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 15:44:39 30.323444 8.364753 BFGS: 1 15:44:39 24.483546 7.032206 BFGS: 2 15:44:39 20.051912 5.233793 BFGS: 3 15:44:39 17.174520 3.009780 BFGS: 4 15:44:39 15.759506 2.588727 BFGS: 5 15:44:39 15.227313 2.743971 BFGS: 6 15:44:39 14.773054 2.740008 BFGS: 7 15:44:39 14.354517 2.676932 BFGS: 8 15:44:39 13.972406 2.592886 BFGS: 9 15:44:39 13.622980 2.504465 BFGS: 10 15:44:39 13.299506 2.418174 BFGS: 11 15:44:39 12.995547 2.336153 BFGS: 12 15:44:39 12.706053 2.258823 BFGS: 13 15:44:40 12.427346 2.186029 BFGS: 14 15:44:40 12.156811 2.117419 BFGS: 15 15:44:40 11.892614 2.052594 BFGS: 16 15:44:40 11.633471 1.991198 BFGS: 17 15:44:40 11.378490 1.932912 BFGS: 18 15:44:40 11.127058 1.877454 BFGS: 19 15:44:40 10.878769 1.824569 BFGS: 20 15:44:40 10.633372 1.774041 BFGS: 21 15:44:40 10.390730 1.725680 BFGS: 22 15:44:40 10.150794 1.679318 BFGS: 23 15:44:40 9.913584 1.634807 BFGS: 24 15:44:40 9.679172 1.592009 BFGS: 25 15:44:40 9.447667 1.550801 BFGS: 26 15:44:40 9.219210 1.511074 BFGS: 27 15:44:40 8.993960 1.472731 BFGS: 28 15:44:40 8.772085 1.435683 BFGS: 29 15:44:40 8.553757 1.399848 BFGS: 30 15:44:40 8.339147 1.365153 BFGS: 31 15:44:40 8.128415 1.331529 BFGS: 32 15:44:40 7.921709 1.298914 BFGS: 33 15:44:40 7.719161 1.267252 BFGS: 34 15:44:40 7.520882 1.236489 BFGS: 35 15:44:40 7.326965 1.206577 BFGS: 36 15:44:40 7.137478 1.177475 BFGS: 37 15:44:40 6.952470 1.149142 BFGS: 38 15:44:40 6.771967 1.121543 BFGS: 39 15:44:40 6.595976 1.094644 BFGS: 40 15:44:40 6.424486 1.068415 BFGS: 41 15:44:40 6.257467 1.042829 BFGS: 42 15:44:40 6.094877 1.017860 BFGS: 43 15:44:40 5.936659 0.993485 BFGS: 44 15:44:40 5.782746 0.969684 BFGS: 45 15:44:40 5.633063 0.946437 BFGS: 46 15:44:40 5.487527 0.923726 BFGS: 47 15:44:40 5.346048 0.901534 BFGS: 48 15:44:40 5.208532 0.879847 BFGS: 49 15:44:40 5.074885 0.858649 BFGS: 50 15:44:40 4.945008 0.837929 BFGS: 51 15:44:40 4.818802 0.817674 BFGS: 52 15:44:40 4.696166 0.797873 BFGS: 53 15:44:40 4.577003 0.778516 BFGS: 54 15:44:41 4.461214 0.759592 BFGS: 55 15:44:41 4.348702 0.741092 BFGS: 56 15:44:41 4.239372 0.723006 BFGS: 57 15:44:41 4.133130 0.705327 BFGS: 58 15:44:41 4.029887 0.688045 BFGS: 59 15:44:41 3.929552 0.671153 BFGS: 60 15:44:41 3.832040 0.654642 BFGS: 61 15:44:41 3.737267 0.638506 BFGS: 62 15:44:41 3.645151 0.622736 BFGS: 63 15:44:41 3.555613 0.607326 BFGS: 64 15:44:41 3.468577 0.592268 BFGS: 65 15:44:41 3.383968 0.577556 BFGS: 66 15:44:41 3.301715 0.563183 BFGS: 67 15:44:41 3.221748 0.549141 BFGS: 68 15:44:41 3.144001 0.535426 BFGS: 69 15:44:41 3.068407 0.522030 BFGS: 70 15:44:41 2.994905 0.508947 BFGS: 71 15:44:41 2.923433 0.496172 BFGS: 72 15:44:41 2.853932 0.483697 BFGS: 73 15:44:41 2.786347 0.471518 BFGS: 74 15:44:41 2.720620 0.459628 BFGS: 75 15:44:41 2.656700 0.448021 BFGS: 76 15:44:41 2.594535 0.436691 BFGS: 77 15:44:41 2.534074 0.425634 BFGS: 78 15:44:41 2.475270 0.414843 BFGS: 79 15:44:42 2.418075 0.404312 BFGS: 80 15:44:42 2.362444 0.394037 BFGS: 81 15:44:42 2.308333 0.384012 BFGS: 82 15:44:42 2.255700 0.374232 BFGS: 83 15:44:42 2.204503 0.364691 BFGS: 84 15:44:42 2.154703 0.355384 BFGS: 85 15:44:42 2.106260 0.346307 BFGS: 86 15:44:42 2.059137 0.337454 BFGS: 87 15:44:42 2.013297 0.328820 BFGS: 88 15:44:42 1.968706 0.320401 BFGS: 89 15:44:42 1.925327 0.312191 BFGS: 90 15:44:42 1.883129 0.304186 BFGS: 91 15:44:42 1.842079 0.296382 BFGS: 92 15:44:42 1.802145 0.288774 BFGS: 93 15:44:42 1.763297 0.281358 BFGS: 94 15:44:42 1.725505 0.274128 BFGS: 95 15:44:42 1.688741 0.267082 BFGS: 96 15:44:42 1.652975 0.260214 BFGS: 97 15:44:42 1.618182 0.253521 BFGS: 98 15:44:42 1.584335 0.246998 BFGS: 99 15:44:42 1.551407 0.240642 BFGS: 100 15:44:42 1.519374 0.234449 BFGS: 101 15:44:42 1.488212 0.228414 BFGS: 102 15:44:42 1.457897 0.222534 BFGS: 103 15:44:42 1.428406 0.216805 BFGS: 104 15:44:42 1.399717 0.211224 BFGS: 105 15:44:42 1.371808 0.205787 BFGS: 106 15:44:42 1.344658 0.200491 BFGS: 107 15:44:42 1.318246 0.195331 BFGS: 108 15:44:42 1.292553 0.190306 BFGS: 109 15:44:42 1.267558 0.185411 BFGS: 110 15:44:42 1.243244 0.180643 BFGS: 111 15:44:42 1.219591 0.176000 BFGS: 112 15:44:42 1.196582 0.171477 BFGS: 113 15:44:42 1.174200 0.167073 BFGS: 114 15:44:42 1.152427 0.162784 BFGS: 115 15:44:42 1.131246 0.158607 BFGS: 116 15:44:42 1.110643 0.154539 BFGS: 117 15:44:42 1.090601 0.150578 BFGS: 118 15:44:42 1.071105 0.146722 BFGS: 119 15:44:42 1.052140 0.142966 BFGS: 120 15:44:43 1.033692 0.139309 BFGS: 121 15:44:43 1.015747 0.135749 BFGS: 122 15:44:43 0.998292 0.132282 BFGS: 123 15:44:43 0.981312 0.128907 BFGS: 124 15:44:43 0.964796 0.125620 BFGS: 125 15:44:43 0.948730 0.122421 BFGS: 126 15:44:43 0.933103 0.119306 BFGS: 127 15:44:43 0.917902 0.116273 BFGS: 128 15:44:43 0.903116 0.113320 BFGS: 129 15:44:43 0.888734 0.110446 BFGS: 130 15:44:43 0.874743 0.107675 BFGS: 131 15:44:43 0.861113 0.105137 BFGS: 132 15:44:43 0.847789 0.103017 BFGS: 133 15:44:43 0.834689 0.101515 BFGS: 134 15:44:43 0.821708 0.100816 BFGS: 135 15:44:43 0.808719 0.101079 BFGS: 136 15:44:43 0.795570 0.102347 BFGS: 137 15:44:43 0.782092 0.104639 BFGS: 138 15:44:43 0.768098 0.108023 BFGS: 139 15:44:43 0.753391 0.112558 BFGS: 140 15:44:43 0.737768 0.118263 BFGS: 141 15:44:43 0.721039 0.125093 BFGS: 142 15:44:43 0.703043 0.132897 BFGS: 143 15:44:43 0.683672 0.141382 BFGS: 144 15:44:43 0.662901 0.150084 BFGS: 145 15:44:43 0.640816 0.158335 BFGS: 146 15:44:43 0.617644 0.165274 BFGS: 147 15:44:43 0.593766 0.169872 BFGS: 148 15:44:43 0.569717 0.170995 BFGS: 149 15:44:43 0.546172 0.167757 BFGS: 150 15:44:43 0.523886 0.158773 BFGS: 151 15:44:43 0.503629 0.142937 BFGS: 152 15:44:43 0.486084 0.140487 BFGS: 153 15:44:43 0.471746 0.161387 BFGS: 154 15:44:43 0.460040 0.105142 BFGS: 155 15:44:43 0.449521 0.097677 BFGS: 156 15:44:43 0.439534 0.103780 BFGS: 157 15:44:43 0.429831 0.102152 BFGS: 158 15:44:43 0.420432 0.094738 BFGS: 159 15:44:43 0.411471 0.098070 BFGS: 160 15:44:43 0.403162 0.118386 BFGS: 161 15:44:43 0.395784 0.133793 BFGS: 162 15:44:43 0.389668 0.143740 BFGS: 163 15:44:43 0.385161 0.146839 BFGS: 164 15:44:44 0.382509 0.139498 BFGS: 165 15:44:44 0.381334 0.120718 BFGS: 166 15:44:44 0.379468 0.085320 BFGS: 167 15:44:44 0.377251 0.025450 BFGS: 168 15:44:44 0.377177 0.012380 BFGS: 169 15:44:44 0.377170 0.008178 BFGS: 170 15:44:44 0.377163 0.000448 BFGS: 171 15:44:44 0.377163 0.000033 BFGS: 172 15:44:44 0.377163 0.000001 BFGS: 173 15:44:44 0.377163 0.000000 BFGS: 174 15:44:44 0.377163 0.000000 Minimization converged after 174 steps. Maximum force component: 1.2324363751758944e-11 eV/Angstrom Maximum stress component: 1.3690828128947e-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 5.19586905e-34 1.21775228e-33] [8.18461467e-01 0.00000000e+00 2.53946164e-34] [1.21458933e-33 1.81538533e-01 1.34815274e-33] [7.77566618e-34 8.18461467e-01 1.48761681e-33] [5.18503621e-34 2.37088930e-33 1.81538533e-01] [0.00000000e+00 4.64880254e-33 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([[8.28570336679828, -3.4646480313249884e-32, 6.319283024742223e-33], [1.6248614054951542e-32, 8.28570336679828, -9.037783274645575e-18], [-6.512400463640444e-33, -9.037783274645568e-18, 8.28570336679828]]) forces = [[-6.01944420e-13 -6.01944420e-13 -6.01944420e-13] [ 6.01944420e-13 6.01944420e-13 -6.01944420e-13] [ 6.01944420e-13 -6.01944420e-13 6.01944420e-13] [-6.01944420e-13 6.01944420e-13 6.01944420e-13] [-6.01944420e-13 -6.01944420e-13 -6.01944420e-13] [ 6.01944420e-13 6.01944420e-13 -6.01944420e-13] [ 6.01944420e-13 -6.01944420e-13 6.01944420e-13] [-6.01944420e-13 6.01944420e-13 6.01944420e-13] [-1.23243638e-11 6.80861194e-32 -9.39953490e-45] [ 1.23243638e-11 -1.70215298e-32 5.10645895e-32] [-2.41685975e-44 -1.23243638e-11 1.34430263e-29] [-3.40430597e-32 1.23243638e-11 -1.34770694e-29] [ 9.68670838e-45 1.33068541e-29 -1.23243638e-11] [-3.40430597e-32 -1.34260048e-29 1.23243638e-11] [-1.23243638e-11 7.65968843e-32 -9.39954419e-45] [ 1.23243638e-11 -5.15340469e-44 9.39946064e-45] [-2.41685975e-44 -1.23243638e-11 1.34430263e-29] [-5.10645895e-32 1.23243638e-11 -1.34770694e-29] [ 9.68670838e-45 1.33068541e-29 -1.23243638e-11] [-9.68670838e-45 -1.34430263e-29 1.23243638e-11]] stress = [ 1.36908281e-13 1.36908281e-13 1.36908281e-13 1.16042157e-30 -2.39386929e-34 -1.07034563e-51] energy per atom = 0.01885816860786189 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0