****************************************************************************************** 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 103 dyn_chks 0 temp 50.0 ntime 1000 nctime 10 ncell 6 6 6 dtion 10 latt_taut 8.00000E+01 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 49.35456 1.17223E-03 2.73451E-05 1.19957E-03 20 47.77484 1.13471E-03 1.05219E-04 1.23992E-03 30 46.38028 1.10158E-03 2.23808E-04 1.32539E-03 40 45.36984 1.07758E-03 3.69876E-04 1.44746E-03 50 44.83358 1.06485E-03 5.28461E-04 1.59331E-03 60 44.77537 1.06347E-03 6.85120E-04 1.74858E-03 70 45.10554 1.07131E-03 8.28753E-04 1.90006E-03 80 45.64873 1.08421E-03 9.54167E-04 2.03837E-03 90 46.19151 1.09710E-03 1.06295E-03 2.16005E-03 100 46.55893 1.10583E-03 1.16181E-03 2.26764E-03 110 46.67839 1.10866E-03 1.25894E-03 2.36760E-03 120 46.59531 1.10669E-03 1.36028E-03 2.46697E-03 130 46.44013 1.10300E-03 1.46714E-03 2.57014E-03 140 46.37053 1.10135E-03 1.57581E-03 2.67716E-03 150 46.51309 1.10474E-03 1.67890E-03 2.78364E-03 160 46.91894 1.11438E-03 1.76801E-03 2.88238E-03 170 47.54433 1.12923E-03 1.83669E-03 2.96592E-03 180 48.26637 1.14638E-03 1.88285E-03 3.02923E-03 190 48.93283 1.16221E-03 1.90927E-03 3.07148E-03 200 49.42346 1.17386E-03 1.92221E-03 3.09608E-03 210 49.69035 1.18020E-03 1.92888E-03 3.10908E-03 220 49.75956 1.18185E-03 1.93509E-03 3.11694E-03 230 49.70218 1.18048E-03 1.94415E-03 3.12463E-03 240 49.59639 1.17797E-03 1.95688E-03 3.13485E-03 250 49.49988 1.17568E-03 1.97252E-03 3.14820E-03 260 49.44109 1.17428E-03 1.98966E-03 3.16394E-03 270 49.42825 1.17398E-03 2.00685E-03 3.18082E-03 280 49.46802 1.17492E-03 2.02249E-03 3.19741E-03 290 49.58178 1.17762E-03 2.03429E-03 3.21191E-03 300 49.80933 1.18303E-03 2.03860E-03 3.22163E-03 310 50.19472 1.19218E-03 2.03039E-03 3.22258E-03 320 50.75814 1.20556E-03 2.00413E-03 3.20969E-03 330 51.46652 1.22239E-03 1.95560E-03 3.17798E-03 340 52.22084 1.24030E-03 1.88401E-03 3.12431E-03 350 52.87417 1.25582E-03 1.79338E-03 3.04920E-03 360 53.27746 1.26540E-03 1.69231E-03 2.95770E-03 370 53.33180 1.26669E-03 1.59206E-03 2.85875E-03 380 53.02137 1.25932E-03 1.50381E-03 2.76313E-03 390 52.41538 1.24492E-03 1.43601E-03 2.68093E-03 400 51.64505 1.22663E-03 1.39267E-03 2.61930E-03 410 50.87027 1.20823E-03 1.37278E-03 2.58100E-03 420 50.24715 1.19343E-03 1.37061E-03 2.56404E-03 430 49.90032 1.18519E-03 1.37695E-03 2.56213E-03 440 49.89925 1.18516E-03 1.38083E-03 2.56599E-03 450 50.23984 1.19325E-03 1.37195E-03 2.56521E-03 460 50.83882 1.20748E-03 1.34308E-03 2.55056E-03 470 51.55089 1.22439E-03 1.29182E-03 2.51621E-03 480 52.20964 1.24004E-03 1.22100E-03 2.46104E-03 490 52.67713 1.25114E-03 1.13745E-03 2.38859E-03 500 52.87925 1.25594E-03 1.04978E-03 2.30572E-03 510 52.81336 1.25438E-03 9.66128E-04 2.22050E-03 520 52.53186 1.24769E-03 8.92608E-04 2.14030E-03 530 52.11509 1.23779E-03 8.32678E-04 2.07047E-03 540 51.64616 1.22665E-03 7.87251E-04 2.01390E-03 550 51.19407 1.21592E-03 7.55265E-04 1.97118E-03 560 50.80558 1.20669E-03 7.34427E-04 1.94112E-03 570 50.50377 1.19952E-03 7.21936E-04 1.92146E-03 580 50.29072 1.19446E-03 7.15093E-04 1.90955E-03 590 50.15239 1.19118E-03 7.11753E-04 1.90293E-03 600 50.06453 1.18909E-03 7.10579E-04 1.89967E-03 610 49.99876 1.18753E-03 7.11122E-04 1.89865E-03 620 49.92805 1.18585E-03 7.13741E-04 1.89959E-03 630 49.83121 1.18355E-03 7.19387E-04 1.90293E-03 640 49.69585 1.18033E-03 7.29319E-04 1.90965E-03 650 49.51964 1.17615E-03 7.44793E-04 1.92094E-03 660 49.30967 1.17116E-03 7.66779E-04 1.93794E-03 670 49.08029 1.16571E-03 7.95761E-04 1.96147E-03 680 48.84978 1.16024E-03 8.31642E-04 1.99188E-03 690 48.63646 1.15517E-03 8.73772E-04 2.02894E-03 700 48.45525 1.15087E-03 9.21074E-04 2.07194E-03 710 48.31520 1.14754E-03 9.72242E-04 2.11978E-03 720 48.21888 1.14525E-03 1.02594E-03 2.17120E-03 730 48.16350 1.14394E-03 1.08097E-03 2.22491E-03 740 48.14338 1.14346E-03 1.13633E-03 2.27978E-03 750 48.15271 1.14368E-03 1.19117E-03 2.33485E-03 760 48.18720 1.14450E-03 1.24479E-03 2.38929E-03 770 48.24385 1.14585E-03 1.29656E-03 2.44241E-03 780 48.31886 1.14763E-03 1.34595E-03 2.49358E-03 790 48.40486 1.14967E-03 1.39269E-03 2.54236E-03 800 48.48922 1.15167E-03 1.43689E-03 2.58857E-03 810 48.55529 1.15324E-03 1.47923E-03 2.63247E-03 820 48.58702 1.15400E-03 1.52084E-03 2.67484E-03 830 48.57600 1.15373E-03 1.56310E-03 2.71683E-03 840 48.52841 1.15260E-03 1.60708E-03 2.75968E-03 850 48.46894 1.15119E-03 1.65299E-03 2.80418E-03 860 48.43963 1.15050E-03 1.69967E-03 2.85017E-03 870 48.49261 1.15175E-03 1.74430E-03 2.89606E-03 880 48.67754 1.15615E-03 1.78257E-03 2.93872E-03 890 49.02585 1.16442E-03 1.80933E-03 2.97374E-03 900 49.53622 1.17654E-03 1.81967E-03 2.99621E-03 910 50.16709 1.19152E-03 1.81025E-03 3.00177E-03 920 50.84203 1.20755E-03 1.78023E-03 2.98779E-03 930 51.46880 1.22244E-03 1.73174E-03 2.95418E-03 940 51.96567 1.23424E-03 1.66929E-03 2.90354E-03 950 52.28403 1.24180E-03 1.59865E-03 2.84046E-03 960 52.41821 1.24499E-03 1.52543E-03 2.77042E-03 970 52.40056 1.24457E-03 1.45398E-03 2.69855E-03 980 52.28614 1.24185E-03 1.38679E-03 2.62864E-03 990 52.13400 1.23824E-03 1.32453E-03 2.56278E-03 1000 51.99088 1.23484E-03 1.26655E-03 2.50139E-03 ========================================================================================== ================================================================================ - - Proc. 0 individual time (sec): cpu= 1.0 wall= 1.0 ================================================================================ +Total cpu time 0.964 and wall time 0.967 sec multibinit : the run completed succesfully.