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 15:35:33 -125.995688 2.101176 BFGS: 1 15:35:33 -126.493639 0.550978 BFGS: 2 15:35:34 -126.678148 0.408241 BFGS: 3 15:35:34 -126.993704 0.404146 BFGS: 4 15:35:34 -127.049311 0.405086 BFGS: 5 15:35:34 -127.100595 0.403769 BFGS: 6 15:35:34 -127.183549 0.396667 BFGS: 7 15:35:34 -127.258521 0.372532 BFGS: 8 15:35:35 -127.302359 0.354595 BFGS: 9 15:35:35 -127.329113 0.357366 BFGS: 10 15:35:35 -127.371301 0.354239 BFGS: 11 15:35:35 -127.418698 0.346750 BFGS: 12 15:35:35 -127.464316 0.330807 BFGS: 13 15:35:35 -127.504081 0.317656 BFGS: 14 15:35:35 -127.540323 0.304778 BFGS: 15 15:35:35 -127.573322 0.292934 BFGS: 16 15:35:35 -127.604356 0.281051 BFGS: 17 15:35:35 -127.633720 0.269610 BFGS: 18 15:35:35 -127.662004 0.258204 BFGS: 19 15:35:36 -127.688998 0.247711 BFGS: 20 15:35:36 -127.715105 0.237123 BFGS: 21 15:35:36 -127.741514 0.225616 BFGS: 22 15:35:36 -127.769376 0.213419 BFGS: 23 15:35:36 -127.798230 0.201569 BFGS: 24 15:35:36 -127.827085 0.203968 BFGS: 25 15:35:36 -127.855042 0.201525 BFGS: 26 15:35:36 -127.881580 0.190600 BFGS: 27 15:35:36 -127.906450 0.174860 BFGS: 28 15:35:36 -127.929653 0.157528 BFGS: 29 15:35:36 -127.951310 0.154431 BFGS: 30 15:35:36 -127.971614 0.150068 BFGS: 31 15:35:36 -127.990768 0.145561 BFGS: 32 15:35:36 -128.008960 0.141877 BFGS: 33 15:35:37 -128.026353 0.136645 BFGS: 34 15:35:37 -128.043076 0.129845 BFGS: 35 15:35:37 -128.059227 0.124626 BFGS: 36 15:35:37 -128.074875 0.134662 BFGS: 37 15:35:37 -128.090063 0.142216 BFGS: 38 15:35:37 -128.104816 0.146995 BFGS: 39 15:35:37 -128.119143 0.148635 BFGS: 40 15:35:37 -128.133047 0.146602 BFGS: 41 15:35:37 -128.146507 0.139917 BFGS: 42 15:35:37 -128.159336 0.126212 BFGS: 43 15:35:37 -128.170929 0.098125 BFGS: 44 15:35:37 -128.177264 0.068352 BFGS: 45 15:35:37 -128.182982 0.055982 BFGS: 46 15:35:38 -128.187858 0.048920 BFGS: 47 15:35:38 -128.190105 0.036427 BFGS: 48 15:35:38 -128.191519 0.027345 BFGS: 49 15:35:38 -128.192829 0.025448 BFGS: 50 15:35:38 -128.193897 0.021485 BFGS: 51 15:35:38 -128.194468 0.022754 BFGS: 52 15:35:39 -128.194815 0.025730 BFGS: 53 15:35:39 -128.195210 0.027033 BFGS: 54 15:35:39 -128.195635 0.025955 BFGS: 55 15:35:39 -128.195903 0.023089 BFGS: 56 15:35:39 -128.196032 0.020751 BFGS: 57 15:35:39 -128.196119 0.019535 BFGS: 58 15:35:39 -128.196230 0.018963 BFGS: 59 15:35:39 -128.196341 0.019445 BFGS: 60 15:35:40 -128.196405 0.020529 BFGS: 61 15:35:40 -128.196441 0.021290 BFGS: 62 15:35:40 -128.196488 0.021785 BFGS: 63 15:35:40 -128.196580 0.021848 BFGS: 64 15:35:40 -128.196737 0.020765 BFGS: 65 15:35:40 -128.196942 0.018042 BFGS: 66 15:35:41 -128.197149 0.014405 BFGS: 67 15:35:41 -128.197367 0.016074 BFGS: 68 15:35:41 -128.197679 0.018348 BFGS: 69 15:35:41 -128.198186 0.019312 BFGS: 70 15:35:41 -128.198869 0.022902 BFGS: 71 15:35:41 -128.199514 0.023206 BFGS: 72 15:35:41 -128.200001 0.025160 BFGS: 73 15:35:41 -128.200477 0.023757 BFGS: 74 15:35:42 -128.201020 0.017572 BFGS: 75 15:35:42 -128.201430 0.008154 BFGS: 76 15:35:42 -128.201582 0.006721 BFGS: 77 15:35:42 -128.201614 0.005680 BFGS: 78 15:35:42 -128.201631 0.004893 BFGS: 79 15:35:42 -128.201667 0.004529 BFGS: 80 15:35:42 -128.201716 0.005094 BFGS: 81 15:35:42 -128.201762 0.003688 BFGS: 82 15:35:42 -128.201782 0.003210 BFGS: 83 15:35:43 -128.201789 0.003307 BFGS: 84 15:35:43 -128.201795 0.003188 BFGS: 85 15:35:43 -128.201804 0.002710 BFGS: 86 15:35:43 -128.201815 0.001923 BFGS: 87 15:35:43 -128.201821 0.001515 BFGS: 88 15:35:43 -128.201824 0.000947 BFGS: 89 15:35:43 -128.201824 0.000649 BFGS: 90 15:35:43 -128.201825 0.000432 BFGS: 91 15:35:43 -128.201825 0.000347 BFGS: 92 15:35:43 -128.201826 0.000332 BFGS: 93 15:35:44 -128.201826 0.000334 BFGS: 94 15:35:44 -128.201826 0.000305 BFGS: 95 15:35:44 -128.201826 0.000243 BFGS: 96 15:35:44 -128.201826 0.000166 BFGS: 97 15:35:44 -128.201826 0.000107 BFGS: 98 15:35:44 -128.201826 0.000076 BFGS: 99 15:35:44 -128.201826 0.000066 BFGS: 100 15:35:44 -128.201826 0.000058 BFGS: 101 15:35:44 -128.201826 0.000049 BFGS: 102 15:35:44 -128.201826 0.000027 BFGS: 103 15:35:45 -128.201826 0.000017 BFGS: 104 15:35:45 -128.201826 0.000017 BFGS: 105 15:35:45 -128.201826 0.000016 BFGS: 106 15:35:45 -128.201826 0.000013 BFGS: 107 15:35:45 -128.201826 0.000007 BFGS: 108 15:35:45 -128.201826 0.000003 BFGS: 109 15:35:46 -128.201826 0.000001 BFGS: 110 15:35:46 -128.201826 0.000000 BFGS: 111 15:35:46 -128.201826 0.000000 BFGS: 112 15:35:46 -128.201826 0.000000 Minimization converged after 112 steps. Maximum force component: 1.296542077132774e-09 eV/Angstrom Maximum stress component: 4.445479117833719e-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 3.46158882e-33 0.00000000e+00] [1.00000000e+00 6.31472994e-01 0.00000000e+00] [3.68527006e-01 3.68527006e-01 7.57362127e-34] [3.68527006e-01 1.76305688e-32 5.00000000e-01] [1.00000000e+00 3.68527006e-01 5.00000000e-01] [6.31472994e-01 6.31472994e-01 5.00000000e-01] [3.68527006e-01 0.00000000e+00 8.08385832e-34] [1.00000000e+00 3.68527006e-01 2.64506168e-33] [6.31472994e-01 6.31472994e-01 0.00000000e+00] [6.31472994e-01 3.05082610e-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([[15.1616468765691, -8.047820419531314e-18, -1.0307839529815233e-37], [-7.58082343828455, 13.130371358317829, -1.8434011410972724e-37], [6.010139815491314e-37, 1.7263539735893878e-36, 8.804096136447454]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.63472137e-27 -6.72483444e-11 1.20807651e-48] [ 5.82387746e-11 3.36241722e-11 1.44691818e-31] [-5.82387746e-11 3.36241722e-11 -7.23459088e-32] [ 1.85594184e-26 6.72483444e-11 -5.78767271e-31] [-5.82387746e-11 -3.36241722e-11 5.78767271e-31] [ 5.82387746e-11 -3.36241722e-11 2.08094497e-49] [-1.24587817e-31 -1.07896215e-31 2.78531754e-69] [ 9.34408631e-32 1.61844322e-31 -3.54270665e-69] [ 5.95343207e-26 -2.32243748e-10 -7.73917870e-10] [ 2.01128986e-10 1.16121874e-10 -7.73917870e-10] [-2.01128986e-10 1.16121874e-10 -7.73917870e-10] [-9.18996496e-27 2.32243748e-10 -7.73917870e-10] [-2.01128986e-10 -1.16121874e-10 -7.73917870e-10] [ 2.01128986e-10 -1.16121874e-10 -7.73917870e-10] [-2.01128986e-10 -1.16121874e-10 7.73917870e-10] [-9.18996496e-27 2.32243748e-10 7.73917870e-10] [ 2.01128986e-10 -1.16121874e-10 7.73917870e-10] [ 2.01128986e-10 1.16121874e-10 7.73917870e-10] [ 3.50393591e-26 -2.32243748e-10 7.73917870e-10] [-2.01128986e-10 1.16121874e-10 7.73917870e-10] [ 4.19330320e-27 1.98849474e-10 -5.23975101e-10] [-1.72208696e-10 -9.94247370e-11 -5.23975101e-10] [ 1.72208696e-10 -9.94247370e-11 -5.23975101e-10] [-3.00426973e-26 -1.98849474e-10 -5.23975101e-10] [ 1.72208696e-10 9.94247370e-11 -5.23975101e-10] [-1.72208696e-10 9.94247370e-11 -5.23975101e-10] [ 1.72208696e-10 9.94247370e-11 5.23975101e-10] [-2.86882648e-26 -1.98849474e-10 5.23975101e-10] [-1.72208696e-10 9.94247370e-11 5.23975101e-10] [-1.72208696e-10 -9.94247370e-11 5.23975101e-10] [ 5.45376590e-26 1.98849474e-10 5.23975101e-10] [ 1.72208696e-10 -9.94247370e-11 5.23975101e-10] [ 4.98351270e-31 -2.15792430e-31 1.29654208e-09] [-3.73763452e-31 3.23688645e-31 1.29654208e-09] [-2.49175635e-31 2.15792430e-31 -1.29654208e-09] [ 4.67204316e-31 -3.77636752e-31 -1.29654208e-09] [ 7.52230614e-27 3.03465003e-11 3.61729544e-32] [-2.62808401e-11 -1.51732501e-11 -3.61729544e-32] [ 2.62808401e-11 -1.51732501e-11 -5.42594316e-32] [-1.05841763e-26 -3.03465003e-11 -1.08518863e-31] [ 2.62808401e-11 1.51732501e-11 -7.23459088e-32] [-2.62808401e-11 1.51732501e-11 7.23459088e-32] [-8.56369676e-11 4.54022574e-29 -4.34075453e-31] [ 4.28184838e-11 -7.41637894e-11 1.04120143e-48] [ 4.28184838e-11 7.41637894e-11 -6.51113179e-31] [ 8.56369676e-11 -4.55641017e-29 -1.08518863e-30] [-4.28184838e-11 7.41637894e-11 -5.78767271e-31] [-4.28184838e-11 -7.41637894e-11 -1.73630181e-30] [ 8.56369676e-11 -4.50246206e-29 -8.68150906e-31] [-4.28184838e-11 7.41637894e-11 -1.15753454e-30] [-4.28184838e-11 -7.41637894e-11 4.52161930e-31] [-8.56369676e-11 4.47009320e-29 8.68150906e-31] [ 4.28184838e-11 -7.41637894e-11 -1.15753454e-30] [ 4.28184838e-11 7.41637894e-11 2.89383635e-31] [-3.07305279e-10 -9.08466072e-10 -5.42594316e-32] [ 9.40407336e-10 1.88098858e-10 -1.80864772e-32] [-6.33102057e-10 7.20367214e-10 4.06945737e-32] [ 3.07305279e-10 9.08466072e-10 -1.84093069e-47] [-9.40407336e-10 -1.88098858e-10 9.77256365e-48] [ 6.33102057e-10 -7.20367214e-10 8.63674323e-48] [-6.33102057e-10 -7.20367214e-10 1.72451938e-47] [-3.07305279e-10 9.08466072e-10 -1.42307984e-47] [ 9.40407336e-10 -1.88098858e-10 -3.01439544e-48] [ 6.33102057e-10 7.20367214e-10 1.26605340e-31] [ 3.07305279e-10 -9.08466072e-10 1.80864772e-32] [-9.40407336e-10 1.88098858e-10 9.94756246e-32] [ 4.89131187e-10 5.98923357e-10 1.80864772e-32] [-7.63248436e-10 1.24138355e-10 1.80864772e-32] [ 2.74117249e-10 -7.23061712e-10 -3.61729544e-32] [-4.89131187e-10 -5.98923357e-10 -3.61729544e-32] [ 7.63248436e-10 -1.24138355e-10 -2.95897039e-48] [-2.74117249e-10 7.23061712e-10 3.61729544e-32] [ 2.74117249e-10 7.23061712e-10 3.61729544e-32] [ 4.89131187e-10 -5.98923357e-10 7.43388096e-48] [-7.63248436e-10 -1.24138355e-10 7.41911381e-48] [-2.74117249e-10 -7.23061712e-10 -1.80864772e-32] [-4.89131187e-10 5.98923357e-10 -7.43388096e-48] [ 7.63248436e-10 1.24138355e-10 -1.17562102e-31] [ 1.75424344e-27 2.79703753e-11 1.74982099e-10] [-2.42230555e-11 -1.39851876e-11 1.74982099e-10] [ 2.42230555e-11 -1.39851876e-11 1.74982099e-10] [-1.75424344e-27 -2.79703753e-11 1.74982099e-10] [ 2.42230555e-11 1.39851876e-11 1.74982099e-10] [-2.42230555e-11 1.39851876e-11 1.74982099e-10] [ 2.42230555e-11 1.39851876e-11 -1.74982099e-10] [-1.75424344e-27 -2.79703753e-11 -1.74982099e-10] [-2.42230555e-11 1.39851876e-11 -1.74982099e-10] [-2.42230555e-11 -1.39851876e-11 -1.74982099e-10] [ 1.75424344e-27 2.79703753e-11 -1.74982099e-10] [ 2.42230555e-11 -1.39851876e-11 -1.74982099e-10]] stress = [-4.44547912e-12 -4.44547912e-12 -1.94542977e-12 -3.55416364e-35 -3.07799600e-34 -1.29015029e-27] energy per atom = -1.3934981092197702 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0