element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 16:06:53 -65.817642 13.841204 BFGS: 1 16:06:53 -72.361734 13.762635 BFGS: 2 16:06:53 -76.644666 13.106125 BFGS: 3 16:06:53 -80.364997 12.333285 BFGS: 4 16:06:53 -83.800136 11.588209 BFGS: 5 16:06:53 -87.219118 11.232323 BFGS: 6 16:06:53 -90.686789 10.783007 BFGS: 7 16:06:53 -94.170472 10.217664 BFGS: 8 16:06:53 -97.567824 9.502640 BFGS: 9 16:06:53 -100.749219 8.563901 BFGS: 10 16:06:53 -103.534939 7.282658 BFGS: 11 16:06:53 -106.050057 5.701289 BFGS: 12 16:06:53 -108.276331 3.904382 BFGS: 13 16:06:53 -110.015502 2.112520 BFGS: 14 16:06:53 -111.016606 1.161490 BFGS: 15 16:06:53 -111.177791 1.519520 BFGS: 16 16:06:53 -111.236685 1.478936 BFGS: 17 16:06:53 -111.287115 1.439735 BFGS: 18 16:06:53 -111.355403 1.419228 BFGS: 19 16:06:53 -111.414904 1.417304 BFGS: 20 16:06:53 -111.491143 1.391673 BFGS: 21 16:06:53 -111.570221 1.364658 BFGS: 22 16:06:53 -111.652445 1.337280 BFGS: 23 16:06:53 -111.737028 1.309873 BFGS: 24 16:06:53 -111.823300 1.282725 BFGS: 25 16:06:54 -111.910735 1.256011 BFGS: 26 16:06:54 -111.998901 1.249868 BFGS: 27 16:06:54 -112.087443 1.257568 BFGS: 28 16:06:54 -112.176062 1.257730 BFGS: 29 16:06:54 -112.264509 1.251912 BFGS: 30 16:06:54 -112.352582 1.241317 BFGS: 31 16:06:54 -112.440113 1.226885 BFGS: 32 16:06:54 -112.526971 1.209359 BFGS: 33 16:06:54 -112.613050 1.189331 BFGS: 34 16:06:54 -112.698270 1.167271 BFGS: 35 16:06:55 -112.782574 1.143562 BFGS: 36 16:06:55 -112.865918 1.118507 BFGS: 37 16:06:55 -112.948276 1.092355 BFGS: 38 16:06:55 -113.029634 1.065306 BFGS: 39 16:06:55 -113.109988 1.037524 BFGS: 40 16:06:55 -113.189343 1.009143 BFGS: 41 16:06:56 -113.267712 0.980271 BFGS: 42 16:06:56 -113.345113 0.953741 BFGS: 43 16:06:56 -113.421570 0.955957 BFGS: 44 16:06:56 -113.497112 0.958133 BFGS: 45 16:06:56 -113.568674 1.114948 BFGS: 46 16:06:56 -113.634189 1.269808 BFGS: 47 16:06:56 -113.701684 1.371058 BFGS: 48 16:06:56 -113.764858 1.464232 BFGS: 49 16:06:56 -113.827072 1.528762 BFGS: 50 16:06:56 -113.885373 1.590696 BFGS: 51 16:06:56 -113.942183 1.634786 BFGS: 52 16:06:57 -113.996162 1.678373 BFGS: 53 16:06:57 -114.049171 1.709622 BFGS: 54 16:06:57 -114.100417 1.741639 BFGS: 55 16:06:57 -114.151378 1.763857 BFGS: 56 16:06:57 -114.201312 1.787884 BFGS: 57 16:06:57 -114.251512 1.802747 BFGS: 58 16:06:57 -114.301063 1.820760 BFGS: 59 16:06:57 -114.351306 1.828733 BFGS: 60 16:06:57 -114.400968 1.842079 BFGS: 61 16:06:57 -114.451708 1.842959 BFGS: 62 16:06:57 -114.501678 1.852706 BFGS: 63 16:06:58 -114.553102 1.846399 BFGS: 64 16:06:58 -114.603476 1.852479 BFGS: 65 16:06:58 -114.655485 1.840335 BFGS: 66 16:06:58 -114.706423 1.840557 BFGS: 67 16:06:58 -114.758791 1.824263 BFGS: 68 16:06:58 -114.810319 1.816971 BFGS: 69 16:06:58 -114.862896 1.796432 BFGS: 70 16:06:58 -114.914810 1.781735 BFGS: 71 16:06:58 -114.967445 1.756028 BFGS: 72 16:06:58 -115.019433 1.734441 BFGS: 73 16:06:58 -115.071898 1.702673 BFGS: 74 16:06:59 -115.123592 1.674631 BFGS: 75 16:06:59 -115.175589 1.635958 BFGS: 76 16:06:59 -115.211532 1.599546 BFGS: 77 16:06:59 -115.260574 1.262785 BFGS: 78 16:06:59 -115.294802 1.229427 BFGS: 79 16:06:59 -115.344514 1.169244 BFGS: 80 16:06:59 -115.388328 1.087550 BFGS: 81 16:07:00 -115.420032 1.002298 BFGS: 82 16:07:00 -115.447537 0.913121 BFGS: 83 16:07:00 -115.467868 0.841997 BFGS: 84 16:07:00 -115.482865 0.769763 BFGS: 85 16:07:00 -115.494360 0.713360 BFGS: 86 16:07:00 -115.504965 0.664743 BFGS: 87 16:07:00 -115.515210 0.628000 BFGS: 88 16:07:00 -115.525816 0.598993 BFGS: 89 16:07:00 -115.536782 0.578175 BFGS: 90 16:07:00 -115.548202 0.563819 BFGS: 91 16:07:00 -115.559932 0.555712 BFGS: 92 16:07:00 -115.571869 0.553128 BFGS: 93 16:07:00 -115.583817 0.555835 BFGS: 94 16:07:01 -115.595580 0.563499 BFGS: 95 16:07:01 -115.606924 0.575965 BFGS: 96 16:07:01 -115.617611 0.593107 BFGS: 97 16:07:01 -115.627403 0.614936 BFGS: 98 16:07:01 -115.636099 0.641639 BFGS: 99 16:07:01 -115.643605 0.673776 BFGS: 100 16:07:01 -115.650139 0.712764 BFGS: 101 16:07:01 -115.656633 0.758049 BFGS: 102 16:07:01 -115.665497 0.802315 BFGS: 103 16:07:01 -115.689027 0.878657 BFGS: 104 16:07:01 -115.734997 0.955762 BFGS: 105 16:07:01 -115.784792 0.969022 BFGS: 106 16:07:01 -115.832135 0.937891 BFGS: 107 16:07:01 -115.878257 0.874156 BFGS: 108 16:07:02 -115.922044 0.778132 BFGS: 109 16:07:02 -115.961152 0.640131 BFGS: 110 16:07:02 -115.989352 0.416412 BFGS: 111 16:07:02 -115.994626 0.350924 BFGS: 112 16:07:02 -115.997339 0.313190 BFGS: 113 16:07:02 -115.997597 0.316667 BFGS: 114 16:07:02 -115.997743 0.321550 BFGS: 115 16:07:02 -115.997793 0.322681 BFGS: 116 16:07:02 -115.997849 0.323300 BFGS: 117 16:07:02 -115.997879 0.322957 BFGS: 118 16:07:02 -115.998027 0.320146 BFGS: 119 16:07:02 -115.998309 0.316062 BFGS: 120 16:07:02 -115.999085 0.307233 BFGS: 121 16:07:02 -116.000987 0.293215 BFGS: 122 16:07:02 -116.005948 0.327876 BFGS: 123 16:07:02 -116.018715 0.529321 BFGS: 124 16:07:02 -116.034735 0.675982 BFGS: 125 16:07:02 -116.052199 0.770438 BFGS: 126 16:07:02 -116.070929 0.841288 BFGS: 127 16:07:02 -116.090569 0.896384 BFGS: 128 16:07:02 -116.110867 0.941242 BFGS: 129 16:07:02 -116.131637 0.978419 BFGS: 130 16:07:02 -116.152745 1.009700 BFGS: 131 16:07:02 -116.174094 1.036185 BFGS: 132 16:07:02 -116.195609 1.058662 BFGS: 133 16:07:02 -116.217230 1.077696 BFGS: 134 16:07:02 -116.238911 1.093722 BFGS: 135 16:07:03 -116.260610 1.107085 BFGS: 136 16:07:03 -116.282294 1.118070 BFGS: 137 16:07:03 -116.303934 1.126922 BFGS: 138 16:07:03 -116.325502 1.133852 BFGS: 139 16:07:03 -116.346975 1.139047 BFGS: 140 16:07:03 -116.368333 1.142672 BFGS: 141 16:07:03 -116.389556 1.144872 BFGS: 142 16:07:03 -116.410627 1.145780 BFGS: 143 16:07:03 -116.431532 1.145509 BFGS: 144 16:07:03 -116.452255 1.144165 BFGS: 145 16:07:03 -116.472784 1.141836 BFGS: 146 16:07:03 -116.493108 1.138606 BFGS: 147 16:07:03 -116.513217 1.134544 BFGS: 148 16:07:03 -116.533102 1.129716 BFGS: 149 16:07:03 -116.552753 1.124176 BFGS: 150 16:07:03 -116.572164 1.117974 BFGS: 151 16:07:03 -116.591327 1.111155 BFGS: 152 16:07:03 -116.610237 1.103756 BFGS: 153 16:07:03 -116.628886 1.095813 BFGS: 154 16:07:03 -116.647270 1.087356 BFGS: 155 16:07:03 -116.665384 1.078412 BFGS: 156 16:07:03 -116.683223 1.069004 BFGS: 157 16:07:03 -116.700782 1.059155 BFGS: 158 16:07:04 -116.718059 1.048881 BFGS: 159 16:07:04 -116.735048 1.038201 BFGS: 160 16:07:04 -116.751747 1.027128 BFGS: 161 16:07:04 -116.768152 1.015677 BFGS: 162 16:07:04 -116.784259 1.003857 BFGS: 163 16:07:04 -116.800066 0.991679 BFGS: 164 16:07:04 -116.815570 0.979152 BFGS: 165 16:07:04 -116.830767 0.966284 BFGS: 166 16:07:04 -116.845655 0.953081 BFGS: 167 16:07:04 -116.860231 0.939549 BFGS: 168 16:07:04 -116.874493 0.925693 BFGS: 169 16:07:04 -116.888439 0.911516 BFGS: 170 16:07:04 -116.902064 0.897022 BFGS: 171 16:07:04 -116.915368 0.882213 BFGS: 172 16:07:04 -116.928348 0.867091 BFGS: 173 16:07:04 -116.941002 0.851657 BFGS: 174 16:07:04 -116.953327 0.835911 BFGS: 175 16:07:04 -116.965321 0.819853 BFGS: 176 16:07:04 -116.976983 0.803482 BFGS: 177 16:07:04 -116.988309 0.786797 BFGS: 178 16:07:04 -116.999299 0.769794 BFGS: 179 16:07:04 -117.009949 0.752472 BFGS: 180 16:07:04 -117.020259 0.734826 BFGS: 181 16:07:04 -117.030226 0.716853 BFGS: 182 16:07:04 -117.039848 0.698545 BFGS: 183 16:07:04 -117.049123 0.679898 BFGS: 184 16:07:05 -117.058051 0.660904 BFGS: 185 16:07:05 -117.066628 0.641555 BFGS: 186 16:07:05 -117.074854 0.621841 BFGS: 187 16:07:05 -117.082727 0.601751 BFGS: 188 16:07:05 -117.090245 0.581273 BFGS: 189 16:07:05 -117.097407 0.560392 BFGS: 190 16:07:05 -117.104211 0.539091 BFGS: 191 16:07:05 -117.110656 0.517352 BFGS: 192 16:07:05 -117.116740 0.495153 BFGS: 193 16:07:05 -117.122462 0.472466 BFGS: 194 16:07:05 -117.127821 0.449261 BFGS: 195 16:07:05 -117.132815 0.425502 BFGS: 196 16:07:06 -117.137442 0.401144 BFGS: 197 16:07:06 -117.141702 0.376133 BFGS: 198 16:07:06 -117.145593 0.350401 BFGS: 199 16:07:06 -117.149114 0.323863 BFGS: 200 16:07:06 -117.152262 0.296408 BFGS: 201 16:07:06 -117.155037 0.267887 BFGS: 202 16:07:06 -117.157435 0.238091 BFGS: 203 16:07:06 -117.159455 0.206715 BFGS: 204 16:07:06 -117.161094 0.173278 BFGS: 205 16:07:06 -117.162349 0.136928 BFGS: 206 16:07:06 -117.163214 0.095847 BFGS: 207 16:07:06 -117.163681 0.046983 BFGS: 208 16:07:06 -117.163834 0.034666 BFGS: 209 16:07:06 -117.164175 0.013909 BFGS: 210 16:07:06 -117.164275 0.019829 BFGS: 211 16:07:06 -117.164306 0.005237 BFGS: 212 16:07:06 -117.164310 0.008731 BFGS: 213 16:07:06 -117.164315 0.003714 BFGS: 214 16:07:06 -117.164317 0.001623 BFGS: 215 16:07:07 -117.164317 0.001143 BFGS: 216 16:07:07 -117.164317 0.000399 BFGS: 217 16:07:07 -117.164317 0.000172 BFGS: 218 16:07:07 -117.164317 0.000034 BFGS: 219 16:07:07 -117.164317 0.000012 BFGS: 220 16:07:07 -117.164317 0.000004 BFGS: 221 16:07:07 -117.164317 0.000001 BFGS: 222 16:07:07 -117.164317 0.000000 BFGS: 223 16:07:07 -117.164317 0.000000 BFGS: 224 16:07:07 -117.164317 0.000000 BFGS: 225 16:07:07 -117.164317 0.000000 BFGS: 226 16:07:07 -117.164317 0.000000 Minimization converged after 226 steps. Maximum force component: 3.751070905277931e-09 eV/Angstrom Maximum stress component: 1.0855150734413002e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.08925354e-01] [6.66666663e-01 3.33333337e-01 6.08925354e-01] [6.66666663e-01 3.33333337e-01 3.91074646e-01] [3.33333330e-01 6.66666670e-01 3.91074646e-01] [6.18786932e-01 3.33333361e-09 4.47592989e-35] [9.99999997e-01 6.18786939e-01 0.00000000e+00] [3.81213061e-01 3.81213068e-01 0.00000000e+00] [3.81213061e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 3.81213068e-01 0.00000000e+00] [6.18786932e-01 6.18786939e-01 4.59506866e-35] [8.78715269e-01 7.57430548e-01 5.00000000e-01] [2.42569452e-01 1.21284731e-01 5.00000000e-01] [8.78715269e-01 1.21284731e-01 5.00000000e-01] [1.21284724e-01 2.42569459e-01 5.00000000e-01] [7.57430541e-01 8.78715276e-01 5.00000000e-01] [1.21284724e-01 8.78715276e-01 5.00000000e-01] [3.52186145e-01 3.33333361e-09 7.87499046e-01] [9.99999997e-01 3.52186152e-01 7.87499046e-01] [6.47813848e-01 6.47813855e-01 7.87499046e-01] [6.47813848e-01 3.33333361e-09 7.87499046e-01] [9.99999997e-01 6.47813855e-01 7.87499046e-01] [3.52186145e-01 3.52186152e-01 7.87499046e-01] [9.99999997e-01 3.52186152e-01 2.12500954e-01] [3.52186145e-01 3.33333361e-09 2.12500954e-01] [6.47813848e-01 6.47813855e-01 2.12500954e-01] [9.99999997e-01 6.47813855e-01 2.12500954e-01] [6.47813848e-01 3.33333361e-09 2.12500954e-01] [3.52186145e-01 3.52186152e-01 2.12500954e-01] [7.78238900e-01 5.56477810e-01 7.00591571e-01] [4.43522190e-01 2.21761100e-01 7.00591571e-01] [7.78238900e-01 2.21761100e-01 7.00591571e-01] [2.21761093e-01 4.43522197e-01 7.00591571e-01] [5.56477803e-01 7.78238907e-01 7.00591571e-01] [2.21761093e-01 7.78238907e-01 7.00591571e-01] [5.56477803e-01 7.78238907e-01 2.99408429e-01] [2.21761093e-01 4.43522197e-01 2.99408429e-01] [2.21761093e-01 7.78238907e-01 2.99408429e-01] [4.43522190e-01 2.21761100e-01 2.99408429e-01] [7.78238900e-01 5.56477810e-01 2.99408429e-01] [7.78238900e-01 2.21761100e-01 2.99408429e-01]] cellpar = Cell([[10.497929059754577, 9.178932222881486e-18, -2.3340141957138317e-36], [-5.248964529877289, 9.091473252874351, 4.461958890293359e-36], [-5.5003659840171345e-36, 1.1772375080850928e-35, 10.290768910233624]]) forces = [[-4.14070291e-30 7.17190782e-30 -3.75107091e-09] [-9.66164012e-30 2.39063594e-30 -3.75107091e-09] [ 5.52093721e-30 -7.17190782e-30 3.75107091e-09] [ 6.90117152e-30 -7.17190782e-30 3.75107091e-09] [ 2.26837265e-10 1.98317954e-28 -3.38249387e-31] [-1.13418633e-10 1.96446834e-10 1.26843520e-31] [-1.13418633e-10 -1.96446834e-10 1.47984107e-31] [-2.26837265e-10 -1.98616784e-28 5.04329373e-47] [ 1.13418633e-10 -1.96446834e-10 5.07374080e-31] [ 1.13418633e-10 1.96446834e-10 -4.96803787e-31] [ 5.41888889e-26 2.44422438e-10 8.85841192e-47] [-2.11676041e-10 -1.22211219e-10 2.77006864e-48] [ 2.11676041e-10 -1.22211219e-10 -9.13541879e-47] [-3.72285697e-26 -2.44422438e-10 -8.85841192e-47] [ 2.11676041e-10 1.22211219e-10 -2.77006864e-48] [-2.11676041e-10 1.22211219e-10 9.13541879e-47] [-6.79517077e-10 -5.90554201e-28 -4.53808259e-10] [ 3.39758539e-10 -5.88479051e-10 -4.53808259e-10] [ 3.39758539e-10 5.88479051e-10 -4.53808259e-10] [ 6.79517077e-10 5.52304026e-28 -4.53808259e-10] [-3.39758539e-10 5.88479051e-10 -4.53808259e-10] [-3.39758539e-10 -5.88479051e-10 -4.53808259e-10] [ 3.39758539e-10 -5.88479051e-10 4.53808259e-10] [-6.79517077e-10 -5.90554201e-28 4.53808259e-10] [ 3.39758539e-10 5.88479051e-10 4.53808259e-10] [-3.39758539e-10 5.88479051e-10 4.53808259e-10] [ 6.79517077e-10 5.71429113e-28 4.53808259e-10] [-3.39758539e-10 -5.88479051e-10 4.53808259e-10] [-4.95918866e-26 7.72673703e-10 1.73494946e-09] [-6.69155056e-10 -3.86336852e-10 1.73494946e-09] [ 6.69155056e-10 -3.86336852e-10 1.73494946e-09] [ 1.52989463e-25 -7.72673703e-10 1.73494946e-09] [ 6.69155056e-10 3.86336852e-10 1.73494946e-09] [-6.69155056e-10 3.86336852e-10 1.73494946e-09] [ 6.69155056e-10 3.86336852e-10 -1.73494946e-09] [ 8.51481867e-26 -7.72673703e-10 -1.73494946e-09] [-6.69155056e-10 3.86336852e-10 -1.73494946e-09] [-6.69155056e-10 -3.86336852e-10 -1.73494946e-09] [ 1.82493898e-26 7.72673703e-10 -1.73494946e-09] [ 6.69155056e-10 -3.86336852e-10 -1.73494946e-09]] stress = [ 8.59942713e-11 8.59942713e-11 1.08551507e-10 -5.62117471e-33 1.89748197e-46 3.37249693e-26] energy per atom = -2.9291079252577115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0