element(s): ['N'] AFLOW prototype label: A_cI20_217_ce Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.878', '0.63332537', '0.28144238'] model name: MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.13332537 0.13332537 0.13332537] [0.28144238 0. 0. ]] spacegroup = 217 cell = [[5.878, 0, 0], [0, 5.878, 0], [0, 0, 5.878]] ========================================= Step Time Energy fmax BFGS: 0 17:44:42 30.323444 8.3648 BFGS: 1 17:44:42 24.483546 7.0322 BFGS: 2 17:44:42 20.051912 5.2338 BFGS: 3 17:44:42 17.174520 3.0098 BFGS: 4 17:44:42 15.759506 2.5887 BFGS: 5 17:44:42 15.227313 2.7440 BFGS: 6 17:44:42 14.773054 2.7400 BFGS: 7 17:44:42 14.354517 2.6769 BFGS: 8 17:44:42 13.972406 2.5929 BFGS: 9 17:44:42 13.622980 2.5045 BFGS: 10 17:44:42 13.299506 2.4182 BFGS: 11 17:44:42 12.995547 2.3362 BFGS: 12 17:44:42 12.706053 2.2588 BFGS: 13 17:44:42 12.427345 2.1860 BFGS: 14 17:44:42 12.156811 2.1174 BFGS: 15 17:44:42 11.892614 2.0526 BFGS: 16 17:44:42 11.633471 1.9912 BFGS: 17 17:44:42 11.378490 1.9329 BFGS: 18 17:44:42 11.127058 1.8775 BFGS: 19 17:44:42 10.878769 1.8246 BFGS: 20 17:44:42 10.633372 1.7740 BFGS: 21 17:44:42 10.390730 1.7257 BFGS: 22 17:44:42 10.150794 1.6793 BFGS: 23 17:44:43 9.913584 1.6348 BFGS: 24 17:44:43 9.679172 1.5920 BFGS: 25 17:44:43 9.447667 1.5508 BFGS: 26 17:44:43 9.219210 1.5111 BFGS: 27 17:44:43 8.993960 1.4727 BFGS: 28 17:44:43 8.772085 1.4357 BFGS: 29 17:44:43 8.553757 1.3998 BFGS: 30 17:44:43 8.339147 1.3652 BFGS: 31 17:44:43 8.128415 1.3315 BFGS: 32 17:44:43 7.921709 1.2989 BFGS: 33 17:44:43 7.719161 1.2673 BFGS: 34 17:44:43 7.520882 1.2365 BFGS: 35 17:44:43 7.326965 1.2066 BFGS: 36 17:44:43 7.137478 1.1775 BFGS: 37 17:44:43 6.952470 1.1491 BFGS: 38 17:44:43 6.771967 1.1215 BFGS: 39 17:44:43 6.595976 1.0946 BFGS: 40 17:44:43 6.424486 1.0684 BFGS: 41 17:44:43 6.257467 1.0428 BFGS: 42 17:44:43 6.094877 1.0179 BFGS: 43 17:44:43 5.936659 0.9935 BFGS: 44 17:44:43 5.782746 0.9697 BFGS: 45 17:44:43 5.633063 0.9464 BFGS: 46 17:44:43 5.487527 0.9237 BFGS: 47 17:44:43 5.346048 0.9015 BFGS: 48 17:44:43 5.208532 0.8798 BFGS: 49 17:44:43 5.074885 0.8586 BFGS: 50 17:44:43 4.945008 0.8379 BFGS: 51 17:44:43 4.818802 0.8177 BFGS: 52 17:44:43 4.696166 0.7979 BFGS: 53 17:44:43 4.577003 0.7785 BFGS: 54 17:44:43 4.461214 0.7596 BFGS: 55 17:44:43 4.348702 0.7411 BFGS: 56 17:44:43 4.239372 0.7230 BFGS: 57 17:44:43 4.133130 0.7053 BFGS: 58 17:44:43 4.029887 0.6880 BFGS: 59 17:44:43 3.929552 0.6712 BFGS: 60 17:44:43 3.832040 0.6546 BFGS: 61 17:44:43 3.737267 0.6385 BFGS: 62 17:44:43 3.645151 0.6227 BFGS: 63 17:44:43 3.555613 0.6073 BFGS: 64 17:44:43 3.468577 0.5923 BFGS: 65 17:44:43 3.383968 0.5776 BFGS: 66 17:44:43 3.301715 0.5632 BFGS: 67 17:44:43 3.221748 0.5491 BFGS: 68 17:44:43 3.144001 0.5354 BFGS: 69 17:44:43 3.068407 0.5220 BFGS: 70 17:44:43 2.994905 0.5089 BFGS: 71 17:44:43 2.923433 0.4962 BFGS: 72 17:44:43 2.853932 0.4837 BFGS: 73 17:44:43 2.786347 0.4715 BFGS: 74 17:44:43 2.720620 0.4596 BFGS: 75 17:44:43 2.656700 0.4480 BFGS: 76 17:44:43 2.594535 0.4367 BFGS: 77 17:44:43 2.534074 0.4256 BFGS: 78 17:44:43 2.475270 0.4148 BFGS: 79 17:44:43 2.418075 0.4043 BFGS: 80 17:44:43 2.362444 0.3940 BFGS: 81 17:44:43 2.308333 0.3840 BFGS: 82 17:44:43 2.255700 0.3742 BFGS: 83 17:44:43 2.204503 0.3647 BFGS: 84 17:44:43 2.154703 0.3554 BFGS: 85 17:44:43 2.106260 0.3463 BFGS: 86 17:44:43 2.059137 0.3375 BFGS: 87 17:44:43 2.013297 0.3288 BFGS: 88 17:44:43 1.968706 0.3204 BFGS: 89 17:44:43 1.925327 0.3122 BFGS: 90 17:44:43 1.883129 0.3042 BFGS: 91 17:44:43 1.842079 0.2964 BFGS: 92 17:44:43 1.802145 0.2888 BFGS: 93 17:44:43 1.763297 0.2814 BFGS: 94 17:44:43 1.725505 0.2741 BFGS: 95 17:44:43 1.688741 0.2671 BFGS: 96 17:44:43 1.652975 0.2602 BFGS: 97 17:44:43 1.618182 0.2535 BFGS: 98 17:44:43 1.584335 0.2470 BFGS: 99 17:44:43 1.551407 0.2406 BFGS: 100 17:44:43 1.519374 0.2344 BFGS: 101 17:44:43 1.488212 0.2284 BFGS: 102 17:44:43 1.457897 0.2225 BFGS: 103 17:44:43 1.428406 0.2168 BFGS: 104 17:44:43 1.399717 0.2112 BFGS: 105 17:44:43 1.371808 0.2058 BFGS: 106 17:44:43 1.344658 0.2005 BFGS: 107 17:44:43 1.318246 0.1953 BFGS: 108 17:44:43 1.292553 0.1903 BFGS: 109 17:44:43 1.267558 0.1854 BFGS: 110 17:44:43 1.243244 0.1806 BFGS: 111 17:44:43 1.219591 0.1760 BFGS: 112 17:44:43 1.196582 0.1715 BFGS: 113 17:44:43 1.174200 0.1671 BFGS: 114 17:44:43 1.152427 0.1628 BFGS: 115 17:44:43 1.131246 0.1586 BFGS: 116 17:44:43 1.110643 0.1545 BFGS: 117 17:44:43 1.090601 0.1506 BFGS: 118 17:44:43 1.071105 0.1467 BFGS: 119 17:44:43 1.052140 0.1430 BFGS: 120 17:44:43 1.033692 0.1393 BFGS: 121 17:44:43 1.015747 0.1357 BFGS: 122 17:44:43 0.998292 0.1323 BFGS: 123 17:44:43 0.981312 0.1289 BFGS: 124 17:44:43 0.964796 0.1256 BFGS: 125 17:44:43 0.948730 0.1224 BFGS: 126 17:44:43 0.933103 0.1193 BFGS: 127 17:44:43 0.917902 0.1163 BFGS: 128 17:44:43 0.903116 0.1133 BFGS: 129 17:44:43 0.888734 0.1104 BFGS: 130 17:44:43 0.874743 0.1077 BFGS: 131 17:44:43 0.861113 0.1051 BFGS: 132 17:44:44 0.847789 0.1030 BFGS: 133 17:44:44 0.834689 0.1015 BFGS: 134 17:44:44 0.821708 0.1008 BFGS: 135 17:44:44 0.808719 0.1011 BFGS: 136 17:44:44 0.795570 0.1023 BFGS: 137 17:44:44 0.782092 0.1046 BFGS: 138 17:44:44 0.768098 0.1080 BFGS: 139 17:44:44 0.753391 0.1126 BFGS: 140 17:44:44 0.737768 0.1183 BFGS: 141 17:44:44 0.721039 0.1251 BFGS: 142 17:44:44 0.703043 0.1329 BFGS: 143 17:44:44 0.683672 0.1414 BFGS: 144 17:44:44 0.662901 0.1501 BFGS: 145 17:44:44 0.640816 0.1583 BFGS: 146 17:44:44 0.617644 0.1653 BFGS: 147 17:44:44 0.593766 0.1699 BFGS: 148 17:44:44 0.569717 0.1710 BFGS: 149 17:44:44 0.546172 0.1678 BFGS: 150 17:44:44 0.523886 0.1588 BFGS: 151 17:44:44 0.503629 0.1429 BFGS: 152 17:44:44 0.486084 0.1405 BFGS: 153 17:44:44 0.471746 0.1614 BFGS: 154 17:44:44 0.460040 0.1051 BFGS: 155 17:44:44 0.449521 0.0977 BFGS: 156 17:44:44 0.439534 0.1038 BFGS: 157 17:44:44 0.429831 0.1022 BFGS: 158 17:44:44 0.420432 0.0947 BFGS: 159 17:44:44 0.411471 0.0981 BFGS: 160 17:44:44 0.403162 0.1184 BFGS: 161 17:44:44 0.395784 0.1338 BFGS: 162 17:44:44 0.389668 0.1437 BFGS: 163 17:44:44 0.385161 0.1468 BFGS: 164 17:44:44 0.382509 0.1395 BFGS: 165 17:44:44 0.381334 0.1207 BFGS: 166 17:44:44 0.379468 0.0853 BFGS: 167 17:44:44 0.377251 0.0255 BFGS: 168 17:44:44 0.377177 0.0124 BFGS: 169 17:44:44 0.377170 0.0082 BFGS: 170 17:44:44 0.377163 0.0004 BFGS: 171 17:44:44 0.377163 0.0000 BFGS: 172 17:44:44 0.377163 0.0000 BFGS: 173 17:44:44 0.377163 0.0000 BFGS: 174 17:44:44 0.377163 0.0000 Minimization converged after 174 steps. Maximum force component: 1.2300234904690421e-11 eV/Angstrom Maximum stress component: 1.3650421408220151e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[9.33975125e-02 9.33975125e-02 9.33975125e-02] [9.06602488e-01 9.06602488e-01 9.33975125e-02] [9.06602488e-01 9.33975125e-02 9.06602488e-01] [9.33975125e-02 9.06602488e-01 9.06602488e-01] [5.93397512e-01 5.93397512e-01 5.93397512e-01] [4.06602488e-01 4.06602488e-01 5.93397512e-01] [4.06602488e-01 5.93397512e-01 4.06602488e-01] [5.93397512e-01 4.06602488e-01 4.06602488e-01] [1.81538533e-01 7.96850094e-33 7.70248640e-33] [8.18461467e-01 1.02357338e-33 4.11305089e-33] [7.70475119e-33 1.81538533e-01 7.80998828e-33] [4.63078464e-33 8.18461467e-01 0.00000000e+00] [7.96292126e-33 6.88022777e-33 1.81538533e-01] [1.02758476e-33 0.00000000e+00 8.18461467e-01] [6.81538533e-01 5.00000000e-01 5.00000000e-01] [3.18461467e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.81538533e-01 5.00000000e-01] [5.00000000e-01 3.18461467e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.81538533e-01] [5.00000000e-01 5.00000000e-01 3.18461467e-01]] cellpar = Cell([[8.285703362462558, 1.980408294156293e-32, 5.731334979696789e-32], [-5.953535071134872e-32, 8.285703362462558, 6.435001337532872e-17], [-1.3964047664743886e-33, 6.43500133753289e-17, 8.285703362462558]]) forces = [[-5.88686507e-13 -5.88686507e-13 -5.88686507e-13] [ 5.88686507e-13 5.88686507e-13 -5.88686507e-13] [ 5.88686507e-13 -5.88686507e-13 5.88686507e-13] [-5.88686507e-13 5.88686507e-13 5.88686507e-13] [-5.88686507e-13 -5.88686507e-13 -5.88686507e-13] [ 5.88686507e-13 5.88686507e-13 -5.88686507e-13] [ 5.88686507e-13 -5.88686507e-13 5.88686507e-13] [-5.88686507e-13 5.88686507e-13 5.88686507e-13] [-1.23002349e-11 -6.80861193e-32 6.80861193e-32] [ 1.23002349e-11 2.93994199e-44 8.50824166e-44] [ 8.83810060e-44 -1.23002349e-11 -9.55284357e-29] [-6.80861193e-32 1.23002349e-11 9.55624787e-29] [-6.80861193e-32 -9.55284357e-29 -1.23002349e-11] [-2.07298112e-45 9.55284357e-29 1.23002349e-11] [-1.23002349e-11 -6.80861193e-32 6.80861193e-32] [ 1.23002349e-11 2.93994199e-44 8.50824166e-44] [ 8.83810060e-44 -1.23002349e-11 -9.54603496e-29] [-1.36172239e-31 1.23002349e-11 9.54603496e-29] [-6.80861193e-32 -9.55284357e-29 -1.23002349e-11] [-2.07298112e-45 9.55284357e-29 1.23002349e-11]] stress = [ 1.36504214e-13 1.36504214e-13 1.36504214e-13 4.60290586e-29 1.43632158e-33 -5.60624592e-50] energy per atom = 0.018858168607857474 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0