element(s): ['C'] AFLOW prototype label: A_cP1_221_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['1.774'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 221 cell = [[1.774, 0, 0], [0, 1.774, 0], [0, 0, 1.774]] ========================================= Step Time Energy fmax BFGS: 0 17:28:44 -5.428297 12.424747 BFGS: 1 17:28:44 -3.923352 13.058411 BFGS: 2 17:28:44 -4.928927 15.683992 BFGS: 3 17:28:44 -4.282575 17.415113 BFGS: 4 17:28:45 -5.453809 12.378512 BFGS: 5 17:28:45 -3.896682 12.864567 BFGS: 6 17:28:45 -4.890146 15.607395 BFGS: 7 17:28:45 -4.325559 17.270980 BFGS: 8 17:28:45 -5.482893 12.376688 BFGS: 9 17:28:45 -3.866702 12.642670 BFGS: 10 17:28:45 -4.843532 15.488494 BFGS: 11 17:28:45 -4.377064 17.093167 BFGS: 12 17:28:45 -5.518852 12.471924 BFGS: 13 17:28:45 -3.830478 12.368624 BFGS: 14 17:28:45 -4.781930 15.246423 BFGS: 15 17:28:45 -4.445049 16.849794 BFGS: 16 17:28:46 -5.570034 12.767395 BFGS: 17 17:28:46 -3.781061 11.983878 BFGS: 18 17:28:46 -4.690822 14.360924 BFGS: 19 17:28:46 -4.547016 16.465907 BFGS: 20 17:28:46 -5.662964 10.554384 BFGS: 21 17:28:46 -3.774563 11.932518 BFGS: 22 17:28:46 -4.730915 14.879906 BFGS: 23 17:28:46 -4.501691 16.639370 BFGS: 24 17:28:46 -5.619068 12.734671 BFGS: 25 17:28:46 -3.735940 11.623631 BFGS: 26 17:28:46 -4.624748 12.554289 BFGS: 27 17:28:46 -4.626431 16.150910 BFGS: 28 17:28:46 -5.661386 12.894652 BFGS: 29 17:28:46 -5.308639 12.913169 BFGS: 30 17:28:47 -5.543653 12.602230 BFGS: 31 17:28:47 -3.806189 12.180806 BFGS: 32 17:28:47 -4.737482 14.941191 BFGS: 33 17:28:47 -4.494358 16.667011 BFGS: 34 17:28:47 -5.612272 12.808603 BFGS: 35 17:28:47 -3.742137 11.673611 BFGS: 36 17:28:47 -4.630780 12.791343 BFGS: 37 17:28:47 -4.618737 16.182050 BFGS: 38 17:28:47 -5.674120 10.249173 BFGS: 39 17:28:47 -5.358351 12.678399 BFGS: 40 17:28:47 -5.583127 12.834196 BFGS: 41 17:28:47 -3.768855 11.887255 BFGS: 42 17:28:47 -4.669281 13.937745 BFGS: 43 17:28:47 -4.571993 16.368363 BFGS: 44 17:28:48 -5.683959 6.374317 BFGS: 45 17:28:48 -4.931884 15.689200 BFGS: 46 17:28:48 -5.522775 17.658199 BFGS: 47 17:28:48 -3.604103 19.209442 BFGS: 48 17:28:48 -4.947059 14.733865 BFGS: 49 17:28:48 -4.423295 12.315801 BFGS: 50 17:28:48 -5.358327 16.042050 BFGS: 51 17:28:49 -3.791541 18.800397 BFGS: 52 17:28:49 -5.127675 13.839448 BFGS: 53 17:28:49 -4.246179 14.716735 BFGS: 54 17:28:49 -5.300312 15.916602 BFGS: 55 17:28:49 -3.859553 18.636087 BFGS: 56 17:28:49 -5.177024 13.586224 BFGS: 57 17:28:49 -4.193320 14.632690 BFGS: 58 17:28:49 -5.250681 15.889021 BFGS: 59 17:28:49 -3.917500 18.489294 BFGS: 60 17:28:50 -5.216016 13.384955 BFGS: 61 17:28:50 -4.151224 14.474458 BFGS: 62 17:28:50 -5.207155 15.886401 BFGS: 63 17:28:50 -3.967975 18.356269 BFGS: 64 17:28:50 -5.248955 13.215167 BFGS: 65 17:28:50 -4.115586 14.300233 BFGS: 66 17:28:50 -5.168201 15.885849 BFGS: 67 17:28:50 -4.012835 18.233960 BFGS: 68 17:28:50 -5.277915 13.067164 BFGS: 69 17:28:50 -4.084260 14.125830 BFGS: 70 17:28:50 -5.132596 15.880674 BFGS: 71 17:28:50 -4.053580 18.119509 BFGS: 72 17:28:51 -5.304160 12.935335 BFGS: 73 17:28:51 -4.055915 13.955296 BFGS: 74 17:28:51 -5.099356 15.869256 BFGS: 75 17:28:51 -4.091406 18.010366 BFGS: 76 17:28:51 -5.328560 12.816236 BFGS: 77 17:28:51 -4.029626 13.788705 BFGS: 78 17:28:51 -5.067659 15.851365 BFGS: 79 17:28:51 -4.127292 17.904218 BFGS: 80 17:28:51 -5.351782 12.707849 BFGS: 81 17:28:51 -4.004683 13.624568 BFGS: 82 17:28:51 -5.036769 15.826902 BFGS: 83 17:28:52 -4.162105 17.798800 BFGS: 84 17:28:52 -5.374404 12.609344 BFGS: 85 17:28:52 -3.980479 13.460561 BFGS: 86 17:28:52 -5.005947 15.795382 BFGS: 87 17:28:52 -4.196697 17.691647 BFGS: 88 17:28:52 -5.396997 12.521235 BFGS: 89 17:28:52 -3.956425 13.293593 BFGS: 90 17:28:52 -4.974346 15.755517 BFGS: 91 17:28:52 -4.232023 17.579721 BFGS: 92 17:28:52 -5.420217 12.446100 BFGS: 93 17:28:53 -3.931857 13.119464 BFGS: 94 17:28:53 -4.940858 15.704512 BFGS: 95 17:28:53 -4.269319 17.458787 BFGS: 96 17:28:53 -5.444949 12.390512 BFGS: 97 17:28:53 -3.905910 12.932036 BFGS: 98 17:28:53 -4.903819 15.636282 BFGS: 99 17:28:53 -4.310421 17.322180 BFGS: 100 17:28:53 -5.472579 12.370101 BFGS: 101 17:28:53 -3.877274 12.721375 BFGS: 102 17:28:54 -4.860383 15.535752 BFGS: 103 17:28:54 -4.358460 17.158041 BFGS: 104 17:28:54 -5.505677 12.423450 BFGS: 105 17:28:54 -3.843625 12.469216 BFGS: 106 17:28:54 -4.805011 15.353700 BFGS: 107 17:28:54 -4.419564 16.942191 BFGS: 108 17:28:54 -5.550136 12.642465 BFGS: 109 17:28:54 -3.799945 12.132119 BFGS: 110 17:28:54 -4.725822 14.828571 BFGS: 111 17:28:54 -4.507393 16.617799 BFGS: 112 17:28:54 -5.624445 12.646928 BFGS: 113 17:28:55 -3.731025 11.583877 BFGS: 114 17:28:55 -4.621092 12.401946 BFGS: 115 17:28:55 -4.631161 16.131701 BFGS: 116 17:28:55 -5.651870 14.274648 BFGS: 117 17:28:55 -5.287311 13.019638 BFGS: 118 17:28:55 -5.526062 12.504970 BFGS: 119 17:28:55 -3.823353 12.313788 BFGS: 120 17:28:55 -4.769104 15.174268 BFGS: 121 17:28:55 -4.459235 16.797751 BFGS: 122 17:28:55 -5.581616 12.827835 BFGS: 123 17:28:55 -3.770255 11.898374 BFGS: 124 17:28:55 -4.671673 13.991230 BFGS: 125 17:28:56 -4.569187 16.379390 BFGS: 126 17:28:56 -5.682022 7.020473 BFGS: 127 17:28:56 -4.796408 15.316634 BFGS: 128 17:28:56 -5.456430 16.777345 BFGS: 129 17:28:56 -3.677869 19.056055 BFGS: 130 17:28:56 -5.026583 14.347495 BFGS: 131 17:28:56 -4.350393 14.104225 BFGS: 132 17:28:56 -5.367870 16.079136 BFGS: 133 17:28:56 -3.780361 18.826588 BFGS: 134 17:28:56 -5.118964 13.883856 BFGS: 135 17:28:57 -4.255426 14.712805 BFGS: 136 17:28:57 -5.308247 15.925985 BFGS: 137 17:28:57 -3.850260 18.659046 BFGS: 138 17:28:57 -5.170570 13.619471 BFGS: 139 17:28:57 -4.200267 14.652256 BFGS: 140 17:28:57 -5.257561 15.890580 BFGS: 141 17:28:57 -3.909490 18.509960 BFGS: 142 17:28:57 -5.210724 13.412286 BFGS: 143 17:28:57 -4.156946 14.499412 BFGS: 144 17:28:57 -5.213241 15.886373 BFGS: 145 17:28:57 -3.960939 18.375102 BFGS: 146 17:28:57 -5.244394 13.238615 BFGS: 147 17:28:58 -4.120521 14.326072 BFGS: 148 17:28:58 -5.173698 15.886145 BFGS: 149 17:28:58 -4.006523 18.251403 BFGS: 150 17:28:58 -5.273848 13.087826 BFGS: 151 17:28:58 -4.088657 14.151289 BFGS: 152 17:28:58 -5.137667 15.881814 BFGS: 153 17:28:58 -4.047793 18.135962 BFGS: 154 17:28:58 -5.300431 12.953873 BFGS: 155 17:28:58 -4.059939 13.980125 BFGS: 156 17:28:58 -5.104132 15.871343 BFGS: 157 17:28:58 -4.085982 18.026187 BFGS: 158 17:28:58 -5.325057 12.833057 BFGS: 159 17:28:59 -4.033395 13.813022 BFGS: 160 17:28:59 -5.072256 15.854406 BFGS: 161 17:28:59 -4.122098 17.919739 BFGS: 162 17:28:59 -5.348416 12.723174 BFGS: 163 17:28:59 -4.008294 13.648653 BFGS: 164 17:28:59 -5.041293 15.830927 BFGS: 165 17:28:59 -4.157016 17.814360 BFGS: 166 17:28:59 -5.371091 12.623219 BFGS: 167 17:28:59 -3.984018 13.484801 BFGS: 168 17:28:59 -5.010510 15.800502 BFGS: 169 17:28:59 -4.191585 17.707634 BFGS: 170 17:28:59 -5.393650 12.533481 BFGS: 171 17:29:00 -3.959980 13.318499 BFGS: 172 17:29:00 -4.979084 15.761992 BFGS: 173 17:29:00 -4.226735 17.596638 BFGS: 174 17:29:00 -5.416730 12.456154 BFGS: 175 17:29:00 -3.935535 13.145749 BFGS: 176 17:29:00 -4.945961 15.712897 BFGS: 177 17:29:00 -4.263645 17.477370 BFGS: 178 17:29:00 -5.441169 12.397017 BFGS: 179 17:29:00 -3.909859 12.960779 BFGS: 180 17:29:00 -4.909584 15.647817 BFGS: 181 17:29:00 -4.304033 17.343641 BFGS: 182 17:29:00 -5.468252 12.369812 BFGS: 183 17:29:01 -3.881730 12.754401 BFGS: 184 17:29:01 -4.867346 15.553735 BFGS: 185 17:29:01 -4.350769 17.184646 BFGS: 186 17:29:01 -5.500298 12.408216 BFGS: 187 17:29:01 -3.849035 12.510206 BFGS: 188 17:29:01 -4.814270 15.390326 BFGS: 189 17:29:01 -4.409349 16.978833 BFGS: 190 17:29:01 -5.542431 12.594848 BFGS: 191 17:29:01 -3.807371 12.190000 BFGS: 192 17:29:01 -4.739683 14.960583 BFGS: 193 17:29:01 -4.491903 16.676235 BFGS: 194 17:29:01 -5.610029 12.825374 BFGS: 195 17:29:02 -3.744182 11.690066 BFGS: 196 17:29:02 -4.633075 12.876971 BFGS: 197 17:29:02 -4.615843 16.193727 BFGS: 198 17:29:02 -5.677992 9.154318 BFGS: 199 17:29:02 -5.382480 12.576468 BFGS: 200 17:29:02 -5.601269 12.861642 BFGS: 201 17:29:02 -3.752174 11.754221 BFGS: 202 17:29:02 -4.643271 13.228696 BFGS: 203 17:29:02 -4.603177 16.244616 BFGS: 204 17:29:02 -5.689080 4.068598 BFGS: 205 17:29:02 -5.531125 12.530735 BFGS: 206 17:29:02 -5.680590 7.440174 BFGS: 207 17:29:03 -5.473324 16.989162 BFGS: 208 17:29:03 -5.679402 8.704432 BFGS: 209 17:29:03 -5.591040 12.858969 BFGS: 210 17:29:03 -5.681864 7.068983 BFGS: 211 17:29:03 -5.620757 16.870015 BFGS: 212 17:29:03 -5.691552 0.817247 BFGS: 213 17:29:03 -5.691645 0.279603 BFGS: 214 17:29:03 -5.691657 0.002066 BFGS: 215 17:29:03 -5.691657 0.000006 BFGS: 216 17:29:03 -5.691657 0.000000 BFGS: 217 17:29:03 -5.691657 0.000000 BFGS: 218 17:29:03 -5.691657 0.000000 BFGS: 219 17:29:03 -5.691657 0.000000 BFGS: 220 17:29:04 -5.691657 0.000000 Minimization converged after 220 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4028871061628807e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C'] basis = [[0. 0. 0.]] cellpar = Cell([[1.7879398261713169, 1.0247495871389074e-31, -1.3895760057351803e-31], [6.0435775727613e-32, 1.7879398261713162, -4.3897414379434125e-17], [-2.2104649090679856e-32, -4.389741437943415e-17, 1.787939826171316]]) forces = [[0. 0. 0.]] stress = [ 1.40288711e-13 1.40288711e-13 1.40288711e-13 -3.40880758e-29 -1.71056941e-49 6.31265344e-61] energy per atom = -5.5834213972779985 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0