element(s): ['Ca', 'Mg', 'Zn'] AFLOW prototype label: A4B13C29_hP92_194_ah_c2k_fhi2jk Parameter names: ['a', 'c/a', 'z3', 'x4', 'x5', 'x6', 'x7', 'y7', 'x8', 'y8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.827', '0.58437985', '0.59932971', '0.54366847', '0.92914135', '0.63716929', '0.31151317', '0.24460092', '0.11717983', '0.70879313', '0.12111018', '0.43240901', '0.23027239', '0.95285806', '0.56736482', '0.90801466'] model name: MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0. ] [0.54366847 0.08733694 0.25 ] [0.33333333 0.66666667 0.25 ] [0.87888982 0.75777964 0.56759099] [0.76972761 0.53945522 0.04714194] [0.33333333 0.66666667 0.59932971] [0.92914135 0.8582827 0.25 ] [0.63716929 0. 0. ] [0.75539908 0.06691225 0.25 ] [0.29120687 0.4083867 0.25 ] [0.43263518 0.86527036 0.09198534]] spacegroup = 194 cell = [[14.827, 0, 0], [-7.4135, 12.840558661912, 0], [0, 0, 8.6646]] ========================================= Step Time Energy fmax BFGS: 0 13:53:17 -125.995688 2.1012 BFGS: 1 13:53:17 -126.493639 0.5510 BFGS: 2 13:53:17 -126.678148 0.4082 BFGS: 3 13:53:17 -126.993704 0.4041 BFGS: 4 13:53:18 -127.049311 0.4051 BFGS: 5 13:53:18 -127.100595 0.4038 BFGS: 6 13:53:18 -127.183549 0.3967 BFGS: 7 13:53:18 -127.258521 0.3725 BFGS: 8 13:53:18 -127.302359 0.3546 BFGS: 9 13:53:18 -127.329113 0.3574 BFGS: 10 13:53:18 -127.371301 0.3542 BFGS: 11 13:53:18 -127.418698 0.3468 BFGS: 12 13:53:19 -127.464316 0.3308 BFGS: 13 13:53:19 -127.504081 0.3177 BFGS: 14 13:53:19 -127.540323 0.3048 BFGS: 15 13:53:19 -127.573322 0.2929 BFGS: 16 13:53:19 -127.604356 0.2811 BFGS: 17 13:53:19 -127.633720 0.2696 BFGS: 18 13:53:20 -127.662004 0.2582 BFGS: 19 13:53:20 -127.688998 0.2477 BFGS: 20 13:53:20 -127.715105 0.2371 BFGS: 21 13:53:20 -127.741514 0.2256 BFGS: 22 13:53:20 -127.769376 0.2134 BFGS: 23 13:53:21 -127.798230 0.2016 BFGS: 24 13:53:21 -127.827085 0.2040 BFGS: 25 13:53:21 -127.855042 0.2015 BFGS: 26 13:53:22 -127.881580 0.1906 BFGS: 27 13:53:22 -127.906450 0.1749 BFGS: 28 13:53:23 -127.929653 0.1575 BFGS: 29 13:53:23 -127.951310 0.1544 BFGS: 30 13:53:23 -127.971614 0.1501 BFGS: 31 13:53:23 -127.990768 0.1456 BFGS: 32 13:53:24 -128.008960 0.1419 BFGS: 33 13:53:24 -128.026353 0.1366 BFGS: 34 13:53:25 -128.043076 0.1298 BFGS: 35 13:53:25 -128.059227 0.1246 BFGS: 36 13:53:25 -128.074875 0.1347 BFGS: 37 13:53:26 -128.090063 0.1422 BFGS: 38 13:53:26 -128.104816 0.1470 BFGS: 39 13:53:27 -128.119143 0.1486 BFGS: 40 13:53:27 -128.133047 0.1466 BFGS: 41 13:53:27 -128.146507 0.1399 BFGS: 42 13:53:27 -128.159336 0.1262 BFGS: 43 13:53:28 -128.170929 0.0981 BFGS: 44 13:53:28 -128.177264 0.0684 BFGS: 45 13:53:28 -128.182982 0.0560 BFGS: 46 13:53:28 -128.187858 0.0489 BFGS: 47 13:53:29 -128.190105 0.0364 BFGS: 48 13:53:29 -128.191519 0.0273 BFGS: 49 13:53:29 -128.192829 0.0254 BFGS: 50 13:53:30 -128.193897 0.0215 BFGS: 51 13:53:30 -128.194468 0.0228 BFGS: 52 13:53:30 -128.194815 0.0257 BFGS: 53 13:53:31 -128.195210 0.0270 BFGS: 54 13:53:31 -128.195635 0.0260 BFGS: 55 13:53:31 -128.195903 0.0231 BFGS: 56 13:53:32 -128.196032 0.0208 BFGS: 57 13:53:32 -128.196119 0.0195 BFGS: 58 13:53:33 -128.196230 0.0190 BFGS: 59 13:53:33 -128.196341 0.0194 BFGS: 60 13:53:33 -128.196405 0.0205 BFGS: 61 13:53:33 -128.196441 0.0213 BFGS: 62 13:53:34 -128.196488 0.0218 BFGS: 63 13:53:34 -128.196580 0.0218 BFGS: 64 13:53:34 -128.196737 0.0208 BFGS: 65 13:53:34 -128.196942 0.0180 BFGS: 66 13:53:35 -128.197149 0.0144 BFGS: 67 13:53:35 -128.197367 0.0161 BFGS: 68 13:53:36 -128.197679 0.0183 BFGS: 69 13:53:36 -128.198186 0.0193 BFGS: 70 13:53:36 -128.198869 0.0229 BFGS: 71 13:53:37 -128.199514 0.0232 BFGS: 72 13:53:37 -128.200001 0.0252 BFGS: 73 13:53:37 -128.200477 0.0238 BFGS: 74 13:53:38 -128.201020 0.0176 BFGS: 75 13:53:38 -128.201430 0.0082 BFGS: 76 13:53:38 -128.201582 0.0067 BFGS: 77 13:53:38 -128.201614 0.0057 BFGS: 78 13:53:39 -128.201631 0.0049 BFGS: 79 13:53:39 -128.201667 0.0045 BFGS: 80 13:53:40 -128.201716 0.0051 BFGS: 81 13:53:40 -128.201762 0.0037 BFGS: 82 13:53:40 -128.201782 0.0032 BFGS: 83 13:53:41 -128.201789 0.0033 BFGS: 84 13:53:41 -128.201795 0.0032 BFGS: 85 13:53:42 -128.201804 0.0027 BFGS: 86 13:53:42 -128.201815 0.0019 BFGS: 87 13:53:42 -128.201821 0.0015 BFGS: 88 13:53:43 -128.201824 0.0009 BFGS: 89 13:53:43 -128.201824 0.0006 BFGS: 90 13:53:43 -128.201825 0.0004 BFGS: 91 13:53:44 -128.201825 0.0003 BFGS: 92 13:53:44 -128.201826 0.0003 BFGS: 93 13:53:44 -128.201826 0.0003 BFGS: 94 13:53:44 -128.201826 0.0003 BFGS: 95 13:53:45 -128.201826 0.0002 BFGS: 96 13:53:45 -128.201826 0.0002 BFGS: 97 13:53:46 -128.201826 0.0001 BFGS: 98 13:53:46 -128.201826 0.0001 BFGS: 99 13:53:46 -128.201826 0.0001 BFGS: 100 13:53:47 -128.201826 0.0001 BFGS: 101 13:53:47 -128.201826 0.0000 BFGS: 102 13:53:48 -128.201826 0.0000 BFGS: 103 13:53:48 -128.201826 0.0000 BFGS: 104 13:53:48 -128.201826 0.0000 BFGS: 105 13:53:48 -128.201826 0.0000 BFGS: 106 13:53:48 -128.201826 0.0000 BFGS: 107 13:53:49 -128.201826 0.0000 BFGS: 108 13:53:49 -128.201826 0.0000 BFGS: 109 13:53:49 -128.201826 0.0000 BFGS: 110 13:53:49 -128.201826 0.0000 BFGS: 111 13:53:49 -128.201826 0.0000 BFGS: 112 13:53:49 -128.201826 0.0000 Minimization converged after 112 steps. Maximum force component: 1.296544030682976e-09 eV/Angstrom Maximum stress component: 4.445510282836487e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.48575850e-01 9.71516996e-02 2.50000000e-01] [9.02848300e-01 4.51424150e-01 2.50000000e-01] [5.48575850e-01 4.51424150e-01 2.50000000e-01] [4.51424150e-01 9.02848300e-01 7.50000000e-01] [9.71516996e-02 5.48575850e-01 7.50000000e-01] [4.51424150e-01 5.48575850e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [8.78768841e-01 7.57537682e-01 5.68493717e-01] [2.42462318e-01 1.21231159e-01 5.68493717e-01] [8.78768841e-01 1.21231159e-01 5.68493717e-01] [1.21231159e-01 2.42462318e-01 6.84937168e-02] [7.57537682e-01 8.78768841e-01 6.84937168e-02] [1.21231159e-01 8.78768841e-01 6.84937168e-02] [7.57537682e-01 8.78768841e-01 4.31506283e-01] [1.21231159e-01 2.42462318e-01 4.31506283e-01] [1.21231159e-01 8.78768841e-01 4.31506283e-01] [2.42462318e-01 1.21231159e-01 9.31506283e-01] [8.78768841e-01 7.57537682e-01 9.31506283e-01] [8.78768841e-01 1.21231159e-01 9.31506283e-01] [7.71697690e-01 5.43395379e-01 5.83104721e-02] [4.56604621e-01 2.28302310e-01 5.83104721e-02] [7.71697690e-01 2.28302310e-01 5.83104721e-02] [2.28302310e-01 4.56604621e-01 5.58310472e-01] [5.43395379e-01 7.71697690e-01 5.58310472e-01] [2.28302310e-01 7.71697690e-01 5.58310472e-01] [5.43395379e-01 7.71697690e-01 9.41689528e-01] [2.28302310e-01 4.56604621e-01 9.41689528e-01] [2.28302310e-01 7.71697690e-01 9.41689528e-01] [4.56604621e-01 2.28302310e-01 4.41689528e-01] [7.71697690e-01 5.43395379e-01 4.41689528e-01] [7.71697690e-01 2.28302310e-01 4.41689528e-01] [3.33333333e-01 6.66666667e-01 5.95882308e-01] [6.66666667e-01 3.33333333e-01 9.58823084e-02] [6.66666667e-01 3.33333333e-01 4.04117692e-01] [3.33333333e-01 6.66666667e-01 9.04117692e-01] [9.29999763e-01 8.59999525e-01 2.50000000e-01] [1.40000475e-01 7.00002373e-02 2.50000000e-01] [9.29999763e-01 7.00002373e-02 2.50000000e-01] [7.00002373e-02 1.40000475e-01 7.50000000e-01] [8.59999525e-01 9.29999763e-01 7.50000000e-01] [7.00002373e-02 9.29999763e-01 7.50000000e-01] [6.31472994e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 6.31472994e-01 0.00000000e+00] [3.68527006e-01 3.68527006e-01 0.00000000e+00] [3.68527006e-01 0.00000000e+00 5.00000000e-01] [5.85806032e-17 3.68527006e-01 5.00000000e-01] [6.31472994e-01 6.31472994e-01 5.00000000e-01] [3.68527006e-01 0.00000000e+00 2.65385359e-33] [5.85806032e-17 3.68527006e-01 3.56881103e-33] [6.31472994e-01 6.31472994e-01 1.58865834e-33] [6.31472994e-01 2.34689897e-33 5.00000000e-01] [1.00000000e+00 6.31472994e-01 5.00000000e-01] [3.68527006e-01 3.68527006e-01 5.00000000e-01] [7.51450990e-01 6.33493433e-02 2.50000000e-01] [9.36650657e-01 6.88101647e-01 2.50000000e-01] [3.11898353e-01 2.48549010e-01 2.50000000e-01] [2.48549010e-01 9.36650657e-01 7.50000000e-01] [6.33493433e-02 3.11898353e-01 7.50000000e-01] [6.88101647e-01 7.51450990e-01 7.50000000e-01] [6.33493433e-02 7.51450990e-01 7.50000000e-01] [6.88101647e-01 9.36650657e-01 7.50000000e-01] [2.48549010e-01 3.11898353e-01 7.50000000e-01] [9.36650657e-01 2.48549010e-01 2.50000000e-01] [3.11898353e-01 6.33493433e-02 2.50000000e-01] [7.51450990e-01 6.88101647e-01 2.50000000e-01] [2.90040473e-01 4.10923842e-01 2.50000000e-01] [5.89076158e-01 8.79116631e-01 2.50000000e-01] [1.20883369e-01 7.09959527e-01 2.50000000e-01] [7.09959527e-01 5.89076158e-01 7.50000000e-01] [4.10923842e-01 1.20883369e-01 7.50000000e-01] [8.79116631e-01 2.90040473e-01 7.50000000e-01] [4.10923842e-01 2.90040473e-01 7.50000000e-01] [8.79116631e-01 5.89076158e-01 7.50000000e-01] [7.09959527e-01 1.20883369e-01 7.50000000e-01] [5.89076158e-01 7.09959527e-01 2.50000000e-01] [1.20883369e-01 4.10923842e-01 2.50000000e-01] [2.90040473e-01 8.79116631e-01 2.50000000e-01] [4.33540969e-01 8.67081938e-01 9.20118858e-02] [1.32918062e-01 5.66459031e-01 9.20118858e-02] [4.33540969e-01 5.66459031e-01 9.20118858e-02] [5.66459031e-01 1.32918062e-01 5.92011886e-01] [8.67081938e-01 4.33540969e-01 5.92011886e-01] [5.66459031e-01 4.33540969e-01 5.92011886e-01] [8.67081938e-01 4.33540969e-01 9.07988114e-01] [5.66459031e-01 1.32918062e-01 9.07988114e-01] [5.66459031e-01 4.33540969e-01 9.07988114e-01] [1.32918062e-01 5.66459031e-01 4.07988114e-01] [4.33540969e-01 8.67081938e-01 4.07988114e-01] [4.33540969e-01 5.66459031e-01 4.07988114e-01]] cellpar = Cell([[15.161646876569092, 8.654268481492558e-18, 3.97065219979557e-38], [-7.580823438284546, 13.130371358317833, 3.126334199192979e-37], [9.215299160190256e-37, -1.5519321449983875e-36, 8.804096136447454]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.97827460e-27 -6.72510756e-11 -1.80864772e-32] [ 5.82411399e-11 3.36255378e-11 9.04323860e-33] [-5.82411399e-11 3.36255378e-11 -1.80864772e-32] [ 8.54534192e-28 6.72510756e-11 1.80864772e-32] [-5.82411399e-11 -3.36255378e-11 -2.93905255e-32] [ 5.82411399e-11 -3.36255378e-11 5.42594316e-32] [ 3.42616498e-31 -2.69740537e-31 -1.80864772e-32] [-3.68410070e-31 2.06520099e-31 2.71297158e-32] [-3.52081003e-26 -2.32237394e-10 -7.73917794e-10] [ 2.01123483e-10 1.16118697e-10 -7.73917794e-10] [-2.01123483e-10 1.16118697e-10 -7.73917794e-10] [ 9.35870617e-27 2.32237394e-10 -7.73917794e-10] [-2.01123483e-10 -1.16118697e-10 -7.73917794e-10] [ 2.01123483e-10 -1.16118697e-10 -7.73917794e-10] [-2.01123483e-10 -1.16118697e-10 7.73917794e-10] [-1.51362555e-26 2.32237394e-10 7.73917794e-10] [ 2.01123483e-10 -1.16118697e-10 7.73917794e-10] [ 2.01123483e-10 1.16118697e-10 7.73917794e-10] [-3.38536678e-26 -2.32237394e-10 7.73917794e-10] [-2.01123483e-10 1.16118697e-10 7.73917794e-10] [ 1.80286733e-27 1.98852505e-10 -5.23973876e-10] [-1.72211321e-10 -9.94262526e-11 -5.23973876e-10] [ 1.72211321e-10 -9.94262526e-11 -5.23973876e-10] [-2.76522615e-26 -1.98852505e-10 -5.23973876e-10] [ 1.72211321e-10 9.94262526e-11 -5.23973876e-10] [-1.72211321e-10 9.94262526e-11 -5.23973876e-10] [ 1.72211321e-10 9.94262526e-11 5.23973876e-10] [-2.76522615e-26 -1.98852505e-10 5.23973876e-10] [-1.72211321e-10 9.94262526e-11 5.23973876e-10] [-1.72211321e-10 -9.94262526e-11 5.23973876e-10] [ 2.76522615e-26 1.98852505e-10 5.23973876e-10] [ 1.72211321e-10 -9.94262526e-11 5.23973876e-10] [ 1.35710026e-46 -2.28546841e-46 1.29654403e-09] [ 2.49175635e-31 -2.15792430e-31 1.29654403e-09] [ 3.11469544e-31 -1.07896215e-31 -1.29654403e-09] [-1.35710026e-46 2.28546841e-46 -1.29654403e-09] [ 3.17142033e-27 3.03488410e-11 7.68492005e-49] [-2.62828673e-11 -1.51744205e-11 -4.53077658e-49] [ 2.62828673e-11 -1.51744205e-11 1.80864772e-32] [-6.23329053e-27 -3.03488410e-11 -7.68492005e-49] [ 2.62828673e-11 1.51744205e-11 4.53077658e-49] [-2.62828673e-11 1.51744205e-11 3.15414348e-49] [-8.56383089e-11 -4.88823492e-29 -2.89383635e-31] [ 4.28191545e-11 -7.41649511e-11 -1.76586341e-48] [ 4.28191545e-11 7.41649511e-11 -1.73630181e-30] [ 8.56383089e-11 4.86665568e-29 1.44691818e-30] [-4.28191545e-11 7.41649511e-11 -5.78767271e-31] [-4.28191545e-11 -7.41649511e-11 -1.99013979e-48] [ 8.56383089e-11 4.80191795e-29 -1.30222636e-30] [-4.28191545e-11 7.41649511e-11 -1.15753454e-30] [-4.28191545e-11 -7.41649511e-11 1.15753454e-30] [-8.56383089e-11 -4.97455190e-29 8.68150906e-31] [ 4.28191545e-11 -7.41649511e-11 -1.76586341e-48] [ 4.28191545e-11 7.41649511e-11 5.78767271e-31] [-3.07307104e-10 -9.08464085e-10 3.61729544e-32] [ 9.40406528e-10 1.88096283e-10 -3.61729544e-32] [-6.33099424e-10 7.20367801e-10 1.80864772e-32] [ 3.07307104e-10 9.08464085e-10 -3.61729544e-32] [-9.40406528e-10 -1.88096283e-10 3.61729544e-32] [ 6.33099424e-10 -7.20367801e-10 5.42594316e-32] [-6.33099424e-10 -7.20367801e-10 7.23459088e-32] [-3.07307104e-10 9.08464085e-10 -5.42594316e-32] [ 9.40406528e-10 -1.88096283e-10 -9.04323860e-32] [ 6.33099424e-10 7.20367801e-10 -7.23459088e-32] [ 3.07307104e-10 -9.08464085e-10 1.80864772e-32] [-9.40406528e-10 1.88096283e-10 5.42594316e-32] [ 4.89134867e-10 5.98922085e-10 3.61729544e-32] [-7.63249174e-10 1.24142178e-10 1.14466532e-48] [ 2.74114307e-10 -7.23064263e-10 9.04323860e-32] [-4.89134867e-10 -5.98922085e-10 -3.61729544e-32] [ 7.63249174e-10 -1.24142178e-10 -1.14466532e-48] [-2.74114307e-10 7.23064263e-10 -1.80864772e-32] [ 2.74114307e-10 7.23064263e-10 1.90272734e-47] [ 4.89134867e-10 -5.98922085e-10 -1.38848933e-47] [-7.63249174e-10 -1.24142178e-10 -3.61729544e-32] [-2.74114307e-10 -7.23064263e-10 -1.80864772e-32] [-4.89134867e-10 5.98922085e-10 -1.80864772e-32] [ 7.63249174e-10 1.24142178e-10 -3.61729544e-32] [ 5.80335278e-27 2.79716627e-11 1.74976597e-10] [-2.42241704e-11 -1.39858313e-11 1.74976597e-10] [ 2.42241704e-11 -1.39858313e-11 1.74976597e-10] [-5.63404872e-27 -2.79716627e-11 1.74976597e-10] [ 2.42241704e-11 1.39858313e-11 1.74976597e-10] [-2.42241704e-11 1.39858313e-11 1.74976597e-10] [ 2.42241704e-11 1.39858313e-11 -1.74976597e-10] [-2.74148258e-27 -2.79716627e-11 -1.74976597e-10] [-2.42241704e-11 1.39858313e-11 -1.74976597e-10] [-2.42241704e-11 -1.39858313e-11 -1.74976597e-10] [-3.20387625e-28 2.79716627e-11 -1.74976597e-10] [ 2.42241704e-11 -1.39858313e-11 -1.74976597e-10]] stress = [-4.44551028e-12 -4.44551028e-12 -1.94540476e-12 -1.42166546e-34 4.70304888e-49 1.90753113e-28] energy per atom = -1.393498109219769 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0