element(s): ['C', 'Mn'] AFLOW prototype label: AB3_oP16_62_c_cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.9431', '1.3488297', '0.89862637', '0.37845848', '0.56712778', '0.029672433', '0.33831967', '0.81496354', '0.93566727', '0.1567848'] Parameter values for parameter set 1: ['5.636', '1.3743967', '0.90780696', '0.36751887', '0.55844258', '0.056055676', '0.31365719', '0.83073414', '0.92782292', '0.17830425'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Mn', 'Mn'] representative atom coordinates = [[0.37845848 0.25 0.56712778] [0.02967243 0.25 0.33831967] [0.81496354 0.93566727 0.1567848 ]] spacegroup = 62 cell = [[4.9431, 0, 0], [0, 6.6674, 0], [0, 0, 4.442]] ========================================= Step Time Energy fmax BFGS: 0 09:12:25 -104.632818 19.0629 BFGS: 1 09:12:25 -109.791668 17.1133 BFGS: 2 09:12:25 -112.581551 15.2510 BFGS: 3 09:12:25 -114.564593 13.8167 BFGS: 4 09:12:25 -116.246103 12.6375 BFGS: 5 09:12:25 -117.713378 11.6502 BFGS: 6 09:12:25 -118.968215 10.4925 BFGS: 7 09:12:25 -120.120008 9.6870 BFGS: 8 09:12:25 -121.110531 8.7287 BFGS: 9 09:12:25 -121.996386 7.9371 BFGS: 10 09:12:25 -122.769950 7.1518 BFGS: 11 09:12:25 -123.448406 6.4308 BFGS: 12 09:12:25 -124.038538 5.7494 BFGS: 13 09:12:25 -124.549191 5.1163 BFGS: 14 09:12:25 -124.987631 4.5200 BFGS: 15 09:12:25 -125.360582 3.9600 BFGS: 16 09:12:25 -125.674658 3.4381 BFGS: 17 09:12:25 -125.934756 2.9466 BFGS: 18 09:12:25 -126.146076 2.4866 BFGS: 19 09:12:25 -126.313795 2.0567 BFGS: 20 09:12:25 -126.442827 1.6566 BFGS: 21 09:12:25 -126.538079 1.2865 BFGS: 22 09:12:25 -126.604451 0.9465 BFGS: 23 09:12:25 -126.647236 0.6387 BFGS: 24 09:12:25 -126.672604 0.5489 BFGS: 25 09:12:25 -126.688593 0.6858 BFGS: 26 09:12:25 -126.704770 0.7548 BFGS: 27 09:12:25 -126.725364 0.7643 BFGS: 28 09:12:25 -126.750346 0.7177 BFGS: 29 09:12:25 -126.778320 0.6369 BFGS: 30 09:12:25 -126.805757 0.5727 BFGS: 31 09:12:26 -126.828030 0.4691 BFGS: 32 09:12:26 -126.842976 0.3307 BFGS: 33 09:12:26 -126.848209 0.1708 BFGS: 34 09:12:26 -126.849120 0.1364 BFGS: 35 09:12:26 -126.851001 0.1174 BFGS: 36 09:12:26 -126.851923 0.1050 BFGS: 37 09:12:26 -126.853925 0.0717 BFGS: 38 09:12:26 -126.854613 0.0270 BFGS: 39 09:12:26 -126.854776 0.0102 BFGS: 40 09:12:26 -126.854794 0.0057 BFGS: 41 09:12:26 -126.854800 0.0022 BFGS: 42 09:12:26 -126.854802 0.0008 BFGS: 43 09:12:26 -126.854802 0.0004 BFGS: 44 09:12:26 -126.854802 0.0003 BFGS: 45 09:12:26 -126.854802 0.0002 BFGS: 46 09:12:26 -126.854802 0.0001 BFGS: 47 09:12:26 -126.854802 0.0000 BFGS: 48 09:12:26 -126.854802 0.0000 BFGS: 49 09:12:26 -126.854802 0.0000 BFGS: 50 09:12:26 -126.854802 0.0000 BFGS: 51 09:12:26 -126.854802 0.0000 BFGS: 52 09:12:26 -126.854802 0.0000 BFGS: 53 09:12:26 -126.854802 0.0000 BFGS: 54 09:12:26 -126.854802 0.0000 BFGS: 55 09:12:26 -126.854802 0.0000 Minimization converged after 55 steps. Maximum force component: 4.739366824589119e-09 eV/Angstrom Maximum stress component: 9.674526541154327e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.38093242 0.25 0.55930432] [0.11906758 0.75 0.05930432] [0.61906758 0.75 0.44069568] [0.88093242 0.25 0.94069568] [0.02920799 0.25 0.36750726] [0.47079201 0.75 0.86750726] [0.97079201 0.75 0.63249274] [0.52920799 0.25 0.13249274] [0.81805853 0.94042523 0.15271854] [0.68194147 0.05957477 0.65271854] [0.18194147 0.44042523 0.84728146] [0.31805853 0.55957477 0.34728146] [0.18194147 0.05957477 0.84728146] [0.31805853 0.94042523 0.34728146] [0.81805853 0.55957477 0.15271854] [0.68194147 0.44042523 0.65271854]] cellpar = Cell([[5.442733548906635, 1.8567264323369155e-35, 0.0], [-2.452814002997575e-36, 6.770441254431247, 0.0], [0.0, 0.0, 4.6236759318600305]]) forces = [[-3.61252443e-09 -1.23237148e-44 -4.73936682e-09] [ 3.61252443e-09 1.23237148e-44 -4.73936682e-09] [ 3.61252443e-09 1.33523410e-30 4.73936682e-09] [-3.61252443e-09 -5.00712789e-31 4.73936682e-09] [ 2.25401754e-09 -6.67617052e-31 -1.18779642e-09] [-2.25401754e-09 -1.33523410e-30 -1.18779642e-09] [-2.25401754e-09 -2.67046821e-30 1.18779642e-09] [ 2.25401754e-09 -3.67189379e-30 1.18779642e-09] [ 6.40268402e-10 3.12522324e-09 -1.70584320e-09] [-6.40268402e-10 -3.12522324e-09 -1.70584320e-09] [-6.40268402e-10 3.12522324e-09 1.70584320e-09] [ 6.40268402e-10 -3.12522324e-09 1.70584320e-09] [-6.40268402e-10 -3.12522324e-09 1.70584320e-09] [ 6.40268402e-10 3.12522324e-09 1.70584320e-09] [ 6.40268402e-10 -3.12522324e-09 -1.70584320e-09] [-6.40268402e-10 3.12522324e-09 -1.70584320e-09]] stress = [ 6.42455352e-11 -9.67452654e-11 2.74047579e-11 0.00000000e+00 0.00000000e+00 7.75097387e-47] energy per atom = -7.928425136305552 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Mn', 'Mn'] representative atom coordinates = [[0.36751887 0.25 0.55844258] [0.05605568 0.25 0.31365719] [0.83073414 0.92782292 0.17830425]] spacegroup = 62 cell = [[5.636, 0, 0], [0, 7.7461, 0], [0, 0, 5.1164]] ========================================= Step Time Energy fmax BFGS: 0 09:12:27 -106.059250 6.9059 BFGS: 1 09:12:28 -107.135598 6.7247 BFGS: 2 09:12:28 -108.139276 6.5630 BFGS: 3 09:12:28 -109.107389 6.4261 BFGS: 4 09:12:28 -110.050540 6.3050 BFGS: 5 09:12:28 -110.973890 6.1930 BFGS: 6 09:12:28 -111.879782 6.0862 BFGS: 7 09:12:28 -112.769151 5.9820 BFGS: 8 09:12:28 -113.642570 5.8833 BFGS: 9 09:12:28 -114.500475 5.7803 BFGS: 10 09:12:28 -115.343377 5.6692 BFGS: 11 09:12:28 -116.170309 5.5512 BFGS: 12 09:12:28 -116.981734 5.4241 BFGS: 13 09:12:28 -117.777269 5.2892 BFGS: 14 09:12:28 -118.556544 5.1448 BFGS: 15 09:12:28 -119.317159 4.9841 BFGS: 16 09:12:28 -120.057858 4.8248 BFGS: 17 09:12:28 -120.775719 4.6668 BFGS: 18 09:12:28 -121.466344 4.4915 BFGS: 19 09:12:28 -122.126613 4.3045 BFGS: 20 09:12:29 -122.752208 4.1082 BFGS: 21 09:12:29 -123.338350 3.9039 BFGS: 22 09:12:29 -123.879976 3.6881 BFGS: 23 09:12:29 -124.372328 3.4601 BFGS: 24 09:12:29 -124.811449 3.2243 BFGS: 25 09:12:29 -125.194613 2.9735 BFGS: 26 09:12:29 -125.520676 2.7078 BFGS: 27 09:12:29 -125.790974 2.4398 BFGS: 28 09:12:29 -126.008013 2.1497 BFGS: 29 09:12:29 -126.176296 1.8495 BFGS: 30 09:12:29 -126.301635 1.5399 BFGS: 31 09:12:29 -126.391345 1.2287 BFGS: 32 09:12:29 -126.453738 0.9208 BFGS: 33 09:12:29 -126.498045 0.9684 BFGS: 34 09:12:29 -126.533402 1.1584 BFGS: 35 09:12:29 -126.567580 1.2814 BFGS: 36 09:12:29 -126.604874 1.3340 BFGS: 37 09:12:29 -126.646477 1.3125 BFGS: 38 09:12:29 -126.688939 1.2218 BFGS: 39 09:12:29 -126.727190 1.0789 BFGS: 40 09:12:29 -126.761359 0.9026 BFGS: 41 09:12:29 -126.790534 0.6963 BFGS: 42 09:12:29 -126.813847 0.4772 BFGS: 43 09:12:29 -126.830208 0.3060 BFGS: 44 09:12:29 -126.838982 0.3222 BFGS: 45 09:12:30 -126.842136 0.3314 BFGS: 46 09:12:30 -126.846083 0.2836 BFGS: 47 09:12:30 -126.849410 0.1637 BFGS: 48 09:12:30 -126.851259 0.1084 BFGS: 49 09:12:30 -126.853389 0.0840 BFGS: 50 09:12:30 -126.854443 0.0479 BFGS: 51 09:12:30 -126.854743 0.0165 BFGS: 52 09:12:30 -126.854784 0.0067 BFGS: 53 09:12:30 -126.854794 0.0047 BFGS: 54 09:12:30 -126.854799 0.0050 BFGS: 55 09:12:30 -126.854801 0.0029 BFGS: 56 09:12:30 -126.854802 0.0008 BFGS: 57 09:12:30 -126.854802 0.0002 BFGS: 58 09:12:30 -126.854802 0.0001 BFGS: 59 09:12:30 -126.854802 0.0000 BFGS: 60 09:12:30 -126.854802 0.0000 BFGS: 61 09:12:31 -126.854802 0.0000 BFGS: 62 09:12:31 -126.854802 0.0000 BFGS: 63 09:12:31 -126.854802 0.0000 BFGS: 64 09:12:31 -126.854802 0.0000 BFGS: 65 09:12:31 -126.854802 0.0000 BFGS: 66 09:12:31 -126.854802 0.0000 BFGS: 67 09:12:31 -126.854802 0.0000 BFGS: 68 09:12:31 -126.854802 0.0000 Minimization converged after 68 steps. Maximum force component: 6.646822843861534e-09 eV/Angstrom Maximum stress component: 9.49327890043044e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.38093242 0.25 0.55930432] [0.11906758 0.75 0.05930432] [0.61906758 0.75 0.44069568] [0.88093242 0.25 0.94069568] [0.02920799 0.25 0.36750726] [0.47079201 0.75 0.86750726] [0.97079201 0.75 0.63249274] [0.52920799 0.25 0.13249274] [0.81805853 0.94042523 0.15271854] [0.68194147 0.05957477 0.65271854] [0.18194147 0.44042523 0.84728146] [0.31805853 0.55957477 0.34728146] [0.18194147 0.05957477 0.84728146] [0.31805853 0.94042523 0.34728146] [0.81805853 0.55957477 0.15271854] [0.68194147 0.44042523 0.65271854]] cellpar = Cell([[5.442733548923765, 3.113357768239689e-36, 0.0], [-1.2180162320778755e-35, 6.770441254328635, 0.0], [0.0, 0.0, 4.6236759318597]]) forces = [[-6.64682284e-09 -3.33808526e-31 -3.11716768e-09] [ 6.64682284e-09 2.67046821e-30 -3.11716768e-09] [ 6.64682284e-09 2.67046821e-30 3.11716768e-09] [-6.64682284e-09 -2.67046821e-30 3.11716768e-09] [-3.14948994e-09 2.67046821e-30 -3.44008079e-09] [ 3.14948994e-09 -1.33523410e-30 -3.44008079e-09] [ 3.14948994e-09 2.33665968e-30 3.44008079e-09] [-3.14948994e-09 5.34093642e-30 3.44008079e-09] [ 2.32308251e-09 -1.49510700e-09 -3.71519917e-10] [-2.32308251e-09 1.49510700e-09 -3.71519917e-10] [-2.32308251e-09 -1.49510700e-09 3.71519917e-10] [ 2.32308251e-09 1.49510700e-09 3.71519917e-10] [-2.32308251e-09 1.49510700e-09 3.71519917e-10] [ 2.32308251e-09 -1.49510700e-09 3.71519917e-10] [ 2.32308251e-09 1.49510700e-09 -3.71519917e-10] [-2.32308251e-09 -1.49510700e-09 -3.71519917e-10]] stress = [-8.98844987e-12 -9.49327890e-11 2.46427029e-11 0.00000000e+00 0.00000000e+00 2.48102198e-46] energy per atom = -7.92842513630541 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0