-02 5.43584E-01 - 330 2.73342E-01 2.82557E-01 -1.23284E-02 5.43570E-01 - 340 2.73025E-01 2.82887E-01 -1.23686E-02 5.43543E-01 - 350 2.72703E-01 2.83181E-01 -1.23756E-02 5.43508E-01 - 360 2.72378E-01 2.83449E-01 -1.23583E-02 5.43469E-01 - 370 2.72057E-01 2.83705E-01 -1.23261E-02 5.43436E-01 - 380 2.71744E-01 2.83962E-01 -1.22876E-02 5.43419E-01 - 390 2.71444E-01 2.84229E-01 -1.22498E-02 5.43423E-01 - 400 2.71156E-01 2.84513E-01 -1.22183E-02 5.43451E-01 - 410 2.70883E-01 2.84813E-01 -1.21972E-02 5.43498E-01 - 420 2.70621E-01 2.85123E-01 -1.21890E-02 5.43555E-01 - 430 2.70368E-01 2.85432E-01 -1.21941E-02 5.43606E-01 - 440 2.70121E-01 2.85730E-01 -1.22111E-02 5.43640E-01 - 450 2.69876E-01 2.86007E-01 -1.22358E-02 5.43647E-01 - 460 2.69630E-01 2.86257E-01 -1.22620E-02 5.43625E-01 - 470 2.69381E-01 2.86482E-01 -1.22823E-02 5.43580E-01 - 480 2.69128E-01 2.86686E-01 -1.22893E-02 5.43524E-01 - 490 2.68870E-01 2.86879E-01 -1.22773E-02 5.43472E-01 - 500 2.68610E-01 2.87073E-01 -1.22439E-02 5.43439E-01 - 510 2.68347E-01 2.87275E-01 -1.21908E-02 5.43432E-01 - 520 2.68084E-01 2.87492E-01 -1.21235E-02 5.43452E-01 - 530 2.67819E-01 2.87723E-01 -1.20511E-02 5.43492E-01 - 540 2.67555E-01 2.87968E-01 -1.19838E-02 5.43540E-01 - 550 2.67292E-01 2.88221E-01 -1.19315E-02 5.43582E-01 - 560 2.67030E-01 2.88478E-01 -1.19012E-02 5.43607E-01 - 570 2.66769E-01 2.88735E-01 -1.18959E-02 5.43608E-01 - 580 2.66509E-01 2.88991E-01 -1.19140E-02 5.43586E-01 - 590 2.66248E-01 2.89250E-01 -1.19499E-02 5.43548E-01 - 600 2.65987E-01 2.89513E-01 -1.19956E-02 5.43505E-01 - 610 2.65724E-01 2.89787E-01 -1.20428E-02 5.43468E-01 - 620 2.65458E-01 2.90075E-01 -1.20858E-02 5.43447E-01 - 630 2.65189E-01 2.90379E-01 -1.21224E-02 5.43445E-01 - 640 2.64916E-01 2.90701E-01 -1.21555E-02 5.43462E-01 - 650 2.64642E-01 2.91041E-01 -1.21924E-02 5.43490E-01 - 660 2.64366E-01 2.91398E-01 -1.22431E-02 5.43521E-01 - 670 2.64092E-01 2.91771E-01 -1.23183E-02 5.43545E-01 - 680 2.63823E-01 2.92160E-01 -1.24268E-02 5.43556E-01 - 690 2.63559E-01 2.92566E-01 -1.25730E-02 5.43552E-01 - 700 2.63302E-01 2.92988E-01 -1.27560E-02 5.43534E-01 - 710 2.63052E-01 2.93425E-01 -1.29688E-02 5.43508E-01 - 720 2.62806E-01 2.93875E-01 -1.31992E-02 5.43483E-01 - 730 2.62563E-01 2.94334E-01 -1.34315E-02 5.43465E-01 - 740 2.62317E-01 2.94794E-01 -1.36488E-02 5.43462E-01 - 750 2.62064E-01 2.95245E-01 -1.38353E-02 5.43474E-01 - 760 2.61801E-01 2.95677E-01 -1.39788E-02 5.43499E-01 - 770 2.61525E-01 2.96079E-01 -1.40722E-02 5.43531E-01 - 780 2.61233E-01 2.96445E-01 -1.41142E-02 5.43563E-01 - 790 2.60927E-01 2.96769E-01 -1.41093E-02 5.43587E-01 - 800 2.60610E-01 2.97053E-01 -1.40666E-02 5.43596E-01 - 810 2.60285E-01 2.97302E-01 -1.39978E-02 5.43590E-01 - 820 2.59959E-01 2.97526E-01 -1.39153E-02 5.43569E-01 - 830 2.59634E-01 2.97736E-01 -1.38296E-02 5.43540E-01 - 840 2.59316E-01 2.97943E-01 -1.37480E-02 5.43511E-01 - 850 2.59005E-01 2.98156E-01 -1.36735E-02 5.43488E-01 - 860 2.58702E-01 2.98381E-01 -1.36049E-02 5.43478E-01 - 870 2.58403E-01 2.98618E-01 -1.35381E-02 5.43483E-01 - 880 2.58105E-01 2.98863E-01 -1.34675E-02 5.43500E-01 - 890 2.57804E-01 2.99109E-01 -1.33883E-02 5.43525E-01 - 900 2.57499E-01 2.99349E-01 -1.32980E-02 5.43550E-01 - 910 2.57187E-01 2.99576E-01 -1.31970E-02 5.43566E-01 - 920 2.56871E-01 2.99787E-01 -1.30890E-02 5.43568E-01 - 930 2.56552E-01 2.99981E-01 -1.29797E-02 5.43554E-01 - 940 2.56237E-01 3.00163E-01 -1.28754E-02 5.43525E-01 - 950 2.55929E-01 3.00340E-01 -1.27812E-02 5.43488E-01 - 960 2.55633E-01 3.00519E-01 -1.26998E-02 5.43452E-01 - 970 2.55349E-01 3.00708E-01 -1.26304E-02 5.43426E-01 - 980 2.55076E-01 3.00910E-01 -1.25691E-02 5.43417E-01 - 990 2.54812E-01 3.01125E-01 -1.25102E-02 5.43426E-01 - 1000 2.54551E-01 3.01349E-01 -1.24474E-02 5.43452E-01 ================================================================================ Energy contributions Lattice contributions Lattice kinetic energy 1.70849E-01 Lattice_harmonic_potential 1.30523E-01 Spin contributions SpinPotential 2.54524E-01 Spin-lattice coupling contributions SLCPotential_Tijuv 1.45524E-04 SLCPotential_Oiju -1.25862E-02 Total energy 5.43456E-01 ================================================================================ ================================================================================ - - Proc. 0 individual time (sec): cpu= 25.0 wall= 25.1 ================================================================================ +Total cpu time 25.033 and wall time 25.106 sec multibinit : the run completed succesfully.