element(s): ['Al', 'Mg'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1791', '6.0469718', '0.12467986', '0.29233007', '0.95680761'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Mg'] representative atom coordinates = [[0. 0. 0.24967986] [0. 0. 0.41733007] [0. 0. 0.08180761]] spacegroup = 141 cell = [[4.1791, 0, 0], [0, 4.1791, 0], [0, 0, 25.2709]] ========================================= Step Time Energy fmax BFGS: 0 17:58:45 -65.278012 0.6531 BFGS: 1 17:58:45 -65.359577 0.6503 BFGS: 2 17:58:45 -65.640819 0.6381 BFGS: 3 17:58:45 -65.745050 0.6281 BFGS: 4 17:58:45 -65.767603 0.6170 BFGS: 5 17:58:45 -65.801515 0.5904 BFGS: 6 17:58:45 -65.838611 0.5598 BFGS: 7 17:58:45 -65.878328 0.5275 BFGS: 8 17:58:45 -65.918619 0.4949 BFGS: 9 17:58:45 -65.957528 0.4629 BFGS: 10 17:58:45 -65.993681 0.4326 BFGS: 11 17:58:45 -66.026493 0.4048 BFGS: 12 17:58:45 -66.056162 0.3804 BFGS: 13 17:58:45 -66.083594 0.3599 BFGS: 14 17:58:45 -66.110160 0.3432 BFGS: 15 17:58:45 -66.136968 0.3270 BFGS: 16 17:58:45 -66.163860 0.3109 BFGS: 17 17:58:45 -66.190641 0.2943 BFGS: 18 17:58:45 -66.216924 0.2794 BFGS: 19 17:58:46 -66.242301 0.3196 BFGS: 20 17:58:46 -66.266352 0.3496 BFGS: 21 17:58:46 -66.288701 0.3692 BFGS: 22 17:58:46 -66.309054 0.3791 BFGS: 23 17:58:46 -66.327240 0.3810 BFGS: 24 17:58:46 -66.343240 0.3772 BFGS: 25 17:58:46 -66.357253 0.3753 BFGS: 26 17:58:46 -66.369855 0.3966 BFGS: 27 17:58:46 -66.382381 0.4137 BFGS: 28 17:58:46 -66.393416 0.4149 BFGS: 29 17:58:46 -66.410133 0.3991 BFGS: 30 17:58:46 -66.424994 0.3957 BFGS: 31 17:58:46 -66.440538 0.3963 BFGS: 32 17:58:46 -66.461436 0.3706 BFGS: 33 17:58:46 -66.479082 0.3385 BFGS: 34 17:58:46 -66.493958 0.3189 BFGS: 35 17:58:46 -66.508076 0.3202 BFGS: 36 17:58:46 -66.522043 0.3214 BFGS: 37 17:58:46 -66.536145 0.3217 BFGS: 38 17:58:46 -66.550541 0.3210 BFGS: 39 17:58:46 -66.565316 0.3191 BFGS: 40 17:58:46 -66.580519 0.3161 BFGS: 41 17:58:46 -66.596175 0.3119 BFGS: 42 17:58:46 -66.612295 0.3065 BFGS: 43 17:58:47 -66.628875 0.2999 BFGS: 44 17:58:47 -66.645896 0.2922 BFGS: 45 17:58:47 -66.663322 0.2834 BFGS: 46 17:58:47 -66.681091 0.2735 BFGS: 47 17:58:47 -66.699114 0.2626 BFGS: 48 17:58:47 -66.717269 0.2506 BFGS: 49 17:58:47 -66.735398 0.2375 BFGS: 50 17:58:47 -66.753305 0.2232 BFGS: 51 17:58:47 -66.770757 0.2077 BFGS: 52 17:58:47 -66.787487 0.1904 BFGS: 53 17:58:47 -66.803192 0.1710 BFGS: 54 17:58:47 -66.817384 0.1489 BFGS: 55 17:58:47 -66.828652 0.1254 BFGS: 56 17:58:47 -66.837105 0.1003 BFGS: 57 17:58:47 -66.842982 0.1026 BFGS: 58 17:58:47 -66.846655 0.1016 BFGS: 59 17:58:47 -66.848470 0.0951 BFGS: 60 17:58:47 -66.850078 0.0844 BFGS: 61 17:58:47 -66.851273 0.0888 BFGS: 62 17:58:47 -66.851644 0.0948 BFGS: 63 17:58:47 -66.851735 0.0946 BFGS: 64 17:58:47 -66.851776 0.0937 BFGS: 65 17:58:47 -66.851786 0.0935 BFGS: 66 17:58:48 -66.851829 0.0924 BFGS: 67 17:58:48 -66.851883 0.0915 BFGS: 68 17:58:48 -66.852082 0.0888 BFGS: 69 17:58:48 -66.852527 0.0838 BFGS: 70 17:58:48 -66.853645 0.0730 BFGS: 71 17:58:48 -66.855953 0.0611 BFGS: 72 17:58:48 -66.859430 0.0530 BFGS: 73 17:58:48 -66.863026 0.0278 BFGS: 74 17:58:48 -66.864278 0.0075 BFGS: 75 17:58:48 -66.864451 0.0027 BFGS: 76 17:58:48 -66.864459 0.0003 BFGS: 77 17:58:48 -66.864459 0.0000 BFGS: 78 17:58:48 -66.864459 0.0000 BFGS: 79 17:58:48 -66.864459 0.0000 BFGS: 80 17:58:48 -66.864459 0.0000 BFGS: 81 17:58:48 -66.864459 0.0000 Minimization converged after 81 steps. Maximum force component: 3.1233082156432314e-09 eV/Angstrom Maximum stress component: 8.620994248276746e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[0.00000000e+00 3.56079117e-32 2.50961576e-01] [5.00000000e-01 5.00000000e-01 7.50961576e-01] [1.67738728e-34 5.00000000e-01 5.00961576e-01] [5.00000000e-01 2.25516774e-31 9.61575928e-04] [5.00000000e-01 1.24627691e-31 4.99038424e-01] [6.20264242e-34 5.00000000e-01 9.99038424e-01] [5.00000000e-01 5.00000000e-01 2.49038424e-01] [1.99179084e-32 7.12158234e-32 7.49038424e-01] [0.00000000e+00 1.12758387e-31 4.29036427e-01] [5.00000000e-01 5.00000000e-01 9.29036427e-01] [3.57393327e-32 5.00000000e-01 6.79036427e-01] [5.00000000e-01 0.00000000e+00 1.79036427e-01] [5.00000000e-01 8.30851273e-32 3.20963573e-01] [1.92309291e-32 5.00000000e-01 8.20963573e-01] [5.00000000e-01 5.00000000e-01 7.09635732e-02] [0.00000000e+00 7.12158234e-32 5.70963573e-01] [7.10629378e-33 5.93465195e-33 8.32011271e-02] [5.00000000e-01 5.00000000e-01 5.83201127e-01] [0.00000000e+00 5.00000000e-01 3.33201127e-01] [5.00000000e-01 0.00000000e+00 8.33201127e-01] [5.00000000e-01 1.78039558e-31 6.66798873e-01] [5.93227367e-34 5.00000000e-01 1.66798873e-01] [5.00000000e-01 5.00000000e-01 4.16798873e-01] [3.02115456e-34 3.32340509e-31 9.16798873e-01]] cellpar = Cell([[4.153892006619419, -1.3455362205731084e-36, 3.8353241640121736e-37], [2.0348335066534125e-36, 4.153892006619419, -7.311695742170684e-17], [2.4028911410158227e-36, -4.35431899476305e-16, 27.644015805349543]]) forces = [[-2.71486230e-46 4.91965865e-26 -3.12330822e-09] [-3.84005040e-32 4.91963433e-26 -3.12330822e-09] [ 5.12006720e-32 4.91964841e-26 -3.12330822e-09] [ 5.12006720e-32 4.91965097e-26 -3.12330822e-09] [-7.68010080e-32 -4.91966121e-26 3.12330822e-09] [ 2.71486230e-46 -4.91963113e-26 3.12330822e-09] [-5.12006720e-32 -4.91964201e-26 3.12330822e-09] [-5.12006720e-32 -4.91963945e-26 3.12330822e-09] [ 2.56003360e-32 4.04663401e-27 -2.56912026e-10] [ 2.56003360e-32 4.04676201e-27 -2.56912026e-10] [ 2.56003360e-32 4.04671721e-27 -2.56912026e-10] [ 3.84005040e-32 4.04674921e-27 -2.56912026e-10] [ 2.23314744e-47 -4.04669801e-27 2.56912026e-10] [ 5.12006720e-32 -4.04674281e-27 2.56912026e-10] [ 2.23314744e-47 -4.04669801e-27 2.56912026e-10] [-1.28001680e-32 -4.04676201e-27 2.56912026e-10] [-5.44589719e-47 9.86860085e-27 -6.26522215e-10] [-5.44589719e-47 9.86849845e-27 -6.26522215e-10] [ 5.12006720e-32 9.86868406e-27 -6.26522215e-10] [-1.28001680e-32 9.86854645e-27 -6.26522215e-10] [ 3.84005040e-32 -9.86860085e-27 6.26522215e-10] [ 5.44589719e-47 -9.86872886e-27 6.26522215e-10] [ 5.44589719e-47 -9.86860085e-27 6.26522215e-10] [ 5.44589719e-47 -9.86859445e-27 6.26522215e-10]] stress = [-4.75299086e-11 -4.75299086e-11 -8.62099425e-11 3.13997038e-25 1.34175783e-35 -4.95678753e-50] energy per atom = -2.7860191428884113 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0