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 16:44:23 30.323444 8.364753 BFGS: 1 16:44:23 24.483546 7.032206 BFGS: 2 16:44:23 20.051912 5.233793 BFGS: 3 16:44:24 17.174520 3.009780 BFGS: 4 16:44:24 15.759506 2.588727 BFGS: 5 16:44:24 15.227313 2.743971 BFGS: 6 16:44:24 14.773054 2.740008 BFGS: 7 16:44:24 14.354517 2.676932 BFGS: 8 16:44:24 13.972406 2.592886 BFGS: 9 16:44:24 13.622980 2.504466 BFGS: 10 16:44:24 13.299506 2.418174 BFGS: 11 16:44:25 12.995547 2.336153 BFGS: 12 16:44:25 12.706053 2.258824 BFGS: 13 16:44:25 12.427345 2.186029 BFGS: 14 16:44:25 12.156811 2.117419 BFGS: 15 16:44:25 11.892614 2.052594 BFGS: 16 16:44:25 11.633471 1.991198 BFGS: 17 16:44:25 11.378490 1.932912 BFGS: 18 16:44:25 11.127058 1.877454 BFGS: 19 16:44:25 10.878769 1.824570 BFGS: 20 16:44:25 10.633372 1.774041 BFGS: 21 16:44:26 10.390730 1.725680 BFGS: 22 16:44:26 10.150794 1.679319 BFGS: 23 16:44:26 9.913584 1.634807 BFGS: 24 16:44:26 9.679172 1.592009 BFGS: 25 16:44:26 9.447667 1.550801 BFGS: 26 16:44:26 9.219210 1.511074 BFGS: 27 16:44:26 8.993960 1.472731 BFGS: 28 16:44:26 8.772085 1.435683 BFGS: 29 16:44:26 8.553757 1.399848 BFGS: 30 16:44:26 8.339147 1.365153 BFGS: 31 16:44:26 8.128415 1.331529 BFGS: 32 16:44:26 7.921709 1.298914 BFGS: 33 16:44:26 7.719161 1.267252 BFGS: 34 16:44:26 7.520882 1.236489 BFGS: 35 16:44:26 7.326965 1.206578 BFGS: 36 16:44:26 7.137478 1.177475 BFGS: 37 16:44:26 6.952470 1.149142 BFGS: 38 16:44:26 6.771967 1.121543 BFGS: 39 16:44:26 6.595976 1.094644 BFGS: 40 16:44:26 6.424486 1.068415 BFGS: 41 16:44:26 6.257467 1.042829 BFGS: 42 16:44:26 6.094877 1.017860 BFGS: 43 16:44:26 5.936659 0.993485 BFGS: 44 16:44:26 5.782746 0.969684 BFGS: 45 16:44:26 5.633063 0.946437 BFGS: 46 16:44:26 5.487527 0.923726 BFGS: 47 16:44:26 5.346048 0.901534 BFGS: 48 16:44:27 5.208532 0.879847 BFGS: 49 16:44:27 5.074885 0.858649 BFGS: 50 16:44:27 4.945008 0.837929 BFGS: 51 16:44:27 4.818802 0.817674 BFGS: 52 16:44:27 4.696166 0.797873 BFGS: 53 16:44:27 4.577003 0.778516 BFGS: 54 16:44:27 4.461214 0.759592 BFGS: 55 16:44:27 4.348702 0.741092 BFGS: 56 16:44:27 4.239372 0.723006 BFGS: 57 16:44:27 4.133130 0.705327 BFGS: 58 16:44:27 4.029887 0.688045 BFGS: 59 16:44:27 3.929552 0.671153 BFGS: 60 16:44:27 3.832040 0.654642 BFGS: 61 16:44:27 3.737267 0.638506 BFGS: 62 16:44:27 3.645151 0.622736 BFGS: 63 16:44:27 3.555613 0.607326 BFGS: 64 16:44:27 3.468577 0.592269 BFGS: 65 16:44:27 3.383968 0.577556 BFGS: 66 16:44:27 3.301715 0.563183 BFGS: 67 16:44:27 3.221748 0.549141 BFGS: 68 16:44:27 3.144001 0.535426 BFGS: 69 16:44:27 3.068407 0.522030 BFGS: 70 16:44:27 2.994905 0.508947 BFGS: 71 16:44:27 2.923433 0.496172 BFGS: 72 16:44:27 2.853932 0.483697 BFGS: 73 16:44:27 2.786347 0.471518 BFGS: 74 16:44:27 2.720620 0.459628 BFGS: 75 16:44:27 2.656700 0.448021 BFGS: 76 16:44:27 2.594535 0.436691 BFGS: 77 16:44:27 2.534074 0.425634 BFGS: 78 16:44:27 2.475270 0.414843 BFGS: 79 16:44:27 2.418075 0.404312 BFGS: 80 16:44:27 2.362444 0.394037 BFGS: 81 16:44:27 2.308333 0.384012 BFGS: 82 16:44:27 2.255700 0.374232 BFGS: 83 16:44:27 2.204503 0.364691 BFGS: 84 16:44:27 2.154703 0.355384 BFGS: 85 16:44:28 2.106260 0.346307 BFGS: 86 16:44:28 2.059137 0.337454 BFGS: 87 16:44:28 2.013297 0.328820 BFGS: 88 16:44:28 1.968706 0.320401 BFGS: 89 16:44:28 1.925327 0.312191 BFGS: 90 16:44:28 1.883129 0.304186 BFGS: 91 16:44:28 1.842079 0.296382 BFGS: 92 16:44:28 1.802145 0.288774 BFGS: 93 16:44:28 1.763297 0.281358 BFGS: 94 16:44:28 1.725505 0.274128 BFGS: 95 16:44:28 1.688741 0.267082 BFGS: 96 16:44:28 1.652975 0.260214 BFGS: 97 16:44:28 1.618182 0.253521 BFGS: 98 16:44:28 1.584335 0.246998 BFGS: 99 16:44:28 1.551407 0.240642 BFGS: 100 16:44:28 1.519374 0.234449 BFGS: 101 16:44:28 1.488212 0.228414 BFGS: 102 16:44:28 1.457897 0.222534 BFGS: 103 16:44:28 1.428406 0.216805 BFGS: 104 16:44:28 1.399717 0.211224 BFGS: 105 16:44:28 1.371808 0.205787 BFGS: 106 16:44:28 1.344658 0.200491 BFGS: 107 16:44:28 1.318246 0.195331 BFGS: 108 16:44:28 1.292553 0.190306 BFGS: 109 16:44:28 1.267558 0.185411 BFGS: 110 16:44:28 1.243244 0.180643 BFGS: 111 16:44:28 1.219591 0.176000 BFGS: 112 16:44:28 1.196582 0.171477 BFGS: 113 16:44:28 1.174200 0.167073 BFGS: 114 16:44:28 1.152427 0.162784 BFGS: 115 16:44:28 1.131246 0.158607 BFGS: 116 16:44:28 1.110643 0.154539 BFGS: 117 16:44:28 1.090601 0.150578 BFGS: 118 16:44:28 1.071105 0.146722 BFGS: 119 16:44:28 1.052140 0.142966 BFGS: 120 16:44:28 1.033692 0.139309 BFGS: 121 16:44:29 1.015747 0.135749 BFGS: 122 16:44:29 0.998292 0.132282 BFGS: 123 16:44:29 0.981312 0.128907 BFGS: 124 16:44:29 0.964796 0.125620 BFGS: 125 16:44:29 0.948730 0.122421 BFGS: 126 16:44:29 0.933103 0.119306 BFGS: 127 16:44:29 0.917902 0.116273 BFGS: 128 16:44:29 0.903116 0.113320 BFGS: 129 16:44:29 0.888734 0.110446 BFGS: 130 16:44:29 0.874743 0.107675 BFGS: 131 16:44:29 0.861113 0.105137 BFGS: 132 16:44:29 0.847789 0.103017 BFGS: 133 16:44:29 0.834689 0.101515 BFGS: 134 16:44:29 0.821708 0.100816 BFGS: 135 16:44:29 0.808719 0.101079 BFGS: 136 16:44:29 0.795570 0.102347 BFGS: 137 16:44:29 0.782092 0.104639 BFGS: 138 16:44:29 0.768098 0.108023 BFGS: 139 16:44:29 0.753391 0.112558 BFGS: 140 16:44:29 0.737768 0.118263 BFGS: 141 16:44:29 0.721039 0.125093 BFGS: 142 16:44:29 0.703043 0.132897 BFGS: 143 16:44:29 0.683672 0.141382 BFGS: 144 16:44:29 0.662901 0.150084 BFGS: 145 16:44:29 0.640816 0.158335 BFGS: 146 16:44:29 0.617644 0.165274 BFGS: 147 16:44:29 0.593766 0.169872 BFGS: 148 16:44:29 0.569717 0.170995 BFGS: 149 16:44:29 0.546172 0.167757 BFGS: 150 16:44:29 0.523886 0.158773 BFGS: 151 16:44:29 0.503629 0.142937 BFGS: 152 16:44:29 0.486084 0.140487 BFGS: 153 16:44:29 0.471746 0.161387 BFGS: 154 16:44:29 0.460040 0.105142 BFGS: 155 16:44:29 0.449521 0.097677 BFGS: 156 16:44:29 0.439534 0.103780 BFGS: 157 16:44:29 0.429831 0.102152 BFGS: 158 16:44:29 0.420432 0.094738 BFGS: 159 16:44:29 0.411471 0.098070 BFGS: 160 16:44:29 0.403162 0.118386 BFGS: 161 16:44:29 0.395784 0.133793 BFGS: 162 16:44:29 0.389668 0.143740 BFGS: 163 16:44:29 0.385161 0.146839 BFGS: 164 16:44:29 0.382509 0.139498 BFGS: 165 16:44:29 0.381334 0.120718 BFGS: 166 16:44:29 0.379468 0.085320 BFGS: 167 16:44:29 0.377251 0.025450 BFGS: 168 16:44:29 0.377177 0.012380 BFGS: 169 16:44:29 0.377170 0.008178 BFGS: 170 16:44:29 0.377163 0.000448 BFGS: 171 16:44:30 0.377163 0.000033 BFGS: 172 16:44:30 0.377163 0.000001 BFGS: 173 16:44:30 0.377163 0.000000 BFGS: 174 16:44:30 0.377163 0.000000 Minimization converged after 174 steps. Maximum force component: 1.2307710406389567e-11 eV/Angstrom Maximum stress component: 1.3659529530818866e-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 2.56829639e-33 0.00000000e+00] [8.18461467e-01 3.84508530e-33 0.00000000e+00] [0.00000000e+00 1.81538533e-01 2.15007118e-33] [0.00000000e+00 8.18461467e-01 3.90499414e-33] [2.56636562e-33 0.00000000e+00 1.81538533e-01] [3.85415808e-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([[8.285703362462549, -2.22876958165106e-32, 2.3436034556688877e-33], [-1.5623131082766272e-32, 8.285703362462549, -3.3186820517999214e-18], [-2.3899881418112866e-33, -3.318682051799925e-18, 8.285703362462549]]) forces = [[-5.91101242e-13 -5.91101242e-13 -5.91101242e-13] [ 5.91101242e-13 5.91101242e-13 -5.91101242e-13] [ 5.91101242e-13 -5.91101242e-13 5.91101242e-13] [-5.91101242e-13 5.91101242e-13 5.91101242e-13] [-5.91101242e-13 -5.91101242e-13 -5.91101242e-13] [ 5.91101242e-13 5.91101242e-13 -5.91101242e-13] [ 5.91101242e-13 -5.91101242e-13 5.91101242e-13] [-5.91101242e-13 5.91101242e-13 5.91101242e-13] [-1.23077104e-11 2.55322947e-32 6.80861193e-32] [ 1.23077104e-11 -1.36172239e-31 1.36172239e-31] [ 1.36172239e-31 -1.23077104e-11 4.92962104e-30] [ 8.51076492e-32 1.23077104e-11 -5.21898705e-30] [ 3.40430597e-32 5.00621792e-30 -1.23077104e-11] [-1.36172239e-31 -4.79344880e-30 1.23077104e-11] [-1.23077104e-11 6.80861193e-32 -3.40430597e-32] [ 1.23077104e-11 -1.36172239e-31 -1.36172239e-31] [ 2.72344477e-31 -1.23077104e-11 4.92962104e-30] [-2.04258358e-31 1.23077104e-11 -5.16792246e-30] [-1.70215298e-32 5.27005164e-30 -1.23077104e-11] [-1.36172239e-31 -5.06579328e-30 1.23077104e-11]] stress = [ 1.36595295e-13 1.36595295e-13 1.36595295e-13 -1.66600608e-32 1.19693465e-34 -6.14490584e-53] energy per atom = 0.01885816860786077 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0