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_CoMn__MO_808662295149_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 18:16:06 -132.344987 2.3168 BFGS: 1 18:16:06 -132.576542 2.3157 BFGS: 2 18:16:06 -132.926174 2.3138 BFGS: 3 18:16:06 -133.275574 2.3119 BFGS: 4 18:16:06 -133.624727 2.3099 BFGS: 5 18:16:06 -133.973616 2.3078 BFGS: 6 18:16:06 -134.322225 2.3055 BFGS: 7 18:16:06 -134.670538 2.3032 BFGS: 8 18:16:06 -135.018538 2.3008 BFGS: 9 18:16:06 -135.366208 2.2983 BFGS: 10 18:16:06 -135.713532 2.2956 BFGS: 11 18:16:06 -136.060491 2.2929 BFGS: 12 18:16:06 -136.407068 2.2900 BFGS: 13 18:16:06 -136.753246 2.2870 BFGS: 14 18:16:06 -137.099006 2.2840 BFGS: 15 18:16:06 -137.444330 2.2808 BFGS: 16 18:16:06 -137.789201 2.2775 BFGS: 17 18:16:06 -138.133598 2.2741 BFGS: 18 18:16:06 -138.477503 2.2705 BFGS: 19 18:16:06 -138.820897 2.2669 BFGS: 20 18:16:07 -139.163762 2.2631 BFGS: 21 18:16:07 -139.506076 2.2592 BFGS: 22 18:16:07 -139.847821 2.2552 BFGS: 23 18:16:07 -140.188976 2.2511 BFGS: 24 18:16:07 -140.529522 2.2468 BFGS: 25 18:16:07 -140.869437 2.2424 BFGS: 26 18:16:07 -141.208702 2.2379 BFGS: 27 18:16:07 -141.547296 2.2333 BFGS: 28 18:16:07 -141.885197 2.2285 BFGS: 29 18:16:07 -142.222384 2.2236 BFGS: 30 18:16:07 -142.558837 2.2186 BFGS: 31 18:16:07 -142.894533 2.2134 BFGS: 32 18:16:07 -143.229451 2.2082 BFGS: 33 18:16:07 -143.563558 2.2022 BFGS: 34 18:16:07 -143.896632 2.1948 BFGS: 35 18:16:07 -144.228550 2.1864 BFGS: 36 18:16:07 -144.559366 2.1787 BFGS: 37 18:16:07 -144.889141 2.1716 BFGS: 38 18:16:07 -145.217908 2.1647 BFGS: 39 18:16:07 -145.545684 2.1581 BFGS: 40 18:16:07 -145.872474 2.1516 BFGS: 41 18:16:07 -146.198279 2.1452 BFGS: 42 18:16:07 -146.523092 2.1389 BFGS: 43 18:16:07 -146.846905 2.1325 BFGS: 44 18:16:07 -147.169705 2.1261 BFGS: 45 18:16:07 -147.491478 2.1196 BFGS: 46 18:16:07 -147.812207 2.1130 BFGS: 47 18:16:07 -148.131874 2.1062 BFGS: 48 18:16:07 -148.450456 2.0993 BFGS: 49 18:16:07 -148.767932 2.0922 BFGS: 50 18:16:07 -149.084274 2.0849 BFGS: 51 18:16:07 -149.399458 2.0774 BFGS: 52 18:16:07 -149.713454 2.0697 BFGS: 53 18:16:07 -150.026232 2.0618 BFGS: 54 18:16:07 -150.337762 2.0536 BFGS: 55 18:16:08 -150.647890 2.0434 BFGS: 56 18:16:08 -150.956317 2.0330 BFGS: 57 18:16:08 -151.263161 2.0232 BFGS: 58 18:16:08 -151.568511 2.0137 BFGS: 59 18:16:08 -151.872421 2.0044 BFGS: 60 18:16:08 -152.174857 1.9936 BFGS: 61 18:16:08 -152.475681 1.9823 BFGS: 62 18:16:08 -152.774944 1.9716 BFGS: 63 18:16:08 -153.072673 1.9611 BFGS: 64 18:16:08 -153.368875 1.9508 BFGS: 65 18:16:08 -153.663550 1.9406 BFGS: 66 18:16:08 -153.956685 1.9304 BFGS: 67 18:16:08 -154.248261 1.9201 BFGS: 68 18:16:08 -154.538253 1.9098 BFGS: 69 18:16:08 -154.826634 1.8993 BFGS: 70 18:16:08 -155.113372 1.8886 BFGS: 71 18:16:08 -155.398434 1.8777 BFGS: 72 18:16:08 -155.681722 1.8652 BFGS: 73 18:16:08 -155.963050 1.8524 BFGS: 74 18:16:08 -156.242449 1.8398 BFGS: 75 18:16:08 -156.519942 1.8274 BFGS: 76 18:16:08 -156.795533 1.8151 BFGS: 77 18:16:08 -157.069223 1.8027 BFGS: 78 18:16:08 -157.340999 1.7903 BFGS: 79 18:16:08 -157.610846 1.7778 BFGS: 80 18:16:08 -157.878743 1.7651 BFGS: 81 18:16:08 -158.144663 1.7523 BFGS: 82 18:16:08 -158.408576 1.7391 BFGS: 83 18:16:08 -158.670449 1.7258 BFGS: 84 18:16:08 -158.930249 1.7122 BFGS: 85 18:16:08 -159.187869 1.6972 BFGS: 86 18:16:08 -159.443180 1.6821 BFGS: 87 18:16:08 -159.696198 1.6671 BFGS: 88 18:16:08 -159.946818 1.6509 BFGS: 89 18:16:08 -160.194973 1.6350 BFGS: 90 18:16:08 -160.440717 1.6191 BFGS: 91 18:16:09 -160.683950 1.6028 BFGS: 92 18:16:09 -160.924684 1.5868 BFGS: 93 18:16:09 -161.162986 1.5710 BFGS: 94 18:16:09 -161.398886 1.5552 BFGS: 95 18:16:09 -161.632386 1.5393 BFGS: 96 18:16:09 -161.863451 1.5229 BFGS: 97 18:16:09 -162.092045 1.5063 BFGS: 98 18:16:09 -162.318137 1.4895 BFGS: 99 18:16:09 -162.541687 1.4724 BFGS: 100 18:16:09 -162.762650 1.4551 BFGS: 101 18:16:09 -162.980978 1.4375 BFGS: 102 18:16:09 -163.196618 1.4195 BFGS: 103 18:16:09 -163.409495 1.4008 BFGS: 104 18:16:09 -163.619499 1.3819 BFGS: 105 18:16:09 -163.826608 1.3627 BFGS: 106 18:16:09 -164.030799 1.3434 BFGS: 107 18:16:09 -164.232045 1.3239 BFGS: 108 18:16:09 -164.430314 1.3042 BFGS: 109 18:16:09 -164.625576 1.2842 BFGS: 110 18:16:09 -164.817795 1.2640 BFGS: 111 18:16:09 -165.006936 1.2436 BFGS: 112 18:16:09 -165.192960 1.2229 BFGS: 113 18:16:09 -165.375827 1.2019 BFGS: 114 18:16:10 -165.555495 1.1806 BFGS: 115 18:16:10 -165.731920 1.1590 BFGS: 116 18:16:10 -165.905058 1.1371 BFGS: 117 18:16:10 -166.074855 1.1145 BFGS: 118 18:16:10 -166.241158 1.0912 BFGS: 119 18:16:10 -166.403937 1.0679 BFGS: 120 18:16:10 -166.563189 1.0445 BFGS: 121 18:16:10 -166.718900 1.0210 BFGS: 122 18:16:10 -166.871046 0.9973 BFGS: 123 18:16:10 -167.019598 0.9734 BFGS: 124 18:16:10 -167.164519 0.9492 BFGS: 125 18:16:10 -167.305769 0.9247 BFGS: 126 18:16:10 -167.443306 0.9000 BFGS: 127 18:16:10 -167.577082 0.8749 BFGS: 128 18:16:10 -167.707050 0.8495 BFGS: 129 18:16:10 -167.833160 0.8237 BFGS: 130 18:16:10 -167.955362 0.7977 BFGS: 131 18:16:10 -168.073603 0.7712 BFGS: 132 18:16:10 -168.187832 0.7444 BFGS: 133 18:16:10 -168.297996 0.7173 BFGS: 134 18:16:10 -168.404042 0.6898 BFGS: 135 18:16:10 -168.505919 0.6619 BFGS: 136 18:16:10 -168.603573 0.6337 BFGS: 137 18:16:10 -168.696953 0.6052 BFGS: 138 18:16:10 -168.786005 0.5763 BFGS: 139 18:16:10 -168.870679 0.5471 BFGS: 140 18:16:10 -168.950921 0.5175 BFGS: 141 18:16:10 -169.026681 0.4875 BFGS: 142 18:16:10 -169.097905 0.4572 BFGS: 143 18:16:10 -169.164540 0.4265 BFGS: 144 18:16:11 -169.226533 0.3955 BFGS: 145 18:16:11 -169.283831 0.3641 BFGS: 146 18:16:11 -169.336380 0.3323 BFGS: 147 18:16:11 -169.384125 0.3002 BFGS: 148 18:16:11 -169.427011 0.2677 BFGS: 149 18:16:11 -169.464984 0.2348 BFGS: 150 18:16:11 -169.497989 0.2015 BFGS: 151 18:16:11 -169.525973 0.1679 BFGS: 152 18:16:11 -169.548880 0.1338 BFGS: 153 18:16:11 -169.566659 0.0994 BFGS: 154 18:16:11 -169.579264 0.0646 BFGS: 155 18:16:11 -169.586659 0.0293 BFGS: 156 18:16:11 -169.588893 0.0196 BFGS: 157 18:16:11 -169.589068 0.0189 BFGS: 158 18:16:11 -169.591483 0.0073 BFGS: 159 18:16:12 -169.591668 0.0076 BFGS: 160 18:16:12 -169.591720 0.0069 BFGS: 161 18:16:12 -169.591761 0.0057 BFGS: 162 18:16:12 -169.591839 0.0037 BFGS: 163 18:16:12 -169.591884 0.0026 BFGS: 164 18:16:12 -169.591899 0.0025 BFGS: 165 18:16:12 -169.591902 0.0024 BFGS: 166 18:16:12 -169.591905 0.0022 BFGS: 167 18:16:12 -169.591909 0.0017 BFGS: 168 18:16:12 -169.591913 0.0010 BFGS: 169 18:16:12 -169.591914 0.0006 BFGS: 170 18:16:12 -169.591914 0.0006 BFGS: 171 18:16:12 -169.591915 0.0005 BFGS: 172 18:16:13 -169.591915 0.0003 BFGS: 173 18:16:13 -169.591915 0.0002 BFGS: 174 18:16:13 -169.591915 0.0001 BFGS: 175 18:16:13 -169.591915 0.0001 BFGS: 176 18:16:13 -169.591916 0.0001 BFGS: 177 18:16:13 -169.591916 0.0000 BFGS: 178 18:16:13 -169.591916 0.0000 BFGS: 179 18:16:13 -169.591916 0.0000 BFGS: 180 18:16:13 -169.591916 0.0000 BFGS: 181 18:16:13 -169.591916 0.0000 BFGS: 182 18:16:13 -169.591916 0.0000 Minimization converged after 182 steps. Maximum force component: 7.191833409970033e-10 eV/Angstrom Maximum stress component: 5.846274529043119e-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 = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.18148006 0.18148006 0.18148006] [0.81851994 0.81851994 0.18148006] [0.81851994 0.18148006 0.81851994] [0.18148006 0.81851994 0.81851994] [0.68148006 0.68148006 0.68148006] [0.31851994 0.31851994 0.68148006] [0.31851994 0.68148006 0.31851994] [0.68148006 0.31851994 0.31851994] [0.35548225 0.35548225 0.9649173 ] [0.64451775 0.64451775 0.9649173 ] [0.64451775 0.35548225 0.0350827 ] [0.35548225 0.64451775 0.0350827 ] [0.9649173 0.35548225 0.35548225] [0.9649173 0.64451775 0.64451775] [0.0350827 0.64451775 0.35548225] [0.0350827 0.35548225 0.64451775] [0.35548225 0.9649173 0.35548225] [0.64451775 0.9649173 0.64451775] [0.35548225 0.0350827 0.64451775] [0.64451775 0.0350827 0.35548225] [0.85548225 0.85548225 0.4649173 ] [0.14451775 0.14451775 0.4649173 ] [0.14451775 0.85548225 0.5350827 ] [0.85548225 0.14451775 0.5350827 ] [0.4649173 0.85548225 0.85548225] [0.4649173 0.14451775 0.14451775] [0.5350827 0.14451775 0.85548225] [0.5350827 0.85548225 0.14451775] [0.85548225 0.4649173 0.85548225] [0.14451775 0.4649173 0.14451775] [0.85548225 0.5350827 0.14451775] [0.14451775 0.5350827 0.85548225] [0.08923855 0.08923855 0.72025736] [0.91076145 0.91076145 0.72025736] [0.91076145 0.08923855 0.27974264] [0.08923855 0.91076145 0.27974264] [0.72025736 0.08923855 0.08923855] [0.72025736 0.91076145 0.91076145] [0.27974264 0.91076145 0.08923855] [0.27974264 0.08923855 0.91076145] [0.08923855 0.72025736 0.08923855] [0.91076145 0.72025736 0.91076145] [0.08923855 0.27974264 0.91076145] [0.91076145 0.27974264 0.08923855] [0.58923855 0.58923855 0.22025736] [0.41076145 0.41076145 0.22025736] [0.41076145 0.58923855 0.77974264] [0.58923855 0.41076145 0.77974264] [0.22025736 0.58923855 0.58923855] [0.22025736 0.41076145 0.41076145] [0.77974264 0.41076145 0.58923855] [0.77974264 0.58923855 0.41076145] [0.58923855 0.22025736 0.58923855] [0.41076145 0.22025736 0.41076145] [0.58923855 0.77974264 0.41076145] [0.41076145 0.77974264 0.58923855]] cellpar = Cell([[8.969294321154994, 4.0995931166398177e-32, 2.5525548802128846e-32], [3.322009363602878e-32, 8.969294321154994, 4.858877669584361e-18], [-2.8643658178231174e-32, 4.858877669584405e-18, 8.969294321154994]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.39372416e-11 2.39372416e-11 2.39372416e-11] [-2.39372416e-11 -2.39372416e-11 2.39372416e-11] [-2.39372416e-11 2.39372416e-11 -2.39372416e-11] [ 2.39372416e-11 -2.39372416e-11 -2.39372416e-11] [ 2.39372416e-11 2.39372416e-11 2.39372416e-11] [-2.39372416e-11 -2.39372416e-11 2.39372416e-11] [-2.39372416e-11 2.39372416e-11 -2.39372416e-11] [ 2.39372416e-11 -2.39372416e-11 -2.39372416e-11] [-4.60200029e-11 -4.60200029e-11 -3.24455731e-10] [ 4.60200029e-11 4.60200029e-11 -3.24455731e-10] [ 4.60200029e-11 -4.60200029e-11 3.24455731e-10] [-4.60200029e-11 4.60200029e-11 3.24455731e-10] [-3.24455731e-10 -4.60200029e-11 -4.60200029e-11] [-3.24455731e-10 4.60200029e-11 4.60200029e-11] [ 3.24455731e-10 4.60200029e-11 -4.60200029e-11] [ 3.24455731e-10 -4.60200029e-11 4.60200029e-11] [-4.60200029e-11 -3.24455731e-10 -4.60200029e-11] [ 4.60200029e-11 -3.24455731e-10 4.60200029e-11] [-4.60200029e-11 3.24455731e-10 4.60200029e-11] [ 4.60200029e-11 3.24455731e-10 -4.60200029e-11] [-4.60200029e-11 -4.60200029e-11 -3.24455731e-10] [ 4.60200029e-11 4.60200029e-11 -3.24455731e-10] [ 4.60200029e-11 -4.60200029e-11 3.24455731e-10] [-4.60200029e-11 4.60200029e-11 3.24455731e-10] [-3.24455731e-10 -4.60200029e-11 -4.60200029e-11] [-3.24455731e-10 4.60200029e-11 4.60200029e-11] [ 3.24455731e-10 4.60200029e-11 -4.60200029e-11] [ 3.24455731e-10 -4.60200029e-11 4.60200029e-11] [-4.60200029e-11 -3.24455731e-10 -4.60200029e-11] [ 4.60200029e-11 -3.24455731e-10 4.60200029e-11] [-4.60200029e-11 3.24455731e-10 4.60200029e-11] [ 4.60200029e-11 3.24455731e-10 -4.60200029e-11] [-7.19183341e-10 -7.19183341e-10 3.02547310e-10] [ 7.19183341e-10 7.19183341e-10 3.02547310e-10] [ 7.19183341e-10 -7.19183341e-10 -3.02547310e-10] [-7.19183341e-10 7.19183341e-10 -3.02547310e-10] [ 3.02547310e-10 -7.19183341e-10 -7.19183341e-10] [ 3.02547310e-10 7.19183341e-10 7.19183341e-10] [-3.02547310e-10 7.19183341e-10 -7.19183341e-10] [-3.02547310e-10 -7.19183341e-10 7.19183341e-10] [-7.19183341e-10 3.02547310e-10 -7.19183341e-10] [ 7.19183341e-10 3.02547310e-10 7.19183341e-10] [-7.19183341e-10 -3.02547310e-10 7.19183341e-10] [ 7.19183341e-10 -3.02547310e-10 -7.19183341e-10] [-7.19183341e-10 -7.19183341e-10 3.02547310e-10] [ 7.19183341e-10 7.19183341e-10 3.02547310e-10] [ 7.19183341e-10 -7.19183341e-10 -3.02547310e-10] [-7.19183341e-10 7.19183341e-10 -3.02547310e-10] [ 3.02547310e-10 -7.19183341e-10 -7.19183341e-10] [ 3.02547310e-10 7.19183341e-10 7.19183341e-10] [-3.02547310e-10 7.19183341e-10 -7.19183341e-10] [-3.02547310e-10 -7.19183341e-10 7.19183341e-10] [-7.19183341e-10 3.02547310e-10 -7.19183341e-10] [ 7.19183341e-10 3.02547310e-10 7.19183341e-10] [-7.19183341e-10 -3.02547310e-10 7.19183341e-10] [ 7.19183341e-10 -3.02547310e-10 -7.19183341e-10]] stress = [ 5.84627453e-11 5.84627453e-11 5.84627453e-11 -3.09354265e-28 -1.63598636e-59 8.28923518e-59] energy per atom = -2.923998543278657 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0