element(s): ['N', 'O'] AFLOW prototype label: AB_mP8_14_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7939', '0.58596682', '0.97222508', '126.6975', '0.23828438', '0.12511969', '0.20101465', '0.16010558', '0.89661593', '0.24269826'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.76171562 0.12511969 0.03726973] [0.83989442 0.89661593 0.91740732]] spacegroup = 14 cell = [[6.0126, 0, 0], [0, 3.981, 0], [2.7960640567941, 0, 5.9842036086938]] ========================================= Step Time Energy fmax BFGS: 0 16:15:00 -20.298437 0.6585 BFGS: 1 16:15:00 -20.337977 0.6191 BFGS: 2 16:15:00 -20.498953 0.4583 BFGS: 3 16:15:00 -20.622373 0.3545 BFGS: 4 16:15:00 -20.714012 0.2922 BFGS: 5 16:15:00 -20.780405 0.2443 BFGS: 6 16:15:00 -20.825609 0.2119 BFGS: 7 16:15:00 -20.853493 0.1920 BFGS: 8 16:15:00 -20.867145 0.1828 BFGS: 9 16:15:00 -20.870195 0.1808 BFGS: 10 16:15:00 -20.871195 0.1798 BFGS: 11 16:15:00 -20.875953 0.1740 BFGS: 12 16:15:00 -20.881418 0.1668 BFGS: 13 16:15:00 -20.887685 0.1585 BFGS: 14 16:15:00 -20.894524 0.1495 BFGS: 15 16:15:00 -20.901698 0.1400 BFGS: 16 16:15:00 -20.909003 0.1303 BFGS: 17 16:15:00 -20.916267 0.1205 BFGS: 18 16:15:00 -20.923355 0.1109 BFGS: 19 16:15:00 -20.930162 0.1015 BFGS: 20 16:15:00 -20.936613 0.0924 BFGS: 21 16:15:00 -20.942659 0.0836 BFGS: 22 16:15:00 -20.948266 0.0753 BFGS: 23 16:15:00 -20.953419 0.0673 BFGS: 24 16:15:00 -20.958112 0.0598 BFGS: 25 16:15:00 -20.962346 0.0527 BFGS: 26 16:15:00 -20.966129 0.0460 BFGS: 27 16:15:00 -20.969473 0.0397 BFGS: 28 16:15:00 -20.972392 0.0339 BFGS: 29 16:15:00 -20.974903 0.0284 BFGS: 30 16:15:00 -20.977022 0.0234 BFGS: 31 16:15:00 -20.978767 0.0187 BFGS: 32 16:15:00 -20.980155 0.0150 BFGS: 33 16:15:00 -20.981203 0.0124 BFGS: 34 16:15:00 -20.981928 0.0134 BFGS: 35 16:15:00 -20.982342 0.0144 BFGS: 36 16:15:00 -20.982456 0.0149 BFGS: 37 16:15:00 -20.982474 0.0148 BFGS: 38 16:15:00 -20.982523 0.0146 BFGS: 39 16:15:00 -20.982566 0.0143 BFGS: 40 16:15:00 -20.982608 0.0139 BFGS: 41 16:15:00 -20.982651 0.0135 BFGS: 42 16:15:00 -20.982734 0.0131 BFGS: 43 16:15:00 -20.982922 0.0125 BFGS: 44 16:15:00 -20.983386 0.0122 BFGS: 45 16:15:00 -20.984220 0.0284 BFGS: 46 16:15:00 -20.985251 0.0458 BFGS: 47 16:15:00 -20.986523 0.0559 BFGS: 48 16:15:00 -20.987374 0.0416 BFGS: 49 16:15:00 -20.987936 0.0247 BFGS: 50 16:15:00 -20.988256 0.0144 BFGS: 51 16:15:00 -20.988352 0.0054 BFGS: 52 16:15:00 -20.988355 0.0065 BFGS: 53 16:15:00 -20.988357 0.0052 BFGS: 54 16:15:00 -20.988364 0.0064 BFGS: 55 16:15:00 -20.988385 0.0163 BFGS: 56 16:15:00 -20.988418 0.0248 BFGS: 57 16:15:00 -20.988500 0.0355 BFGS: 58 16:15:00 -20.988676 0.0394 BFGS: 59 16:15:00 -20.988934 0.0188 BFGS: 60 16:15:00 -20.989057 0.0050 BFGS: 61 16:15:00 -20.989117 0.0238 BFGS: 62 16:15:00 -20.989127 0.0024 BFGS: 63 16:15:00 -20.989131 0.0047 BFGS: 64 16:15:00 -20.989134 0.0056 BFGS: 65 16:15:00 -20.989136 0.0034 BFGS: 66 16:15:00 -20.989138 0.0032 BFGS: 67 16:15:00 -20.989139 0.0040 BFGS: 68 16:15:00 -20.989141 0.0072 BFGS: 69 16:15:00 -20.989146 0.0125 BFGS: 70 16:15:00 -20.989160 0.0200 BFGS: 71 16:15:00 -20.989201 0.0260 BFGS: 72 16:15:00 -20.989280 0.0158 BFGS: 73 16:15:01 -20.989452 0.0183 BFGS: 74 16:15:01 -20.989535 0.0086 BFGS: 75 16:15:01 -20.989617 0.0192 BFGS: 76 16:15:01 -20.989621 0.0102 BFGS: 77 16:15:01 -20.989629 0.0118 BFGS: 78 16:15:01 -20.989681 0.0101 BFGS: 79 16:15:01 -20.989705 0.0152 BFGS: 80 16:15:01 -20.989717 0.0023 BFGS: 81 16:15:01 -20.989719 0.0035 BFGS: 82 16:15:01 -20.989720 0.0040 BFGS: 83 16:15:01 -20.989721 0.0038 BFGS: 84 16:15:01 -20.989724 0.0026 BFGS: 85 16:15:01 -20.989729 0.0028 BFGS: 86 16:15:01 -20.989740 0.0068 BFGS: 87 16:15:01 -20.989759 0.0136 BFGS: 88 16:15:01 -20.989794 0.0215 BFGS: 89 16:15:01 -20.989885 0.0236 BFGS: 90 16:15:01 -20.989987 0.0223 BFGS: 91 16:15:01 -20.990041 0.0241 BFGS: 92 16:15:01 -20.990068 0.0101 BFGS: 93 16:15:01 -20.990048 0.0524 BFGS: 94 16:15:01 -20.990099 0.0084 BFGS: 95 16:15:01 -20.990109 0.0114 BFGS: 96 16:15:01 -20.990125 0.0345 BFGS: 97 16:15:01 -20.990142 0.0147 BFGS: 98 16:15:01 -20.990157 0.0072 BFGS: 99 16:15:01 -20.990183 0.0098 BFGS: 100 16:15:01 -20.990192 0.0108 BFGS: 101 16:15:01 -20.990200 0.0025 BFGS: 102 16:15:01 -20.990203 0.0075 BFGS: 103 16:15:01 -20.990204 0.0022 BFGS: 104 16:15:01 -20.990205 0.0023 BFGS: 105 16:15:01 -20.990206 0.0023 BFGS: 106 16:15:01 -20.990207 0.0024 BFGS: 107 16:15:01 -20.990209 0.0033 BFGS: 108 16:15:01 -20.990212 0.0033 BFGS: 109 16:15:01 -20.990220 0.0064 BFGS: 110 16:15:01 -20.990187 0.0344 BFGS: 111 16:15:01 -20.990230 0.0186 BFGS: 112 16:15:01 -20.990237 0.0122 BFGS: 113 16:15:01 -20.990116 0.0671 BFGS: 114 16:15:01 -20.990247 0.0088 BFGS: 115 16:15:01 -20.990255 0.0070 BFGS: 116 16:15:01 -20.990274 0.0232 BFGS: 117 16:15:01 -20.990291 0.0014 BFGS: 118 16:15:01 -20.990298 0.0012 BFGS: 119 16:15:01 -20.990315 0.0060 BFGS: 120 16:15:01 -20.990320 0.0042 BFGS: 121 16:15:01 -20.990296 0.0333 BFGS: 122 16:15:01 -20.990324 0.0025 BFGS: 123 16:15:01 -20.990326 0.0006 BFGS: 124 16:15:01 -20.990326 0.0107 BFGS: 125 16:15:01 -20.990328 0.0027 BFGS: 126 16:15:01 -20.990329 0.0030 BFGS: 127 16:15:01 -20.990329 0.0031 BFGS: 128 16:15:01 -20.990330 0.0014 BFGS: 129 16:15:01 -20.990330 0.0008 BFGS: 130 16:15:01 -20.990330 0.0011 BFGS: 131 16:15:01 -20.990330 0.0016 BFGS: 132 16:15:01 -20.990330 0.0023 BFGS: 133 16:15:01 -20.990331 0.0031 BFGS: 134 16:15:01 -20.990332 0.0041 BFGS: 135 16:15:01 -20.990335 0.0052 BFGS: 136 16:15:01 -20.990341 0.0060 BFGS: 137 16:15:01 -20.990348 0.0086 BFGS: 138 16:15:01 -20.990344 0.0140 BFGS: 139 16:15:01 -20.990365 0.0042 BFGS: 140 16:15:01 -20.990359 0.0186 BFGS: 141 16:15:01 -20.990370 0.0065 BFGS: 142 16:15:01 -20.990362 0.0173 BFGS: 143 16:15:01 -20.990371 0.0027 BFGS: 144 16:15:01 -20.990371 0.0011 BFGS: 145 16:15:01 -20.990372 0.0011 BFGS: 146 16:15:01 -20.990372 0.0010 BFGS: 147 16:15:01 -20.990372 0.0013 BFGS: 148 16:15:01 -20.990372 0.0021 BFGS: 149 16:15:01 -20.990373 0.0031 BFGS: 150 16:15:01 -20.990375 0.0022 BFGS: 151 16:15:01 -20.990378 0.0010 BFGS: 152 16:15:02 -20.990379 0.0071 BFGS: 153 16:15:02 -20.990338 0.0369 BFGS: 154 16:15:02 -20.990381 0.0069 BFGS: 155 16:15:02 -20.990382 0.0068 BFGS: 156 16:15:02 -20.990240 0.0740 BFGS: 157 16:15:02 -20.990386 0.0075 BFGS: 158 16:15:02 -20.990389 0.0072 BFGS: 159 16:15:02 -20.990291 0.0638 BFGS: 160 16:15:02 -20.990396 0.0071 BFGS: 161 16:15:02 -20.990401 0.0057 BFGS: 162 16:15:02 -20.990205 0.0840 BFGS: 163 16:15:02 -20.990405 0.0043 BFGS: 164 16:15:02 -20.990407 0.0032 BFGS: 165 16:15:02 -20.990409 0.0126 BFGS: 166 16:15:02 -20.990413 0.0014 BFGS: 167 16:15:02 -20.990413 0.0026 BFGS: 168 16:15:02 -20.990413 0.0045 BFGS: 169 16:15:02 -20.990414 0.0028 BFGS: 170 16:15:02 -20.990414 0.0004 BFGS: 171 16:15:02 -20.990414 0.0001 BFGS: 172 16:15:02 -20.990414 0.0000 BFGS: 173 16:15:02 -20.990414 0.0000 BFGS: 174 16:15:02 -20.990414 0.0000 BFGS: 175 16:15:02 -20.990414 0.0000 BFGS: 176 16:15:02 -20.990414 0.0000 BFGS: 177 16:15:02 -20.990414 0.0000 BFGS: 178 16:15:02 -20.990414 0.0000 BFGS: 179 16:15:02 -20.990414 0.0000 BFGS: 180 16:15:02 -20.990414 0.0000 BFGS: 181 16:15:02 -20.990414 0.0000 BFGS: 182 16:15:02 -20.990414 0.0000 BFGS: 183 16:15:02 -20.990414 0.0000 BFGS: 184 16:15:02 -20.990414 0.0000 BFGS: 185 16:15:02 -20.990414 0.0000 BFGS: 186 16:15:02 -20.990414 0.0000 Minimization converged after 186 steps. Maximum force component: 6.616373921079862e-10 eV/Angstrom Maximum stress component: 2.1745536468496734e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.70945015 0.13092396 0.0580894 ] [0.29054985 0.63092396 0.4419106 ] [0.29054985 0.86907604 0.9419106 ] [0.70945015 0.36907604 0.5580894 ] [0.77629552 0.9064035 0.95459383] [0.22370448 0.4064035 0.54540617] [0.22370448 0.0935965 0.04540617] [0.77629552 0.5935965 0.45459383]] cellpar = Cell([[7.4374995061497025, -2.1837269750770776e-18, 0.08783648670437438], [-1.209147215032419e-18, 4.445042674904979, 8.797048160443876e-19], [3.5450427203529227, 9.608387091692443e-19, 5.736667965162151]]) forces = [[ 1.24913043e-10 -5.85639645e-10 -5.30867448e-10] [-1.24913043e-10 -5.85639645e-10 5.30867448e-10] [-1.24913043e-10 5.85639645e-10 5.30867448e-10] [ 1.24913043e-10 5.85639645e-10 -5.30867448e-10] [ 1.56609420e-10 6.61637392e-10 3.50999502e-10] [-1.56609420e-10 6.61637392e-10 -3.50999502e-10] [-1.56609420e-10 -6.61637392e-10 -3.50999502e-10] [ 1.56609420e-10 -6.61637392e-10 3.50999502e-10]] stress = [-5.57105882e-12 2.17455365e-11 7.30836255e-12 -9.21484578e-31 -6.91011682e-12 -3.74610122e-30] energy per atom = -2.5365107036742063 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0