element(s): ['Mn'] AFLOW prototype label: A_cI58_217_ac2g Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3576', '0.17674192', '0.86113268', '0.45245414', '0.092385884', '0.7173459'] model name: MEAM_LAMMPS_ChoiKimSeol_2017_NiMn__MO_348689608050_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.17674192 0.17674192 0.17674192] [0.36113268 0.36113268 0.95245414] [0.09238588 0.09238588 0.7173459 ]] spacegroup = 217 cell = [[10.3576, 0, 0], [0, 10.3576, 0], [0, 0, 10.3576]] ========================================= Step Time Energy fmax BFGS: 0 18:16:05 -132.313517 2.3130 BFGS: 1 18:16:05 -132.544923 2.3119 BFGS: 2 18:16:05 -132.894941 2.3101 BFGS: 3 18:16:05 -133.244764 2.3082 BFGS: 4 18:16:05 -133.594378 2.3063 BFGS: 5 18:16:05 -133.943765 2.3042 BFGS: 6 18:16:05 -134.292911 2.3020 BFGS: 7 18:16:05 -134.641799 2.2998 BFGS: 8 18:16:06 -134.990413 2.2974 BFGS: 9 18:16:06 -135.338735 2.2949 BFGS: 10 18:16:06 -135.686748 2.2923 BFGS: 11 18:16:06 -136.034435 2.2896 BFGS: 12 18:16:06 -136.381778 2.2868 BFGS: 13 18:16:06 -136.728758 2.2839 BFGS: 14 18:16:06 -137.075358 2.2809 BFGS: 15 18:16:06 -137.421557 2.2777 BFGS: 16 18:16:06 -137.767337 2.2745 BFGS: 17 18:16:06 -138.112678 2.2711 BFGS: 18 18:16:06 -138.457561 2.2676 BFGS: 19 18:16:06 -138.801964 2.2640 BFGS: 20 18:16:06 -139.145868 2.2603 BFGS: 21 18:16:06 -139.489251 2.2564 BFGS: 22 18:16:06 -139.832092 2.2524 BFGS: 23 18:16:06 -140.174369 2.2483 BFGS: 24 18:16:06 -140.516061 2.2441 BFGS: 25 18:16:06 -140.857145 2.2398 BFGS: 26 18:16:06 -141.197598 2.2353 BFGS: 27 18:16:06 -141.537398 2.2307 BFGS: 28 18:16:06 -141.876521 2.2259 BFGS: 29 18:16:06 -142.214944 2.2210 BFGS: 30 18:16:07 -142.552642 2.2160 BFGS: 31 18:16:07 -142.889593 2.2109 BFGS: 32 18:16:07 -143.225770 2.2056 BFGS: 33 18:16:07 -143.561150 2.2001 BFGS: 34 18:16:07 -143.895708 2.1946 BFGS: 35 18:16:07 -144.229418 2.1889 BFGS: 36 18:16:07 -144.562256 2.1830 BFGS: 37 18:16:07 -144.894194 2.1770 BFGS: 38 18:16:07 -145.225209 2.1709 BFGS: 39 18:16:07 -145.555273 2.1646 BFGS: 40 18:16:07 -145.884360 2.1581 BFGS: 41 18:16:07 -146.212445 2.1515 BFGS: 42 18:16:07 -146.539500 2.1448 BFGS: 43 18:16:08 -146.865498 2.1379 BFGS: 44 18:16:08 -147.190414 2.1309 BFGS: 45 18:16:08 -147.514220 2.1237 BFGS: 46 18:16:08 -147.836890 2.1163 BFGS: 47 18:16:08 -148.158395 2.1088 BFGS: 48 18:16:08 -148.478709 2.1011 BFGS: 49 18:16:08 -148.797805 2.0933 BFGS: 50 18:16:08 -149.115656 2.0853 BFGS: 51 18:16:08 -149.432233 2.0771 BFGS: 52 18:16:08 -149.747510 2.0688 BFGS: 53 18:16:08 -150.061459 2.0603 BFGS: 54 18:16:08 -150.374053 2.0517 BFGS: 55 18:16:08 -150.685264 2.0428 BFGS: 56 18:16:08 -150.995065 2.0338 BFGS: 57 18:16:08 -151.303427 2.0247 BFGS: 58 18:16:08 -151.610323 2.0153 BFGS: 59 18:16:09 -151.915726 2.0058 BFGS: 60 18:16:09 -152.219608 1.9962 BFGS: 61 18:16:09 -152.521941 1.9863 BFGS: 62 18:16:09 -152.822698 1.9763 BFGS: 63 18:16:09 -153.121851 1.9661 BFGS: 64 18:16:09 -153.419373 1.9557 BFGS: 65 18:16:09 -153.715235 1.9451 BFGS: 66 18:16:09 -154.009411 1.9344 BFGS: 67 18:16:09 -154.301873 1.9235 BFGS: 68 18:16:09 -154.592594 1.9124 BFGS: 69 18:16:09 -154.881545 1.9011 BFGS: 70 18:16:09 -155.168753 1.8918 BFGS: 71 18:16:09 -155.454234 1.8829 BFGS: 72 18:16:09 -155.737998 1.8736 BFGS: 73 18:16:09 -156.020051 1.8636 BFGS: 74 18:16:09 -156.300357 1.8527 BFGS: 75 18:16:09 -156.578843 1.8408 BFGS: 76 18:16:09 -156.855415 1.8281 BFGS: 77 18:16:09 -157.129979 1.8146 BFGS: 78 18:16:09 -157.402458 1.8006 BFGS: 79 18:16:09 -157.672793 1.7862 BFGS: 80 18:16:09 -157.940944 1.7716 BFGS: 81 18:16:10 -158.206884 1.7568 BFGS: 82 18:16:10 -158.470593 1.7418 BFGS: 83 18:16:10 -158.732055 1.7268 BFGS: 84 18:16:10 -158.991255 1.7118 BFGS: 85 18:16:10 -159.248179 1.6966 BFGS: 86 18:16:10 -159.502810 1.6814 BFGS: 87 18:16:10 -159.755132 1.6661 BFGS: 88 18:16:10 -160.005129 1.6507 BFGS: 89 18:16:10 -160.252781 1.6352 BFGS: 90 18:16:10 -160.498069 1.6196 BFGS: 91 18:16:10 -160.740973 1.6038 BFGS: 92 18:16:10 -160.981471 1.5879 BFGS: 93 18:16:10 -161.219539 1.5718 BFGS: 94 18:16:10 -161.455152 1.5555 BFGS: 95 18:16:10 -161.688283 1.5390 BFGS: 96 18:16:10 -161.918904 1.5223 BFGS: 97 18:16:10 -162.146985 1.5053 BFGS: 98 18:16:10 -162.372507 1.4884 BFGS: 99 18:16:10 -162.595496 1.4712 BFGS: 100 18:16:10 -162.815887 1.4536 BFGS: 101 18:16:10 -163.033598 1.4354 BFGS: 102 18:16:11 -163.248564 1.4169 BFGS: 103 18:16:11 -163.460739 1.3981 BFGS: 104 18:16:11 -163.670090 1.3791 BFGS: 105 18:16:11 -163.876594 1.3599 BFGS: 106 18:16:11 -164.080229 1.3406 BFGS: 107 18:16:11 -164.280973 1.3211 BFGS: 108 18:16:11 -164.478801 1.3014 BFGS: 109 18:16:11 -164.673682 1.2815 BFGS: 110 18:16:11 -164.865582 1.2614 BFGS: 111 18:16:11 -165.054461 1.2410 BFGS: 112 18:16:11 -165.240277 1.2203 BFGS: 113 18:16:12 -165.422985 1.1994 BFGS: 114 18:16:12 -165.602539 1.1781 BFGS: 115 18:16:12 -165.778891 1.1566 BFGS: 116 18:16:12 -165.951996 1.1347 BFGS: 117 18:16:12 -166.121807 1.1126 BFGS: 118 18:16:12 -166.288277 1.0901 BFGS: 119 18:16:12 -166.451362 1.0674 BFGS: 120 18:16:12 -166.611017 1.0444 BFGS: 121 18:16:13 -166.767196 1.0210 BFGS: 122 18:16:13 -166.919855 0.9974 BFGS: 123 18:16:13 -167.068948 0.9735 BFGS: 124 18:16:13 -167.214431 0.9493 BFGS: 125 18:16:13 -167.356256 0.9247 BFGS: 126 18:16:13 -167.494376 0.8999 BFGS: 127 18:16:14 -167.628746 0.8747 BFGS: 128 18:16:14 -167.759315 0.8493 BFGS: 129 18:16:14 -167.886037 0.8235 BFGS: 130 18:16:14 -168.008862 0.7974 BFGS: 131 18:16:14 -168.127741 0.7710 BFGS: 132 18:16:14 -168.242624 0.7442 BFGS: 133 18:16:14 -168.353460 0.7171 BFGS: 134 18:16:14 -168.460199 0.6897 BFGS: 135 18:16:15 -168.562789 0.6620 BFGS: 136 18:16:15 -168.661177 0.6339 BFGS: 137 18:16:15 -168.755312 0.6054 BFGS: 138 18:16:15 -168.845140 0.5766 BFGS: 139 18:16:15 -168.930608 0.5475 BFGS: 140 18:16:15 -169.011661 0.5180 BFGS: 141 18:16:15 -169.088246 0.4882 BFGS: 142 18:16:15 -169.160306 0.4580 BFGS: 143 18:16:16 -169.227786 0.4274 BFGS: 144 18:16:16 -169.290631 0.3965 BFGS: 145 18:16:16 -169.348783 0.3652 BFGS: 146 18:16:16 -169.402186 0.3335 BFGS: 147 18:16:16 -169.450783 0.3015 BFGS: 148 18:16:16 -169.494515 0.2691 BFGS: 149 18:16:16 -169.533324 0.2362 BFGS: 150 18:16:16 -169.567154 0.2030 BFGS: 151 18:16:16 -169.595945 0.1694 BFGS: 152 18:16:16 -169.619642 0.1354 BFGS: 153 18:16:16 -169.638188 0.1010 BFGS: 154 18:16:16 -169.651533 0.0662 BFGS: 155 18:16:16 -169.659642 0.0310 BFGS: 156 18:16:17 -169.662540 0.0239 BFGS: 157 18:16:17 -169.662784 0.0230 BFGS: 158 18:16:17 -169.666370 0.0097 BFGS: 159 18:16:17 -169.666690 0.0082 BFGS: 160 18:16:17 -169.666754 0.0073 BFGS: 161 18:16:17 -169.666782 0.0062 BFGS: 162 18:16:17 -169.666841 0.0030 BFGS: 163 18:16:17 -169.666867 0.0025 BFGS: 164 18:16:17 -169.666875 0.0026 BFGS: 165 18:16:17 -169.666878 0.0025 BFGS: 166 18:16:17 -169.666882 0.0023 BFGS: 167 18:16:17 -169.666887 0.0017 BFGS: 168 18:16:17 -169.666891 0.0011 BFGS: 169 18:16:17 -169.666892 0.0009 BFGS: 170 18:16:17 -169.666893 0.0007 BFGS: 171 18:16:17 -169.666893 0.0004 BFGS: 172 18:16:17 -169.666894 0.0002 BFGS: 173 18:16:17 -169.666894 0.0001 BFGS: 174 18:16:17 -169.666894 0.0001 BFGS: 175 18:16:17 -169.666894 0.0001 BFGS: 176 18:16:17 -169.666894 0.0001 BFGS: 177 18:16:17 -169.666894 0.0000 BFGS: 178 18:16:17 -169.666894 0.0000 BFGS: 179 18:16:17 -169.666894 0.0000 BFGS: 180 18:16:17 -169.666894 0.0000 BFGS: 181 18:16:17 -169.666894 0.0000 BFGS: 182 18:16:17 -169.666894 0.0000 Minimization converged after 182 steps. Maximum force component: 6.645671653047132e-10 eV/Angstrom Maximum stress component: 5.2588915734463156e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[3.59615536e-33 3.59506923e-33 3.59506923e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.81420448e-01 1.81420448e-01 1.81420448e-01] [8.18579552e-01 8.18579552e-01 1.81420448e-01] [8.18579552e-01 1.81420448e-01 8.18579552e-01] [1.81420448e-01 8.18579552e-01 8.18579552e-01] [6.81420448e-01 6.81420448e-01 6.81420448e-01] [3.18579552e-01 3.18579552e-01 6.81420448e-01] [3.18579552e-01 6.81420448e-01 3.18579552e-01] [6.81420448e-01 3.18579552e-01 3.18579552e-01] [3.55504248e-01 3.55504248e-01 9.64882519e-01] [6.44495752e-01 6.44495752e-01 9.64882519e-01] [6.44495752e-01 3.55504248e-01 3.51174809e-02] [3.55504248e-01 6.44495752e-01 3.51174809e-02] [9.64882519e-01 3.55504248e-01 3.55504248e-01] [9.64882519e-01 6.44495752e-01 6.44495752e-01] [3.51174809e-02 6.44495752e-01 3.55504248e-01] [3.51174809e-02 3.55504248e-01 6.44495752e-01] [3.55504248e-01 9.64882519e-01 3.55504248e-01] [6.44495752e-01 9.64882519e-01 6.44495752e-01] [3.55504248e-01 3.51174809e-02 6.44495752e-01] [6.44495752e-01 3.51174809e-02 3.55504248e-01] [8.55504248e-01 8.55504248e-01 4.64882519e-01] [1.44495752e-01 1.44495752e-01 4.64882519e-01] [1.44495752e-01 8.55504248e-01 5.35117481e-01] [8.55504248e-01 1.44495752e-01 5.35117481e-01] [4.64882519e-01 8.55504248e-01 8.55504248e-01] [4.64882519e-01 1.44495752e-01 1.44495752e-01] [5.35117481e-01 1.44495752e-01 8.55504248e-01] [5.35117481e-01 8.55504248e-01 1.44495752e-01] [8.55504248e-01 4.64882519e-01 8.55504248e-01] [1.44495752e-01 4.64882519e-01 1.44495752e-01] [8.55504248e-01 5.35117481e-01 1.44495752e-01] [1.44495752e-01 5.35117481e-01 8.55504248e-01] [8.92347467e-02 8.92347467e-02 7.20252727e-01] [9.10765253e-01 9.10765253e-01 7.20252727e-01] [9.10765253e-01 8.92347467e-02 2.79747273e-01] [8.92347467e-02 9.10765253e-01 2.79747273e-01] [7.20252727e-01 8.92347467e-02 8.92347467e-02] [7.20252727e-01 9.10765253e-01 9.10765253e-01] [2.79747273e-01 9.10765253e-01 8.92347467e-02] [2.79747273e-01 8.92347467e-02 9.10765253e-01] [8.92347467e-02 7.20252727e-01 8.92347467e-02] [9.10765253e-01 7.20252727e-01 9.10765253e-01] [8.92347467e-02 2.79747273e-01 9.10765253e-01] [9.10765253e-01 2.79747273e-01 8.92347467e-02] [5.89234747e-01 5.89234747e-01 2.20252727e-01] [4.10765253e-01 4.10765253e-01 2.20252727e-01] [4.10765253e-01 5.89234747e-01 7.79747273e-01] [5.89234747e-01 4.10765253e-01 7.79747273e-01] [2.20252727e-01 5.89234747e-01 5.89234747e-01] [2.20252727e-01 4.10765253e-01 4.10765253e-01] [7.79747273e-01 4.10765253e-01 5.89234747e-01] [7.79747273e-01 5.89234747e-01 4.10765253e-01] [5.89234747e-01 2.20252727e-01 5.89234747e-01] [4.10765253e-01 2.20252727e-01 4.10765253e-01] [5.89234747e-01 7.79747273e-01 4.10765253e-01] [4.10765253e-01 7.79747273e-01 5.89234747e-01]] cellpar = Cell([[8.968903678324265, 4.2897619408637045e-32, 7.586415559544834e-34], [-1.413238786682699e-31, 8.968903678324265, -7.128951627954328e-18], [1.368255889349511e-32, -7.128951627954326e-18, 8.968903678324265]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.36502608e-10 3.36502608e-10 3.36502608e-10] [-3.36502608e-10 -3.36502608e-10 3.36502608e-10] [-3.36502608e-10 3.36502608e-10 -3.36502608e-10] [ 3.36502608e-10 -3.36502608e-10 -3.36502608e-10] [ 3.36502608e-10 3.36502608e-10 3.36502608e-10] [-3.36502608e-10 -3.36502608e-10 3.36502608e-10] [-3.36502608e-10 3.36502608e-10 -3.36502608e-10] [ 3.36502608e-10 -3.36502608e-10 -3.36502608e-10] [-3.31086973e-10 -3.31086973e-10 -6.64567165e-10] [ 3.31086973e-10 3.31086973e-10 -6.64567165e-10] [ 3.31086973e-10 -3.31086973e-10 6.64567165e-10] [-3.31086973e-10 3.31086973e-10 6.64567165e-10] [-6.64567165e-10 -3.31086973e-10 -3.31086973e-10] [-6.64567165e-10 3.31086973e-10 3.31086973e-10] [ 6.64567165e-10 3.31086973e-10 -3.31086973e-10] [ 6.64567165e-10 -3.31086973e-10 3.31086973e-10] [-3.31086973e-10 -6.64567165e-10 -3.31086973e-10] [ 3.31086973e-10 -6.64567165e-10 3.31086973e-10] [-3.31086973e-10 6.64567165e-10 3.31086973e-10] [ 3.31086973e-10 6.64567165e-10 -3.31086973e-10] [-3.31086973e-10 -3.31086973e-10 -6.64567165e-10] [ 3.31086973e-10 3.31086973e-10 -6.64567165e-10] [ 3.31086973e-10 -3.31086973e-10 6.64567165e-10] [-3.31086973e-10 3.31086973e-10 6.64567165e-10] [-6.64567165e-10 -3.31086973e-10 -3.31086973e-10] [-6.64567165e-10 3.31086973e-10 3.31086973e-10] [ 6.64567165e-10 3.31086973e-10 -3.31086973e-10] [ 6.64567165e-10 -3.31086973e-10 3.31086973e-10] [-3.31086973e-10 -6.64567165e-10 -3.31086973e-10] [ 3.31086973e-10 -6.64567165e-10 3.31086973e-10] [-3.31086973e-10 6.64567165e-10 3.31086973e-10] [ 3.31086973e-10 6.64567165e-10 -3.31086973e-10] [-1.23217276e-10 -1.23217276e-10 6.42876100e-11] [ 1.23217276e-10 1.23217276e-10 6.42876100e-11] [ 1.23217276e-10 -1.23217276e-10 -6.42876100e-11] [-1.23217276e-10 1.23217276e-10 -6.42876100e-11] [ 6.42876100e-11 -1.23217276e-10 -1.23217276e-10] [ 6.42876100e-11 1.23217276e-10 1.23217276e-10] [-6.42876100e-11 1.23217276e-10 -1.23217276e-10] [-6.42876100e-11 -1.23217276e-10 1.23217276e-10] [-1.23217276e-10 6.42876100e-11 -1.23217276e-10] [ 1.23217276e-10 6.42876100e-11 1.23217276e-10] [-1.23217276e-10 -6.42876100e-11 1.23217276e-10] [ 1.23217276e-10 -6.42876100e-11 -1.23217276e-10] [-1.23217276e-10 -1.23217276e-10 6.42876100e-11] [ 1.23217276e-10 1.23217276e-10 6.42876100e-11] [ 1.23217276e-10 -1.23217276e-10 -6.42876100e-11] [-1.23217276e-10 1.23217276e-10 -6.42876100e-11] [ 6.42876100e-11 -1.23217276e-10 -1.23217276e-10] [ 6.42876100e-11 1.23217276e-10 1.23217276e-10] [-6.42876100e-11 1.23217276e-10 -1.23217276e-10] [-6.42876100e-11 -1.23217276e-10 1.23217276e-10] [-1.23217276e-10 6.42876100e-11 -1.23217276e-10] [ 1.23217276e-10 6.42876100e-11 1.23217276e-10] [-1.23217276e-10 -6.42876100e-11 1.23217276e-10] [ 1.23217276e-10 -6.42876100e-11 -1.23217276e-10]] stress = [ 5.25889157e-11 5.25889157e-11 5.25889157e-11 -3.80445293e-28 -4.08611393e-34 -4.94992076e-51] energy per atom = -2.9252912721192703 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0