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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 15:16:29 -65.817641 13.8412 BFGS: 1 15:16:29 -72.361734 13.7626 BFGS: 2 15:16:29 -76.644665 13.1061 BFGS: 3 15:16:29 -80.364997 12.3333 BFGS: 4 15:16:29 -83.800135 11.5882 BFGS: 5 15:16:29 -87.219117 11.2323 BFGS: 6 15:16:29 -90.686788 10.7830 BFGS: 7 15:16:29 -94.170471 10.2177 BFGS: 8 15:16:29 -97.567823 9.5026 BFGS: 9 15:16:29 -100.749218 8.5639 BFGS: 10 15:16:29 -103.534937 7.2827 BFGS: 11 15:16:29 -106.050056 5.7013 BFGS: 12 15:16:29 -108.276329 3.9044 BFGS: 13 15:16:29 -110.015500 2.1125 BFGS: 14 15:16:29 -111.016603 1.1615 BFGS: 15 15:16:29 -111.177786 1.5195 BFGS: 16 15:16:29 -111.236681 1.4789 BFGS: 17 15:16:29 -111.287111 1.4397 BFGS: 18 15:16:29 -111.355399 1.4192 BFGS: 19 15:16:29 -111.414899 1.4173 BFGS: 20 15:16:29 -111.491139 1.3917 BFGS: 21 15:16:29 -111.570217 1.3647 BFGS: 22 15:16:29 -111.652441 1.3373 BFGS: 23 15:16:29 -111.737023 1.3099 BFGS: 24 15:16:29 -111.823296 1.2827 BFGS: 25 15:16:29 -111.910731 1.2560 BFGS: 26 15:16:29 -111.998897 1.2499 BFGS: 27 15:16:29 -112.087439 1.2576 BFGS: 28 15:16:29 -112.176058 1.2577 BFGS: 29 15:16:29 -112.264505 1.2519 BFGS: 30 15:16:29 -112.352578 1.2413 BFGS: 31 15:16:29 -112.440110 1.2269 BFGS: 32 15:16:29 -112.526967 1.2094 BFGS: 33 15:16:29 -112.613046 1.1893 BFGS: 34 15:16:29 -112.698267 1.1673 BFGS: 35 15:16:30 -112.782570 1.1436 BFGS: 36 15:16:30 -112.865914 1.1185 BFGS: 37 15:16:30 -112.948272 1.0924 BFGS: 38 15:16:30 -113.029630 1.0653 BFGS: 39 15:16:30 -113.109985 1.0375 BFGS: 40 15:16:30 -113.189340 1.0091 BFGS: 41 15:16:30 -113.267708 0.9803 BFGS: 42 15:16:30 -113.345109 0.9537 BFGS: 43 15:16:30 -113.421566 0.9560 BFGS: 44 15:16:30 -113.497108 0.9581 BFGS: 45 15:16:31 -113.568671 1.1150 BFGS: 46 15:16:31 -113.634185 1.2698 BFGS: 47 15:16:31 -113.701680 1.3711 BFGS: 48 15:16:31 -113.764854 1.4642 BFGS: 49 15:16:31 -113.827068 1.5288 BFGS: 50 15:16:31 -113.885369 1.5907 BFGS: 51 15:16:32 -113.942179 1.6348 BFGS: 52 15:16:32 -113.996158 1.6784 BFGS: 53 15:16:32 -114.049167 1.7096 BFGS: 54 15:16:32 -114.100413 1.7416 BFGS: 55 15:16:32 -114.151374 1.7639 BFGS: 56 15:16:33 -114.201308 1.7879 BFGS: 57 15:16:33 -114.251508 1.8027 BFGS: 58 15:16:33 -114.301059 1.8208 BFGS: 59 15:16:33 -114.351302 1.8287 BFGS: 60 15:16:34 -114.400964 1.8421 BFGS: 61 15:16:34 -114.451704 1.8430 BFGS: 62 15:16:35 -114.501674 1.8527 BFGS: 63 15:16:35 -114.553098 1.8464 BFGS: 64 15:16:35 -114.603472 1.8525 BFGS: 65 15:16:35 -114.655481 1.8403 BFGS: 66 15:16:36 -114.706419 1.8406 BFGS: 67 15:16:36 -114.758787 1.8243 BFGS: 68 15:16:36 -114.810315 1.8170 BFGS: 69 15:16:36 -114.862893 1.7964 BFGS: 70 15:16:37 -114.914807 1.7817 BFGS: 71 15:16:37 -114.967441 1.7560 BFGS: 72 15:16:37 -115.019429 1.7344 BFGS: 73 15:16:37 -115.071895 1.7027 BFGS: 74 15:16:37 -115.123589 1.6746 BFGS: 75 15:16:37 -115.175586 1.6360 BFGS: 76 15:16:37 -115.211528 1.5995 BFGS: 77 15:16:37 -115.260570 1.2628 BFGS: 78 15:16:37 -115.294798 1.2294 BFGS: 79 15:16:37 -115.344510 1.1692 BFGS: 80 15:16:38 -115.388325 1.0875 BFGS: 81 15:16:38 -115.420028 1.0023 BFGS: 82 15:16:38 -115.447534 0.9131 BFGS: 83 15:16:38 -115.467864 0.8420 BFGS: 84 15:16:38 -115.482861 0.7698 BFGS: 85 15:16:38 -115.494356 0.7134 BFGS: 86 15:16:39 -115.504961 0.6647 BFGS: 87 15:16:39 -115.515206 0.6280 BFGS: 88 15:16:39 -115.525812 0.5990 BFGS: 89 15:16:39 -115.536778 0.5782 BFGS: 90 15:16:39 -115.548198 0.5638 BFGS: 91 15:16:39 -115.559928 0.5557 BFGS: 92 15:16:39 -115.571865 0.5531 BFGS: 93 15:16:39 -115.583813 0.5558 BFGS: 94 15:16:40 -115.595576 0.5635 BFGS: 95 15:16:40 -115.606920 0.5760 BFGS: 96 15:16:40 -115.617607 0.5931 BFGS: 97 15:16:40 -115.627399 0.6149 BFGS: 98 15:16:40 -115.636095 0.6416 BFGS: 99 15:16:40 -115.643601 0.6738 BFGS: 100 15:16:41 -115.650135 0.7128 BFGS: 101 15:16:41 -115.656629 0.7580 BFGS: 102 15:16:41 -115.665494 0.8023 BFGS: 103 15:16:41 -115.689024 0.8787 BFGS: 104 15:16:42 -115.734993 0.9558 BFGS: 105 15:16:42 -115.784788 0.9690 BFGS: 106 15:16:42 -115.832132 0.9379 BFGS: 107 15:16:42 -115.878253 0.8742 BFGS: 108 15:16:42 -115.922040 0.7781 BFGS: 109 15:16:42 -115.961148 0.6401 BFGS: 110 15:16:43 -115.989348 0.4164 BFGS: 111 15:16:43 -115.994622 0.3509 BFGS: 112 15:16:43 -115.997336 0.3132 BFGS: 113 15:16:43 -115.997594 0.3167 BFGS: 114 15:16:43 -115.997739 0.3216 BFGS: 115 15:16:43 -115.997789 0.3227 BFGS: 116 15:16:43 -115.997845 0.3233 BFGS: 117 15:16:44 -115.997875 0.3230 BFGS: 118 15:16:44 -115.998023 0.3201 BFGS: 119 15:16:44 -115.998305 0.3161 BFGS: 120 15:16:44 -115.999082 0.3072 BFGS: 121 15:16:44 -116.000984 0.2932 BFGS: 122 15:16:44 -116.005948 0.3279 BFGS: 123 15:16:44 -116.018720 0.5294 BFGS: 124 15:16:45 -116.034740 0.6760 BFGS: 125 15:16:45 -116.052206 0.7705 BFGS: 126 15:16:45 -116.070937 0.8413 BFGS: 127 15:16:45 -116.090577 0.8964 BFGS: 128 15:16:45 -116.110876 0.9413 BFGS: 129 15:16:45 -116.131645 0.9784 BFGS: 130 15:16:45 -116.152754 1.0097 BFGS: 131 15:16:45 -116.174104 1.0362 BFGS: 132 15:16:46 -116.195619 1.0587 BFGS: 133 15:16:46 -116.217241 1.0777 BFGS: 134 15:16:46 -116.238921 1.0937 BFGS: 135 15:16:46 -116.260621 1.1071 BFGS: 136 15:16:46 -116.282305 1.1181 BFGS: 137 15:16:46 -116.303944 1.1269 BFGS: 138 15:16:46 -116.325512 1.1338 BFGS: 139 15:16:46 -116.346986 1.1390 BFGS: 140 15:16:46 -116.368343 1.1427 BFGS: 141 15:16:46 -116.389566 1.1449 BFGS: 142 15:16:46 -116.410638 1.1458 BFGS: 143 15:16:46 -116.431542 1.1455 BFGS: 144 15:16:46 -116.452265 1.1442 BFGS: 145 15:16:46 -116.472794 1.1418 BFGS: 146 15:16:47 -116.493118 1.1386 BFGS: 147 15:16:47 -116.513227 1.1345 BFGS: 148 15:16:47 -116.533111 1.1297 BFGS: 149 15:16:47 -116.552762 1.1242 BFGS: 150 15:16:47 -116.572173 1.1180 BFGS: 151 15:16:47 -116.591336 1.1111 BFGS: 152 15:16:47 -116.610245 1.1037 BFGS: 153 15:16:47 -116.628894 1.0958 BFGS: 154 15:16:47 -116.647278 1.0873 BFGS: 155 15:16:47 -116.665391 1.0784 BFGS: 156 15:16:47 -116.683230 1.0690 BFGS: 157 15:16:47 -116.700790 1.0591 BFGS: 158 15:16:47 -116.718066 1.0489 BFGS: 159 15:16:47 -116.735055 1.0382 BFGS: 160 15:16:47 -116.751753 1.0271 BFGS: 161 15:16:48 -116.768158 1.0157 BFGS: 162 15:16:48 -116.784265 1.0038 BFGS: 163 15:16:48 -116.800072 0.9917 BFGS: 164 15:16:48 -116.815575 0.9791 BFGS: 165 15:16:48 -116.830772 0.9663 BFGS: 166 15:16:48 -116.845660 0.9531 BFGS: 167 15:16:48 -116.860236 0.9395 BFGS: 168 15:16:48 -116.874498 0.9257 BFGS: 169 15:16:48 -116.888443 0.9115 BFGS: 170 15:16:48 -116.902068 0.8970 BFGS: 171 15:16:48 -116.915372 0.8822 BFGS: 172 15:16:48 -116.928352 0.8671 BFGS: 173 15:16:48 -116.941005 0.8516 BFGS: 174 15:16:48 -116.953330 0.8359 BFGS: 175 15:16:48 -116.965324 0.8198 BFGS: 176 15:16:48 -116.976985 0.8035 BFGS: 177 15:16:48 -116.988311 0.7868 BFGS: 178 15:16:48 -116.999301 0.7698 BFGS: 179 15:16:49 -117.009951 0.7525 BFGS: 180 15:16:49 -117.020260 0.7348 BFGS: 181 15:16:49 -117.030227 0.7168 BFGS: 182 15:16:49 -117.039849 0.6985 BFGS: 183 15:16:49 -117.049124 0.6799 BFGS: 184 15:16:49 -117.058051 0.6609 BFGS: 185 15:16:49 -117.066629 0.6415 BFGS: 186 15:16:49 -117.074855 0.6218 BFGS: 187 15:16:49 -117.082727 0.6017 BFGS: 188 15:16:49 -117.090245 0.5813 BFGS: 189 15:16:49 -117.097407 0.5604 BFGS: 190 15:16:49 -117.104211 0.5391 BFGS: 191 15:16:49 -117.110655 0.5173 BFGS: 192 15:16:49 -117.116739 0.4951 BFGS: 193 15:16:49 -117.122461 0.4724 BFGS: 194 15:16:49 -117.127820 0.4492 BFGS: 195 15:16:49 -117.132813 0.4255 BFGS: 196 15:16:49 -117.137441 0.4011 BFGS: 197 15:16:49 -117.141700 0.3761 BFGS: 198 15:16:49 -117.145591 0.3504 BFGS: 199 15:16:50 -117.149112 0.3238 BFGS: 200 15:16:50 -117.152260 0.2964 BFGS: 201 15:16:50 -117.155034 0.2679 BFGS: 202 15:16:50 -117.157432 0.2381 BFGS: 203 15:16:50 -117.159452 0.2067 BFGS: 204 15:16:50 -117.161091 0.1733 BFGS: 205 15:16:50 -117.162345 0.1369 BFGS: 206 15:16:50 -117.163210 0.0958 BFGS: 207 15:16:50 -117.163678 0.0470 BFGS: 208 15:16:50 -117.163831 0.0347 BFGS: 209 15:16:50 -117.164171 0.0139 BFGS: 210 15:16:51 -117.164271 0.0198 BFGS: 211 15:16:51 -117.164302 0.0052 BFGS: 212 15:16:51 -117.164306 0.0087 BFGS: 213 15:16:51 -117.164311 0.0037 BFGS: 214 15:16:51 -117.164313 0.0016 BFGS: 215 15:16:51 -117.164313 0.0011 BFGS: 216 15:16:51 -117.164313 0.0004 BFGS: 217 15:16:51 -117.164313 0.0002 BFGS: 218 15:16:51 -117.164313 0.0000 BFGS: 219 15:16:51 -117.164313 0.0000 BFGS: 220 15:16:51 -117.164313 0.0000 BFGS: 221 15:16:51 -117.164313 0.0000 BFGS: 222 15:16:51 -117.164313 0.0000 BFGS: 223 15:16:52 -117.164313 0.0000 BFGS: 224 15:16:52 -117.164313 0.0000 BFGS: 225 15:16:52 -117.164313 0.0000 BFGS: 226 15:16:52 -117.164313 0.0000 Minimization converged after 226 steps. Maximum force component: 3.727458614335989e-09 eV/Angstrom Maximum stress component: 1.0791143223303179e-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 0.00000000e+00] [9.99999997e-01 6.18786938e-01 2.31033254e-35] [3.81213062e-01 3.81213068e-01 4.34818597e-35] [3.81213062e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 3.81213068e-01 0.00000000e+00] [6.18786932e-01 6.18786938e-01 1.28609542e-36] [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([[10.497929106434869, 1.3236628892338862e-17, 2.7246719475495907e-37], [-5.2489645532174345, 9.091473293300675, 1.4068269129377526e-35], [-1.7970396242091283e-35, -3.6517895559655943e-35, 10.290768961245734]]) forces = [[ 7.93634728e-30 -5.97658988e-31 -3.72745861e-09] [ 2.07035146e-30 2.39063595e-30 -3.72745861e-09] [-1.38023431e-30 -2.39063595e-30 3.72745861e-09] [ 3.45058577e-30 -7.17190785e-30 3.72745861e-09] [ 2.25104158e-10 2.83829331e-28 5.84243786e-48] [-1.12552079e-10 1.94945919e-10 3.01661960e-46] [-1.12552079e-10 -1.94945919e-10 -3.07504398e-46] [-2.25104158e-10 -2.84426990e-28 -5.84243786e-48] [ 1.12552079e-10 -1.94945919e-10 -3.01661960e-46] [ 1.12552079e-10 1.94945919e-10 3.07504398e-46] [ 9.69301778e-27 2.42479182e-10 3.78849070e-46] [-2.09993131e-10 -1.21239591e-10 -1.94874775e-46] [ 2.09993131e-10 -1.21239591e-10 -1.83974294e-46] [-9.69301778e-27 -2.42479182e-10 -3.78849070e-46] [ 2.09993131e-10 1.21239591e-10 1.94874775e-46] [-2.09993131e-10 1.21239591e-10 1.83974294e-46] [-6.73839350e-10 -8.11380387e-28 -4.37742318e-10] [ 3.36919675e-10 -5.83561995e-10 -4.37742318e-10] [ 3.36919675e-10 5.83561995e-10 -4.37742318e-10] [ 6.73839350e-10 8.49630562e-28 -4.37742318e-10] [-3.36919675e-10 5.83561995e-10 -4.37742318e-10] [-3.36919675e-10 -5.83561995e-10 -4.37742318e-10] [ 3.36919675e-10 -5.83561995e-10 4.37742318e-10] [-6.73839350e-10 -8.68755650e-28 4.37742318e-10] [ 3.36919675e-10 5.83561995e-10 4.37742318e-10] [-3.36919675e-10 5.83561995e-10 4.37742318e-10] [ 6.73839350e-10 8.87880737e-28 4.37742318e-10] [-3.36919675e-10 -5.83561995e-10 4.37742318e-10] [-2.03685265e-26 7.76600039e-10 1.72663442e-09] [-6.72555362e-10 -3.88300019e-10 1.72663442e-09] [ 6.72555362e-10 -3.88300019e-10 1.72663442e-09] [ 7.20673148e-26 -7.76600039e-10 1.72663442e-09] [ 6.72555362e-10 3.88300019e-10 1.72663442e-09] [-6.72555362e-10 3.88300019e-10 1.72663442e-09] [ 6.72555362e-10 3.88300019e-10 -1.72663442e-09] [ 2.03685265e-26 -7.76600039e-10 -1.72663442e-09] [-6.72555362e-10 3.88300019e-10 -1.72663442e-09] [-6.72555362e-10 -3.88300019e-10 -1.72663442e-09] [-2.03685265e-26 7.76600039e-10 -1.72663442e-09] [ 6.72555362e-10 -3.88300019e-10 -1.72663442e-09]] stress = [8.51642461e-11 8.51642461e-11 1.07911432e-10 1.54582303e-32 2.43404002e-33 1.06140259e-26] energy per atom = -2.929107827445887 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0