element(s): ['C', 'Fe'] AFLOW prototype label: A3B7_hP20_186_c_b2c Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.381', '0.60928059', '0.88950387', '0.18622834', '0.68382584', '0.54203935', '0.8963373', '0.12643743', '0.10491075'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.18622834 0.81377166 0.68382584] [0.33333333 0.66666667 0.88950387] [0.54203935 0.45796065 0.8963373 ] [0.12643743 0.87356257 0.10491075]] spacegroup = 186 cell = [[7.381, 0, 0], [-3.6905, 6.3921335053329, 0], [0, 0, 4.4971]] ========================================= Step Time Energy fmax BFGS: 0 09:13:05 -98.755486 2.441584 BFGS: 1 09:13:05 -99.185273 2.364927 BFGS: 2 09:13:05 -99.754040 2.245012 BFGS: 3 09:13:05 -100.263331 2.114753 BFGS: 4 09:13:05 -100.708541 1.950622 BFGS: 5 09:13:05 -101.056106 1.689157 BFGS: 6 09:13:05 -101.361987 1.603985 BFGS: 7 09:13:05 -101.625014 1.516411 BFGS: 8 09:13:05 -101.848943 1.409091 BFGS: 9 09:13:05 -102.037948 1.285887 BFGS: 10 09:13:05 -102.197964 1.158561 BFGS: 11 09:13:05 -102.335367 1.035779 BFGS: 12 09:13:06 -102.455067 1.015079 BFGS: 13 09:13:06 -102.560317 0.971436 BFGS: 14 09:13:06 -102.653427 0.887056 BFGS: 15 09:13:06 -102.736267 0.769159 BFGS: 16 09:13:06 -102.810520 0.624950 BFGS: 17 09:13:06 -102.881799 0.499739 BFGS: 18 09:13:06 -102.937334 0.505793 BFGS: 19 09:13:06 -102.999551 0.541308 BFGS: 20 09:13:06 -103.067301 0.494351 BFGS: 21 09:13:06 -103.116440 0.474081 BFGS: 22 09:13:06 -103.155258 0.484248 BFGS: 23 09:13:06 -103.191202 0.528034 BFGS: 24 09:13:07 -103.228392 0.609049 BFGS: 25 09:13:07 -103.269534 0.649988 BFGS: 26 09:13:07 -103.265394 1.326344 BFGS: 27 09:13:07 -103.332361 0.819783 BFGS: 28 09:13:07 -103.391800 0.552404 BFGS: 29 09:13:07 -103.436017 0.508973 BFGS: 30 09:13:07 -103.473080 0.490500 BFGS: 31 09:13:07 -103.507055 0.489176 BFGS: 32 09:13:07 -103.539772 0.499192 BFGS: 33 09:13:07 -103.572033 0.516315 BFGS: 34 09:13:07 -103.604156 0.537492 BFGS: 35 09:13:07 -103.636233 0.560533 BFGS: 36 09:13:07 -103.668259 0.603761 BFGS: 37 09:13:07 -103.696529 0.673101 BFGS: 38 09:13:07 -103.719726 0.694554 BFGS: 39 09:13:08 -103.742520 0.708427 BFGS: 40 09:13:08 -103.765266 0.720820 BFGS: 41 09:13:08 -103.788021 0.723839 BFGS: 42 09:13:08 -103.810782 0.718386 BFGS: 43 09:13:08 -103.833522 0.705353 BFGS: 44 09:13:08 -103.856196 0.685589 BFGS: 45 09:13:08 -103.878751 0.659890 BFGS: 46 09:13:08 -103.901126 0.628981 BFGS: 47 09:13:08 -103.923252 0.593531 BFGS: 48 09:13:08 -103.945056 0.554145 BFGS: 49 09:13:08 -103.966459 0.519585 BFGS: 50 09:13:09 -103.987378 0.487975 BFGS: 51 09:13:09 -104.007724 0.454319 BFGS: 52 09:13:09 -104.027404 0.418682 BFGS: 53 09:13:09 -104.046322 0.381120 BFGS: 54 09:13:09 -104.064374 0.341672 BFGS: 55 09:13:09 -104.081454 0.311607 BFGS: 56 09:13:09 -104.097454 0.297015 BFGS: 57 09:13:10 -104.112260 0.278129 BFGS: 58 09:13:10 -104.125760 0.254601 BFGS: 59 09:13:10 -104.137847 0.225930 BFGS: 60 09:13:10 -104.148434 0.191276 BFGS: 61 09:13:10 -104.157494 0.166439 BFGS: 62 09:13:10 -104.165221 0.181070 BFGS: 63 09:13:10 -104.170183 0.190466 BFGS: 64 09:13:11 -104.176864 0.153103 BFGS: 65 09:13:11 -104.180685 0.076258 BFGS: 66 09:13:11 -104.181933 0.049635 BFGS: 67 09:13:11 -104.182373 0.034660 BFGS: 68 09:13:11 -104.182606 0.020442 BFGS: 69 09:13:11 -104.182774 0.011422 BFGS: 70 09:13:11 -104.182819 0.007636 BFGS: 71 09:13:11 -104.182828 0.004089 BFGS: 72 09:13:11 -104.182831 0.002034 BFGS: 73 09:13:12 -104.182833 0.001068 BFGS: 74 09:13:12 -104.182833 0.000616 BFGS: 75 09:13:12 -104.182833 0.000373 BFGS: 76 09:13:12 -104.182833 0.000146 BFGS: 77 09:13:12 -104.182833 0.000053 BFGS: 78 09:13:12 -104.182833 0.000031 BFGS: 79 09:13:12 -104.182833 0.000022 BFGS: 80 09:13:13 -104.182833 0.000011 BFGS: 81 09:13:13 -104.182833 0.000005 BFGS: 82 09:13:13 -104.182833 0.000002 BFGS: 83 09:13:13 -104.182833 0.000000 BFGS: 84 09:13:13 -104.182833 0.000000 BFGS: 85 09:13:13 -104.182833 0.000000 BFGS: 86 09:13:13 -104.182833 0.000000 BFGS: 87 09:13:13 -104.182833 0.000000 Minimization converged after 87 steps. Maximum force component: 9.80528160174209e-09 eV/Angstrom Maximum stress component: 7.923563160358021e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.18392785 0.81607215 0.69950401] [0.18392785 0.36785569 0.69950401] [0.63214431 0.81607215 0.69950401] [0.81607215 0.18392785 0.19950401] [0.81607215 0.63214431 0.19950401] [0.36785569 0.18392785 0.19950401] [0.33333333 0.66666667 0.89544843] [0.66666667 0.33333333 0.39544843] [0.54602666 0.45397334 0.91416163] [0.54602666 0.09205333 0.91416163] [0.90794667 0.45397334 0.91416163] [0.45397334 0.54602666 0.41416163] [0.45397334 0.90794667 0.41416163] [0.09205333 0.54602666 0.41416163] [0.123934 0.876066 0.06942673] [0.123934 0.247868 0.06942673] [0.752132 0.876066 0.06942673] [0.876066 0.123934 0.56942673] [0.876066 0.752132 0.56942673] [0.247868 0.123934 0.56942673]] cellpar = Cell([[6.722746748206391, 1.751695303390455e-17, -5.17173817881333e-37], [-3.3613733741031955, 5.822069467155951, 2.3473178107024416e-36], [-1.068228053814996e-36, 5.042724023665978e-36, 4.788699958522793]]) forces = [[ 8.49162296e-09 -4.90264080e-09 3.50529747e-09] [ 3.79209506e-25 9.80528160e-09 3.50529747e-09] [-8.49162296e-09 -4.90264080e-09 3.50529747e-09] [-8.49162296e-09 4.90264080e-09 3.50529747e-09] [-3.79209506e-25 -9.80528160e-09 3.50529747e-09] [ 8.49162296e-09 4.90264080e-09 3.50529747e-09] [-6.62914011e-31 3.82733583e-31 -1.52308234e-09] [ 1.93349920e-31 1.91366791e-31 -1.52308234e-09] [ 7.93967672e-10 -4.58397449e-10 -1.99814477e-10] [ 7.95117228e-26 9.16794898e-10 -1.99814477e-10] [-7.93967672e-10 -4.58397449e-10 -1.99814477e-10] [-7.93967672e-10 4.58397449e-10 -1.99814477e-10] [ 2.38858537e-26 -9.16794898e-10 -1.99814477e-10] [ 7.93967672e-10 4.58397449e-10 -1.99814477e-10] [ 7.12250245e-09 -4.11217870e-09 -2.79778884e-09] [-1.18361958e-24 8.22435741e-09 -2.79778884e-09] [-7.12250245e-09 -4.11217870e-09 -2.79778884e-09] [-7.12250245e-09 4.11217870e-09 -2.79778884e-09] [-2.06611866e-25 -8.22435741e-09 -2.79778884e-09] [ 7.12250245e-09 4.11217870e-09 -2.79778884e-09]] stress = [-7.92356316e-10 -7.92356316e-10 -3.39891866e-10 -3.77262954e-32 -3.28607675e-46 -1.27178356e-25] energy per atom = -5.209141648101683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0