****************************************************************************************** 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 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 ================================================================================ ========================================================================================== Lattice dynamic steps: ========================================================================================== Iteration temperature(K) Ekin(Ha/uc) Epot(Ha/uc) ETOT(Ha/uc) 10 49.51386 1.17601E-03 2.74670E-05 1.20348E-03 20 46.25803 1.09868E-03 1.04806E-04 1.20349E-03 30 41.48657 9.85352E-04 2.18145E-04 1.20350E-03 40 36.00483 8.55155E-04 3.48355E-04 1.20351E-03 50 30.64132 7.27766E-04 4.75754E-04 1.20352E-03 60 26.05891 6.18928E-04 5.84598E-04 1.20353E-03 70 22.62830 5.37447E-04 6.66079E-04 1.20353E-03 80 20.39459 4.84394E-04 7.19129E-04 1.20352E-03 90 19.13688 4.54522E-04 7.48995E-04 1.20352E-03 100 18.49269 4.39222E-04 7.64290E-04 1.20351E-03 110 18.10103 4.29920E-04 7.73588E-04 1.20351E-03 120 17.71750 4.20810E-04 7.82697E-04 1.20351E-03 130 17.26884 4.10154E-04 7.93354E-04 1.20351E-03 140 16.83826 3.99928E-04 8.03583E-04 1.20351E-03 150 16.59700 3.94197E-04 8.09316E-04 1.20351E-03 160 16.71371 3.96969E-04 8.06546E-04 1.20351E-03 170 17.27686 4.10345E-04 7.93170E-04 1.20351E-03 180 18.25586 4.33597E-04 7.69915E-04 1.20351E-03 190 19.50981 4.63380E-04 7.40129E-04 1.20351E-03 200 20.83433 4.94839E-04 7.08667E-04 1.20351E-03 210 22.02482 5.23114E-04 6.80390E-04 1.20350E-03 220 22.93151 5.44649E-04 6.58854E-04 1.20350E-03 230 23.48892 5.57888E-04 6.45615E-04 1.20350E-03 240 23.71406 5.63235E-04 6.40269E-04 1.20350E-03 250 23.68118 5.62454E-04 6.41051E-04 1.20351E-03 260 23.48769 5.57859E-04 6.45648E-04 1.20351E-03 270 23.22699 5.51667E-04 6.51841E-04 1.20351E-03 280 22.97696 5.45728E-04 6.57781E-04 1.20351E-03 290 22.80383 5.41616E-04 6.61894E-04 1.20351E-03 300 22.77261 5.40875E-04 6.62636E-04 1.20351E-03 310 22.95257 5.45149E-04 6.58363E-04 1.20351E-03 320 23.40899 5.55989E-04 6.47523E-04 1.20351E-03 330 24.18047 5.74313E-04 6.29200E-04 1.20351E-03 340 25.24977 5.99710E-04 6.03801E-04 1.20351E-03 350 26.52181 6.29923E-04 5.73586E-04 1.20351E-03 360 27.82230 6.60811E-04 5.42695E-04 1.20351E-03 370 28.92419 6.86982E-04 5.16520E-04 1.20350E-03 380 29.59869 7.03002E-04 5.00497E-04 1.20350E-03 390 29.67755 7.04875E-04 4.98623E-04 1.20350E-03 400 29.10740 6.91333E-04 5.12166E-04 1.20350E-03 410 27.97749 6.64497E-04 5.39006E-04 1.20350E-03 420 26.50985 6.29639E-04 5.73869E-04 1.20351E-03 430 25.01226 5.94069E-04 6.09444E-04 1.20351E-03 440 23.80645 5.65430E-04 6.38087E-04 1.20352E-03 450 23.15176 5.49880E-04 6.53638E-04 1.20352E-03 460 23.18544 5.50680E-04 6.52838E-04 1.20352E-03 470 23.89580 5.67552E-04 6.35964E-04 1.20352E-03 480 25.13367 5.96953E-04 6.06560E-04 1.20351E-03 490 26.65646 6.33121E-04 5.70388E-04 1.20351E-03 500 28.19035 6.69552E-04 5.33952E-04 1.20350E-03 510 29.49249 7.00479E-04 5.03023E-04 1.20350E-03 520 30.39699 7.21962E-04 4.81539E-04 1.20350E-03 530 30.83561 7.32380E-04 4.71121E-04 1.20350E-03 540 30.83187 7.32291E-04 4.71211E-04 1.20350E-03 550 30.47526 7.23821E-04 4.79683E-04 1.20350E-03 560 29.88607 7.09827E-04 4.93679E-04 1.20351E-03 570 29.18190 6.93103E-04 5.10405E-04 1.20351E-03 580 28.45397 6.75813E-04 5.27695E-04 1.20351E-03 590 27.75655 6.59249E-04 5.44260E-04 1.20351E-03 600 27.10876 6.43863E-04 5.59646E-04 1.20351E-03 610 26.50446 6.29510E-04 5.73998E-04 1.20351E-03 620 25.92557 6.15761E-04 5.87747E-04 1.20351E-03 630 25.35425 6.02192E-04 6.01316E-04 1.20351E-03 640 24.78150 5.88588E-04 6.14920E-04 1.20351E-03 650 24.21108 5.75040E-04 6.28468E-04 1.20351E-03 660 23.65909 5.61930E-04 6.41579E-04 1.20351E-03 670 23.15013 5.49841E-04 6.53668E-04 1.20351E-03 680 22.71120 5.39416E-04 6.64093E-04 1.20351E-03 690 22.36472 5.31187E-04 6.72323E-04 1.20351E-03 700 22.12226 5.25428E-04 6.78081E-04 1.20351E-03 710 21.98059 5.22064E-04 6.81446E-04 1.20351E-03 720 21.92146 5.20659E-04 6.82850E-04 1.20351E-03 730 21.91577 5.20524E-04 6.82984E-04 1.20351E-03 740 21.93161 5.20900E-04 6.82608E-04 1.20351E-03 750 21.94388 5.21192E-04 6.82316E-04 1.20351E-03 760 21.94267 5.21163E-04 6.82345E-04 1.20351E-03 770 21.93722 5.21033E-04 6.82475E-04 1.20351E-03 780 21.95353 5.21421E-04 6.82088E-04 1.20351E-03 790 22.02578 5.23137E-04 6.80373E-04 1.20351E-03 800 22.18411 5.26897E-04 6.76612E-04 1.20351E-03 810 22.44290 5.33044E-04 6.70466E-04 1.20351E-03 820 22.79387 5.41380E-04 6.62129E-04 1.20351E-03 830 23.20716 5.51196E-04 6.52312E-04 1.20351E-03 840 23.64051 5.61488E-04 6.42019E-04 1.20351E-03 850 24.05394 5.71308E-04 6.32200E-04 1.20351E-03 860 24.42478 5.80116E-04 6.23392E-04 1.20351E-03 870 24.75756 5.88020E-04 6.15488E-04 1.20351E-03 880 25.08469 5.95789E-04 6.07719E-04 1.20351E-03 890 25.45682 6.04628E-04 5.98882E-04 1.20351E-03 900 25.92559 6.15762E-04 5.87748E-04 1.20351E-03 910 26.52420 6.29979E-04 5.73531E-04 1.20351E-03 920 27.25231 6.47273E-04 5.56237E-04 1.20351E-03 930 28.07059 6.66708E-04 5.36801E-04 1.20351E-03 940 28.90710 6.86576E-04 5.16931E-04 1.20351E-03 950 29.67387 7.04787E-04 4.98718E-04 1.20351E-03 960 30.28856 7.19387E-04 4.84118E-04 1.20350E-03 970 30.69434 7.29025E-04 4.74480E-04 1.20350E-03 980 30.87193 7.33243E-04 4.70262E-04 1.20350E-03 990 30.83998 7.32484E-04 4.71022E-04 1.20351E-03 1000 30.64423 7.27835E-04 4.75672E-04 1.20351E-03 ========================================================================================== ================================================================================ - - Proc. 0 individual time (sec): cpu= 0.9 wall= 0.9 ================================================================================ +Total cpu time 0.947 and wall time 0.950 sec multibinit : the run completed succesfully.