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: Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 ==== 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 15:58:59 30.323444 8.364753 BFGS: 1 15:58:59 24.483546 7.032206 BFGS: 2 15:58:59 20.051912 5.233793 BFGS: 3 15:58:59 17.174520 3.009780 BFGS: 4 15:58:59 15.759506 2.588727 BFGS: 5 15:59:00 15.227313 2.743971 BFGS: 6 15:59:00 14.773054 2.740008 BFGS: 7 15:59:00 14.354517 2.676932 BFGS: 8 15:59:00 13.972406 2.592886 BFGS: 9 15:59:00 13.622980 2.504465 BFGS: 10 15:59:00 13.299506 2.418174 BFGS: 11 15:59:00 12.995547 2.336153 BFGS: 12 15:59:00 12.706053 2.258823 BFGS: 13 15:59:00 12.427346 2.186029 BFGS: 14 15:59:00 12.156811 2.117419 BFGS: 15 15:59:00 11.892614 2.052594 BFGS: 16 15:59:00 11.633471 1.991198 BFGS: 17 15:59:00 11.378490 1.932912 BFGS: 18 15:59:00 11.127058 1.877454 BFGS: 19 15:59:00 10.878769 1.824569 BFGS: 20 15:59:00 10.633372 1.774041 BFGS: 21 15:59:00 10.390730 1.725680 BFGS: 22 15:59:00 10.150794 1.679318 BFGS: 23 15:59:00 9.913584 1.634807 BFGS: 24 15:59:00 9.679172 1.592009 BFGS: 25 15:59:00 9.447667 1.550801 BFGS: 26 15:59:00 9.219210 1.511074 BFGS: 27 15:59:00 8.993960 1.472731 BFGS: 28 15:59:00 8.772085 1.435683 BFGS: 29 15:59:00 8.553757 1.399848 BFGS: 30 15:59:00 8.339147 1.365153 BFGS: 31 15:59:00 8.128415 1.331529 BFGS: 32 15:59:00 7.921709 1.298914 BFGS: 33 15:59:00 7.719161 1.267252 BFGS: 34 15:59:00 7.520882 1.236489 BFGS: 35 15:59:00 7.326965 1.206577 BFGS: 36 15:59:00 7.137478 1.177475 BFGS: 37 15:59:00 6.952470 1.149142 BFGS: 38 15:59:01 6.771967 1.121543 BFGS: 39 15:59:01 6.595976 1.094644 BFGS: 40 15:59:01 6.424486 1.068415 BFGS: 41 15:59:01 6.257467 1.042829 BFGS: 42 15:59:01 6.094877 1.017860 BFGS: 43 15:59:01 5.936659 0.993485 BFGS: 44 15:59:01 5.782746 0.969684 BFGS: 45 15:59:01 5.633063 0.946437 BFGS: 46 15:59:01 5.487527 0.923726 BFGS: 47 15:59:01 5.346048 0.901534 BFGS: 48 15:59:01 5.208532 0.879847 BFGS: 49 15:59:01 5.074885 0.858649 BFGS: 50 15:59:01 4.945008 0.837929 BFGS: 51 15:59:01 4.818802 0.817674 BFGS: 52 15:59:01 4.696166 0.797873 BFGS: 53 15:59:01 4.577003 0.778516 BFGS: 54 15:59:01 4.461214 0.759592 BFGS: 55 15:59:01 4.348702 0.741092 BFGS: 56 15:59:01 4.239372 0.723006 BFGS: 57 15:59:01 4.133130 0.705327 BFGS: 58 15:59:01 4.029887 0.688045 BFGS: 59 15:59:01 3.929552 0.671153 BFGS: 60 15:59:01 3.832040 0.654642 BFGS: 61 15:59:01 3.737267 0.638506 BFGS: 62 15:59:01 3.645151 0.622736 BFGS: 63 15:59:01 3.555613 0.607326 BFGS: 64 15:59:01 3.468577 0.592268 BFGS: 65 15:59:01 3.383968 0.577556 BFGS: 66 15:59:01 3.301715 0.563183 BFGS: 67 15:59:01 3.221748 0.549141 BFGS: 68 15:59:01 3.144001 0.535426 BFGS: 69 15:59:01 3.068407 0.522030 BFGS: 70 15:59:01 2.994905 0.508947 BFGS: 71 15:59:01 2.923433 0.496172 BFGS: 72 15:59:01 2.853932 0.483697 BFGS: 73 15:59:01 2.786347 0.471518 BFGS: 74 15:59:02 2.720620 0.459628 BFGS: 75 15:59:02 2.656700 0.448021 BFGS: 76 15:59:02 2.594535 0.436691 BFGS: 77 15:59:02 2.534074 0.425634 BFGS: 78 15:59:02 2.475270 0.414843 BFGS: 79 15:59:02 2.418075 0.404312 BFGS: 80 15:59:02 2.362444 0.394037 BFGS: 81 15:59:02 2.308333 0.384012 BFGS: 82 15:59:02 2.255700 0.374232 BFGS: 83 15:59:02 2.204503 0.364691 BFGS: 84 15:59:02 2.154703 0.355384 BFGS: 85 15:59:02 2.106260 0.346307 BFGS: 86 15:59:02 2.059137 0.337454 BFGS: 87 15:59:02 2.013297 0.328820 BFGS: 88 15:59:02 1.968706 0.320401 BFGS: 89 15:59:02 1.925327 0.312191 BFGS: 90 15:59:02 1.883129 0.304186 BFGS: 91 15:59:02 1.842079 0.296382 BFGS: 92 15:59:02 1.802145 0.288774 BFGS: 93 15:59:02 1.763297 0.281358 BFGS: 94 15:59:02 1.725505 0.274128 BFGS: 95 15:59:02 1.688741 0.267082 BFGS: 96 15:59:02 1.652975 0.260214 BFGS: 97 15:59:02 1.618182 0.253521 BFGS: 98 15:59:03 1.584335 0.246998 BFGS: 99 15:59:03 1.551407 0.240642 BFGS: 100 15:59:03 1.519374 0.234449 BFGS: 101 15:59:03 1.488212 0.228414 BFGS: 102 15:59:03 1.457897 0.222534 BFGS: 103 15:59:03 1.428406 0.216805 BFGS: 104 15:59:03 1.399717 0.211224 BFGS: 105 15:59:03 1.371808 0.205787 BFGS: 106 15:59:03 1.344658 0.200491 BFGS: 107 15:59:03 1.318246 0.195331 BFGS: 108 15:59:03 1.292553 0.190306 BFGS: 109 15:59:03 1.267558 0.185411 BFGS: 110 15:59:03 1.243244 0.180643 BFGS: 111 15:59:03 1.219591 0.176000 BFGS: 112 15:59:03 1.196582 0.171477 BFGS: 113 15:59:03 1.174200 0.167073 BFGS: 114 15:59:03 1.152427 0.162784 BFGS: 115 15:59:03 1.131246 0.158607 BFGS: 116 15:59:03 1.110643 0.154539 BFGS: 117 15:59:03 1.090601 0.150578 BFGS: 118 15:59:03 1.071105 0.146722 BFGS: 119 15:59:03 1.052140 0.142966 BFGS: 120 15:59:03 1.033692 0.139309 BFGS: 121 15:59:03 1.015747 0.135749 BFGS: 122 15:59:03 0.998292 0.132282 BFGS: 123 15:59:03 0.981312 0.128907 BFGS: 124 15:59:03 0.964796 0.125620 BFGS: 125 15:59:03 0.948730 0.122421 BFGS: 126 15:59:03 0.933103 0.119306 BFGS: 127 15:59:03 0.917902 0.116273 BFGS: 128 15:59:03 0.903116 0.113320 BFGS: 129 15:59:03 0.888734 0.110446 BFGS: 130 15:59:03 0.874743 0.107675 BFGS: 131 15:59:04 0.861113 0.105137 BFGS: 132 15:59:04 0.847789 0.103017 BFGS: 133 15:59:04 0.834689 0.101515 BFGS: 134 15:59:04 0.821708 0.100816 BFGS: 135 15:59:04 0.808719 0.101079 BFGS: 136 15:59:04 0.795570 0.102347 BFGS: 137 15:59:04 0.782092 0.104639 BFGS: 138 15:59:04 0.768098 0.108023 BFGS: 139 15:59:04 0.753391 0.112558 BFGS: 140 15:59:04 0.737768 0.118263 BFGS: 141 15:59:04 0.721039 0.125093 BFGS: 142 15:59:04 0.703043 0.132897 BFGS: 143 15:59:04 0.683672 0.141382 BFGS: 144 15:59:04 0.662901 0.150084 BFGS: 145 15:59:04 0.640816 0.158335 BFGS: 146 15:59:04 0.617644 0.165274 BFGS: 147 15:59:04 0.593766 0.169872 BFGS: 148 15:59:04 0.569717 0.170995 BFGS: 149 15:59:04 0.546172 0.167757 BFGS: 150 15:59:04 0.523886 0.158773 BFGS: 151 15:59:04 0.503629 0.142937 BFGS: 152 15:59:04 0.486084 0.140487 BFGS: 153 15:59:04 0.471746 0.161387 BFGS: 154 15:59:04 0.460040 0.105142 BFGS: 155 15:59:04 0.449521 0.097677 BFGS: 156 15:59:04 0.439534 0.103780 BFGS: 157 15:59:04 0.429831 0.102152 BFGS: 158 15:59:04 0.420432 0.094738 BFGS: 159 15:59:04 0.411471 0.098070 BFGS: 160 15:59:04 0.403162 0.118386 BFGS: 161 15:59:04 0.395784 0.133793 BFGS: 162 15:59:04 0.389668 0.143740 BFGS: 163 15:59:04 0.385161 0.146839 BFGS: 164 15:59:04 0.382509 0.139498 BFGS: 165 15:59:04 0.381334 0.120718 BFGS: 166 15:59:04 0.379468 0.085320 BFGS: 167 15:59:04 0.377251 0.025450 BFGS: 168 15:59:04 0.377177 0.012380 BFGS: 169 15:59:04 0.377170 0.008178 BFGS: 170 15:59:04 0.377163 0.000448 BFGS: 171 15:59:04 0.377163 0.000033 BFGS: 172 15:59:05 0.377163 0.000001 BFGS: 173 15:59:05 0.377163 0.000000 BFGS: 174 15:59:05 0.377163 0.000000 Minimization converged after 174 steps. Maximum force component: 1.2272257284469866e-11 eV/Angstrom Maximum stress component: 1.3589587104836141e-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 = [[9.33975124e-02 9.33975124e-02 9.33975124e-02] [9.06602488e-01 9.06602488e-01 9.33975124e-02] [9.06602488e-01 9.33975124e-02 9.06602488e-01] [9.33975124e-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 2.56756098e-34 2.57843874e-34] [8.18461467e-01 1.54121902e-33 0.00000000e+00] [2.56952921e-34 1.81538533e-01 2.67306146e-34] [0.00000000e+00 8.18461467e-01 1.44112879e-33] [2.55585287e-34 2.90550159e-34 1.81538533e-01] [1.54039079e-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([[8.28570336679823, -8.117797662183988e-33, 7.900214014668456e-34], [-1.0357721115884114e-32, 8.28570336679823, -1.4864543761568652e-18], [-7.948655400927549e-34, -1.486454376156862e-18, 8.28570336679823]]) forces = [[-5.59561656e-13 -5.59561656e-13 -5.59561656e-13] [ 5.59561656e-13 5.59561656e-13 -5.59561656e-13] [ 5.59561656e-13 -5.59561656e-13 5.59561656e-13] [-5.59561656e-13 5.59561656e-13 5.59561656e-13] [-5.59561656e-13 -5.59561656e-13 -5.59561656e-13] [ 5.59561656e-13 5.59561656e-13 -5.59561656e-13] [ 5.59561656e-13 -5.59561656e-13 5.59561656e-13] [-5.59561656e-13 5.59561656e-13 5.59561656e-13] [-1.22722573e-11 -3.57452127e-31 3.40430597e-31] [ 1.22722573e-11 -4.76602836e-31 3.40430597e-31] [ 3.40430597e-31 -1.22722573e-11 2.06546952e-30] [-2.04258358e-31 1.22722573e-11 -2.81441683e-30] [-4.34049011e-31 2.52505083e-30 -1.22722573e-11] [-6.12775074e-31 -1.86121116e-30 1.22722573e-11] [-1.22722573e-11 -4.08516716e-31 2.72344477e-31] [ 1.22722573e-11 -5.44688955e-31 2.72344477e-31] [ 2.72344477e-31 -1.22722573e-11 1.92929728e-30] [ 3.40430597e-31 1.22722573e-11 -2.74633072e-30] [-5.44688955e-31 2.54207236e-30 -1.22722573e-11] [-5.44688955e-31 -1.92929728e-30 1.22722573e-11]] stress = [ 1.35895871e-13 1.35895871e-13 1.35895871e-13 -4.03383307e-33 -2.39386929e-34 7.75147522e-53] energy per atom = 0.01885816860786389 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0