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 12:01:13 -20.298437 0.658518 BFGS: 1 12:01:13 -20.337977 0.619139 BFGS: 2 12:01:13 -20.498953 0.458323 BFGS: 3 12:01:13 -20.622373 0.354476 BFGS: 4 12:01:13 -20.714012 0.292239 BFGS: 5 12:01:13 -20.780405 0.244339 BFGS: 6 12:01:13 -20.825609 0.211899 BFGS: 7 12:01:13 -20.853493 0.192017 BFGS: 8 12:01:13 -20.867145 0.182766 BFGS: 9 12:01:13 -20.870195 0.180831 BFGS: 10 12:01:13 -20.871195 0.179808 BFGS: 11 12:01:13 -20.875953 0.174000 BFGS: 12 12:01:13 -20.881418 0.166806 BFGS: 13 12:01:14 -20.887685 0.158498 BFGS: 14 12:01:14 -20.894524 0.149452 BFGS: 15 12:01:14 -20.901698 0.139965 BFGS: 16 12:01:14 -20.909003 0.130265 BFGS: 17 12:01:14 -20.916267 0.120534 BFGS: 18 12:01:14 -20.923355 0.110913 BFGS: 19 12:01:14 -20.930162 0.101511 BFGS: 20 12:01:14 -20.936613 0.092405 BFGS: 21 12:01:14 -20.942659 0.083650 BFGS: 22 12:01:14 -20.948266 0.075281 BFGS: 23 12:01:14 -20.953419 0.067322 BFGS: 24 12:01:14 -20.958112 0.059783 BFGS: 25 12:01:14 -20.962346 0.052670 BFGS: 26 12:01:14 -20.966129 0.045981 BFGS: 27 12:01:14 -20.969473 0.039711 BFGS: 28 12:01:14 -20.972392 0.033854 BFGS: 29 12:01:14 -20.974903 0.028405 BFGS: 30 12:01:14 -20.977022 0.023357 BFGS: 31 12:01:14 -20.978767 0.018714 BFGS: 32 12:01:14 -20.980155 0.015006 BFGS: 33 12:01:14 -20.981203 0.012411 BFGS: 34 12:01:14 -20.981928 0.013448 BFGS: 35 12:01:14 -20.982342 0.014374 BFGS: 36 12:01:14 -20.982456 0.014859 BFGS: 37 12:01:14 -20.982474 0.014836 BFGS: 38 12:01:14 -20.982523 0.014634 BFGS: 39 12:01:14 -20.982566 0.014286 BFGS: 40 12:01:14 -20.982608 0.013872 BFGS: 41 12:01:14 -20.982651 0.013498 BFGS: 42 12:01:14 -20.982734 0.013050 BFGS: 43 12:01:14 -20.982922 0.012494 BFGS: 44 12:01:14 -20.983386 0.012249 BFGS: 45 12:01:14 -20.984220 0.028420 BFGS: 46 12:01:14 -20.985251 0.045838 BFGS: 47 12:01:14 -20.986523 0.055883 BFGS: 48 12:01:14 -20.987374 0.041595 BFGS: 49 12:01:14 -20.987936 0.024670 BFGS: 50 12:01:14 -20.988256 0.014367 BFGS: 51 12:01:14 -20.988352 0.005414 BFGS: 52 12:01:14 -20.988355 0.006507 BFGS: 53 12:01:14 -20.988357 0.005203 BFGS: 54 12:01:14 -20.988364 0.006411 BFGS: 55 12:01:14 -20.988385 0.016263 BFGS: 56 12:01:14 -20.988418 0.024775 BFGS: 57 12:01:14 -20.988500 0.035515 BFGS: 58 12:01:14 -20.988676 0.039401 BFGS: 59 12:01:14 -20.988934 0.018790 BFGS: 60 12:01:14 -20.989057 0.004973 BFGS: 61 12:01:14 -20.989117 0.023804 BFGS: 62 12:01:14 -20.989127 0.002408 BFGS: 63 12:01:14 -20.989131 0.004678 BFGS: 64 12:01:14 -20.989134 0.005617 BFGS: 65 12:01:14 -20.989136 0.003364 BFGS: 66 12:01:14 -20.989138 0.003244 BFGS: 67 12:01:14 -20.989139 0.004038 BFGS: 68 12:01:14 -20.989141 0.007231 BFGS: 69 12:01:14 -20.989146 0.012499 BFGS: 70 12:01:14 -20.989160 0.019975 BFGS: 71 12:01:14 -20.989201 0.026038 BFGS: 72 12:01:14 -20.989280 0.015804 BFGS: 73 12:01:14 -20.989452 0.018309 BFGS: 74 12:01:14 -20.989535 0.008637 BFGS: 75 12:01:14 -20.989617 0.019216 BFGS: 76 12:01:15 -20.989621 0.010206 BFGS: 77 12:01:15 -20.989629 0.011799 BFGS: 78 12:01:15 -20.989681 0.010080 BFGS: 79 12:01:15 -20.989705 0.015241 BFGS: 80 12:01:15 -20.989717 0.002321 BFGS: 81 12:01:15 -20.989719 0.003469 BFGS: 82 12:01:15 -20.989720 0.004022 BFGS: 83 12:01:15 -20.989721 0.003800 BFGS: 84 12:01:15 -20.989724 0.002567 BFGS: 85 12:01:15 -20.989729 0.002790 BFGS: 86 12:01:15 -20.989740 0.006827 BFGS: 87 12:01:15 -20.989759 0.013605 BFGS: 88 12:01:15 -20.989794 0.021531 BFGS: 89 12:01:15 -20.989885 0.023554 BFGS: 90 12:01:15 -20.989987 0.022270 BFGS: 91 12:01:15 -20.990041 0.024058 BFGS: 92 12:01:15 -20.990068 0.010083 BFGS: 93 12:01:15 -20.990048 0.052420 BFGS: 94 12:01:15 -20.990099 0.008408 BFGS: 95 12:01:15 -20.990109 0.011417 BFGS: 96 12:01:15 -20.990125 0.034525 BFGS: 97 12:01:16 -20.990142 0.014699 BFGS: 98 12:01:16 -20.990157 0.007161 BFGS: 99 12:01:16 -20.990183 0.009823 BFGS: 100 12:01:16 -20.990192 0.010801 BFGS: 101 12:01:16 -20.990200 0.002535 BFGS: 102 12:01:16 -20.990203 0.007494 BFGS: 103 12:01:16 -20.990204 0.002243 BFGS: 104 12:01:16 -20.990205 0.002274 BFGS: 105 12:01:16 -20.990206 0.002317 BFGS: 106 12:01:16 -20.990207 0.002351 BFGS: 107 12:01:16 -20.990209 0.003336 BFGS: 108 12:01:16 -20.990212 0.003264 BFGS: 109 12:01:16 -20.990220 0.006403 BFGS: 110 12:01:16 -20.990187 0.034351 BFGS: 111 12:01:16 -20.990230 0.018554 BFGS: 112 12:01:16 -20.990237 0.012188 BFGS: 113 12:01:16 -20.990116 0.067056 BFGS: 114 12:01:16 -20.990247 0.008752 BFGS: 115 12:01:16 -20.990255 0.006970 BFGS: 116 12:01:16 -20.990274 0.023186 BFGS: 117 12:01:16 -20.990291 0.001379 BFGS: 118 12:01:16 -20.990298 0.001244 BFGS: 119 12:01:16 -20.990315 0.006041 BFGS: 120 12:01:17 -20.990320 0.004161 BFGS: 121 12:01:17 -20.990296 0.033280 BFGS: 122 12:01:17 -20.990324 0.002494 BFGS: 123 12:01:17 -20.990326 0.000640 BFGS: 124 12:01:17 -20.990326 0.010694 BFGS: 125 12:01:17 -20.990328 0.002720 BFGS: 126 12:01:17 -20.990329 0.002959 BFGS: 127 12:01:17 -20.990329 0.003084 BFGS: 128 12:01:17 -20.990330 0.001434 BFGS: 129 12:01:17 -20.990330 0.000796 BFGS: 130 12:01:17 -20.990330 0.001070 BFGS: 131 12:01:17 -20.990330 0.001617 BFGS: 132 12:01:17 -20.990330 0.002274 BFGS: 133 12:01:17 -20.990331 0.003139 BFGS: 134 12:01:17 -20.990332 0.004066 BFGS: 135 12:01:17 -20.990335 0.005154 BFGS: 136 12:01:17 -20.990341 0.006026 BFGS: 137 12:01:17 -20.990348 0.008567 BFGS: 138 12:01:17 -20.990344 0.013981 BFGS: 139 12:01:17 -20.990365 0.004250 BFGS: 140 12:01:17 -20.990359 0.018632 BFGS: 141 12:01:17 -20.990370 0.006541 BFGS: 142 12:01:17 -20.990362 0.017260 BFGS: 143 12:01:17 -20.990371 0.002651 BFGS: 144 12:01:17 -20.990371 0.001077 BFGS: 145 12:01:17 -20.990372 0.001143 BFGS: 146 12:01:17 -20.990372 0.001031 BFGS: 147 12:01:17 -20.990372 0.001316 BFGS: 148 12:01:17 -20.990372 0.002106 BFGS: 149 12:01:17 -20.990373 0.003061 BFGS: 150 12:01:17 -20.990375 0.002203 BFGS: 151 12:01:17 -20.990378 0.000992 BFGS: 152 12:01:18 -20.990379 0.007113 BFGS: 153 12:01:18 -20.990338 0.036869 BFGS: 154 12:01:18 -20.990381 0.006862 BFGS: 155 12:01:18 -20.990382 0.006842 BFGS: 156 12:01:18 -20.990240 0.073969 BFGS: 157 12:01:18 -20.990386 0.007460 BFGS: 158 12:01:18 -20.990389 0.007207 BFGS: 159 12:01:18 -20.990291 0.063844 BFGS: 160 12:01:18 -20.990396 0.007139 BFGS: 161 12:01:18 -20.990401 0.005747 BFGS: 162 12:01:18 -20.990205 0.084023 BFGS: 163 12:01:18 -20.990405 0.004347 BFGS: 164 12:01:18 -20.990407 0.003152 BFGS: 165 12:01:18 -20.990409 0.012579 BFGS: 166 12:01:18 -20.990413 0.001382 BFGS: 167 12:01:18 -20.990413 0.002650 BFGS: 168 12:01:18 -20.990413 0.004533 BFGS: 169 12:01:18 -20.990414 0.002781 BFGS: 170 12:01:18 -20.990414 0.000358 BFGS: 171 12:01:18 -20.990414 0.000142 BFGS: 172 12:01:18 -20.990414 0.000018 BFGS: 173 12:01:18 -20.990414 0.000036 BFGS: 174 12:01:18 -20.990414 0.000017 BFGS: 175 12:01:18 -20.990414 0.000023 BFGS: 176 12:01:18 -20.990414 0.000034 BFGS: 177 12:01:18 -20.990414 0.000034 BFGS: 178 12:01:18 -20.990414 0.000028 BFGS: 179 12:01:18 -20.990414 0.000014 BFGS: 180 12:01:18 -20.990414 0.000004 BFGS: 181 12:01:18 -20.990414 0.000007 BFGS: 182 12:01:18 -20.990414 0.000004 BFGS: 183 12:01:18 -20.990414 0.000001 BFGS: 184 12:01:18 -20.990414 0.000000 BFGS: 185 12:01:18 -20.990414 0.000000 BFGS: 186 12:01:18 -20.990414 0.000000 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