element(s): ['C', 'Si'] AFLOW prototype label: AB_hP12_186_a2b_a2b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946', '4.9075486', '0.12540823', '6.1691626e-05', '0.79179857', '0.45829706', '0.66680468', '0.33328977'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.2540823e-01] [3.3333333e-01 6.6666667e-01 7.9179857e-01] [3.3333333e-01 6.6666667e-01 4.5829706e-01] [0.0000000e+00 0.0000000e+00 6.1691626e-05] [3.3333333e-01 6.6666667e-01 6.6680468e-01] [3.3333333e-01 6.6666667e-01 3.3328977e-01]] spacegroup = 186 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 15.1869]] ========================================= Step Time Energy fmax BFGS: 0 15:24:53 -161.587756 12.1566 BFGS: 1 15:24:53 -163.299848 11.5644 BFGS: 2 15:24:53 -164.960779 11.2735 BFGS: 3 15:24:53 -166.501250 10.4353 BFGS: 4 15:24:53 -167.999821 10.0568 BFGS: 5 15:24:53 -169.352806 9.1372 BFGS: 6 15:24:53 -170.624098 8.4771 BFGS: 7 15:24:53 -171.745256 7.5152 BFGS: 8 15:24:53 -172.736772 6.5162 BFGS: 9 15:24:53 -173.587545 5.6308 BFGS: 10 15:24:53 -174.267444 4.2714 BFGS: 11 15:24:53 -174.782668 3.3172 BFGS: 12 15:24:53 -175.088936 1.6648 BFGS: 13 15:24:53 -175.156620 2.6590 BFGS: 14 15:24:53 -175.165304 2.5091 BFGS: 15 15:24:53 -175.221824 1.1789 BFGS: 16 15:24:53 -175.228090 0.6114 BFGS: 17 15:24:53 -175.232266 0.3325 BFGS: 18 15:24:54 -175.236628 0.3038 BFGS: 19 15:24:54 -175.259691 1.5490 BFGS: 20 15:24:54 -175.282268 2.7196 BFGS: 21 15:24:54 -175.304529 3.9697 BFGS: 22 15:24:54 -175.325884 5.2482 BFGS: 23 15:24:54 -175.345854 6.5681 BFGS: 24 15:24:54 -175.364290 7.9226 BFGS: 25 15:24:54 -175.381280 9.3124 BFGS: 26 15:24:54 -175.396145 10.7257 BFGS: 27 15:24:54 -175.409206 12.1691 BFGS: 28 15:24:54 -175.421084 13.6009 BFGS: 29 15:24:54 -175.432583 15.1551 BFGS: 30 15:24:54 -175.445163 16.6556 BFGS: 31 15:24:54 -175.458925 18.2490 BFGS: 32 15:24:54 -175.473441 19.9023 BFGS: 33 15:24:54 -175.498265 21.4826 BFGS: 34 15:24:54 -175.546389 23.0361 BFGS: 35 15:24:54 -175.637484 24.4445 BFGS: 36 15:24:54 -175.810409 25.4761 BFGS: 37 15:24:54 -176.119402 25.9495 BFGS: 38 15:24:54 -176.651582 25.4935 BFGS: 39 15:24:54 -177.467993 24.0842 BFGS: 40 15:24:54 -178.421074 22.2596 BFGS: 41 15:24:54 -179.395289 20.5796 BFGS: 42 15:24:54 -180.383565 18.9740 BFGS: 43 15:24:54 -181.417144 17.4838 BFGS: 44 15:24:54 -182.490261 16.1036 BFGS: 45 15:24:54 -183.628225 14.8666 BFGS: 46 15:24:54 -184.853585 13.8043 BFGS: 47 15:24:54 -186.194155 12.9633 BFGS: 48 15:24:54 -187.704622 12.3979 BFGS: 49 15:24:54 -189.429251 12.1072 BFGS: 50 15:24:54 -191.383992 12.0533 BFGS: 51 15:24:55 -193.556173 12.3236 BFGS: 52 15:24:55 -195.926163 13.9532 BFGS: 53 15:24:55 -198.469024 15.4852 BFGS: 54 15:24:55 -201.173519 17.0242 BFGS: 55 15:24:55 -203.969662 18.5431 BFGS: 56 15:24:55 -206.354385 19.8316 BFGS: 57 15:24:55 -208.216914 20.8016 BFGS: 58 15:24:55 -209.823393 21.6111 BFGS: 59 15:24:55 -211.366274 22.3418 BFGS: 60 15:24:55 -212.900679 23.0302 BFGS: 61 15:24:55 -214.430850 23.6421 BFGS: 62 15:24:55 -215.962672 24.2020 BFGS: 63 15:24:55 -217.498478 24.7310 BFGS: 64 15:24:55 -219.035691 25.1793 BFGS: 65 15:24:55 -220.579646 25.5672 BFGS: 66 15:24:55 -222.131320 25.8902 BFGS: 67 15:24:55 -223.691794 26.1422 BFGS: 68 15:24:55 -225.262717 26.3252 BFGS: 69 15:24:55 -226.844490 26.3968 BFGS: 70 15:24:55 -228.441842 26.3949 BFGS: 71 15:24:55 -230.053542 26.2398 BFGS: 72 15:24:55 -231.678135 25.9181 BFGS: 73 15:24:55 -233.307094 25.3814 BFGS: 74 15:24:55 -234.918382 24.5692 BFGS: 75 15:24:55 -236.468131 23.4146 BFGS: 76 15:24:55 -237.897810 21.8677 BFGS: 77 15:24:55 -239.174527 23.7242 BFGS: 78 15:24:55 -240.345283 28.7080 BFGS: 79 15:24:55 -241.377626 32.4766 BFGS: 80 15:24:55 -242.386652 35.0406 BFGS: 81 15:24:55 -243.418439 36.6198 BFGS: 82 15:24:55 -244.483696 37.4583 BFGS: 83 15:24:55 -245.576536 37.7698 BFGS: 84 15:24:56 -246.689433 37.6974 BFGS: 85 15:24:56 -247.814696 37.3659 BFGS: 86 15:24:56 -248.945435 36.8917 BFGS: 87 15:24:56 -250.075140 36.3710 BFGS: 88 15:24:56 -251.205827 35.8421 BFGS: 89 15:24:56 -252.364072 35.2594 BFGS: 90 15:24:56 -253.581108 34.5690 BFGS: 91 15:24:56 -254.888464 33.7558 BFGS: 92 15:24:56 -256.315162 32.8156 BFGS: 93 15:24:56 -257.887028 31.7624 BFGS: 94 15:24:56 -259.624012 30.6092 BFGS: 95 15:24:56 -261.535357 29.4051 BFGS: 96 15:24:56 -263.617083 28.1595 BFGS: 97 15:24:56 -265.832246 26.8914 BFGS: 98 15:24:56 -268.101900 25.6270 BFGS: 99 15:24:56 -270.273298 24.4178 BFGS: 100 15:24:56 -272.133561 23.3490 BFGS: 101 15:24:56 -273.466369 22.4711 BFGS: 102 15:24:56 -274.154545 21.4521 BFGS: 103 15:24:56 -274.588194 20.7648 BFGS: 104 15:24:56 -276.333701 19.1256 BFGS: 105 15:24:56 -278.025083 20.7891 BFGS: 106 15:24:56 -279.774717 21.7776 BFGS: 107 15:24:56 -281.595465 22.4727 BFGS: 108 15:24:56 -283.484788 22.9768 BFGS: 109 15:24:56 -285.429246 23.2605 BFGS: 110 15:24:56 -287.387865 23.1895 BFGS: 111 15:24:56 -289.275945 22.4658 BFGS: 112 15:24:56 -290.855757 20.7321 BFGS: 113 15:24:56 -291.975738 17.3531 BFGS: 114 15:24:57 -292.408430 11.5946 BFGS: 115 15:24:57 -292.493200 11.4710 BFGS: 116 15:24:57 -292.894159 7.1454 BFGS: 117 15:24:57 -292.962606 5.6988 BFGS: 118 15:24:57 -293.051718 4.7630 BFGS: 119 15:24:57 -293.135993 5.4811 BFGS: 120 15:24:57 -293.200319 7.7074 BFGS: 121 15:24:57 -293.233584 9.2958 BFGS: 122 15:24:57 -293.268818 11.1559 BFGS: 123 15:24:57 -293.297846 12.1912 BFGS: 124 15:24:57 -293.381070 14.5480 BFGS: 125 15:24:57 -293.530566 17.0668 BFGS: 126 15:24:57 -293.907240 21.1444 BFGS: 127 15:24:57 -294.378110 24.8087 BFGS: 128 15:24:57 -294.913182 28.0333 BFGS: 129 15:24:57 -295.482995 30.8031 BFGS: 130 15:24:57 -296.071509 33.0729 BFGS: 131 15:24:57 -296.673268 34.8156 BFGS: 132 15:24:57 -297.292960 36.0232 BFGS: 133 15:24:57 -297.949825 36.6545 BFGS: 134 15:24:57 -298.661648 36.7042 BFGS: 135 15:24:57 -299.430014 36.1147 BFGS: 136 15:24:57 -300.297715 34.9566 BFGS: 137 15:24:57 -301.337042 33.2242 BFGS: 138 15:24:57 -302.567983 30.9963 BFGS: 139 15:24:57 -304.030134 28.1380 BFGS: 140 15:24:58 -305.595517 24.7270 BFGS: 141 15:24:58 -307.189294 20.2974 BFGS: 142 15:24:58 -308.338773 19.2780 BFGS: 143 15:24:58 -309.227187 20.7614 BFGS: 144 15:24:58 -309.501709 22.7388 BFGS: 145 15:24:58 -309.679758 22.7530 BFGS: 146 15:24:58 -309.756277 23.0902 BFGS: 147 15:24:58 -309.976044 24.3626 BFGS: 148 15:24:58 -310.245699 25.5273 BFGS: 149 15:24:58 -310.525585 26.9954 BFGS: 150 15:24:58 -310.900067 28.3793 BFGS: 151 15:24:58 -311.333151 29.8716 BFGS: 152 15:24:58 -311.850763 31.3460 BFGS: 153 15:24:58 -312.435070 32.8599 BFGS: 154 15:24:58 -313.081364 34.3837 BFGS: 155 15:24:58 -313.791744 35.9411 BFGS: 156 15:24:58 -314.540868 37.5177 BFGS: 157 15:24:58 -315.342710 39.0635 BFGS: 158 15:24:58 -316.178896 40.6541 BFGS: 159 15:24:58 -317.054659 42.2204 BFGS: 160 15:24:58 -317.960510 43.8114 BFGS: 161 15:24:58 -318.896406 45.3903 BFGS: 162 15:24:58 -319.856564 46.9715 BFGS: 163 15:24:58 -320.844344 48.5270 BFGS: 164 15:24:58 -321.850148 50.1059 BFGS: 165 15:24:59 -322.880258 51.6287 BFGS: 166 15:24:59 -323.925103 53.1426 BFGS: 167 15:24:59 -324.988107 54.6170 BFGS: 168 15:24:59 -326.065117 56.0601 BFGS: 169 15:24:59 -327.149601 57.4545 BFGS: 170 15:24:59 -328.253242 58.7290 BFGS: 171 15:24:59 -329.354409 60.0733 BFGS: 172 15:24:59 -330.479744 61.1201 BFGS: 173 15:24:59 -331.586701 62.3936 BFGS: 174 15:24:59 -332.727351 63.2471 BFGS: 175 15:24:59 -333.838610 64.3177 BFGS: 176 15:24:59 -334.977560 65.0398 BFGS: 177 15:24:59 -336.096587 65.8128 BFGS: 178 15:24:59 -337.224353 66.3412 BFGS: 179 15:24:59 -338.337938 66.8526 BFGS: 180 15:24:59 -339.450647 67.1656 BFGS: 181 15:24:59 -340.549539 67.3888 BFGS: 182 15:24:59 -341.639243 67.4451 BFGS: 183 15:24:59 -342.714017 67.3752 BFGS: 184 15:24:59 -343.776276 67.1538 BFGS: 185 15:24:59 -344.819376 66.7980 BFGS: 186 15:24:59 -345.846722 66.2876 BFGS: 187 15:24:59 -346.851477 65.6428 BFGS: 188 15:24:59 -347.838694 64.8383 BFGS: 189 15:24:59 -348.800277 63.9159 BFGS: 190 15:25:00 -349.744305 62.8117 BFGS: 191 15:25:00 -350.660204 61.6380 BFGS: 192 15:25:00 -351.563488 60.2600 BFGS: 193 15:25:00 -352.432702 58.8698 BFGS: 194 15:25:00 -353.300262 57.0580 BFGS: 195 15:25:00 -354.111939 55.6396 BFGS: 196 15:25:00 -354.956900 53.1546 BFGS: 197 15:25:00 -355.716348 51.7616 BFGS: 198 15:25:00 -356.510102 49.1481 BFGS: 199 15:25:00 -357.252739 47.2302 BFGS: 200 15:25:00 -358.001437 44.6238 BFGS: 201 15:25:00 -358.722152 42.3439 BFGS: 202 15:25:00 -359.435991 39.5552 BFGS: 203 15:25:00 -360.115647 37.0047 BFGS: 204 15:25:00 -360.771991 33.9156 BFGS: 205 15:25:00 -361.372761 31.1609 BFGS: 206 15:25:00 -361.927190 27.7059 BFGS: 207 15:25:00 -362.389736 24.9449 BFGS: 208 15:25:00 -362.787036 20.8363 BFGS: 209 15:25:00 -363.057773 18.4793 BFGS: 210 15:25:00 -363.254047 13.8880 BFGS: 211 15:25:00 -363.343924 11.1074 BFGS: 212 15:25:00 -363.389301 9.6916 BFGS: 213 15:25:00 -363.470561 7.2269 BFGS: 214 15:25:01 -363.608856 7.5121 BFGS: 215 15:25:01 -363.773954 7.3944 BFGS: 216 15:25:01 -364.035224 10.1886 BFGS: 217 15:25:01 -364.314879 12.4285 BFGS: 218 15:25:01 -364.257803 15.2355 BFGS: 219 15:25:01 -365.161344 12.0701 BFGS: 220 15:25:01 -366.039903 10.8321 BFGS: 221 15:25:01 -366.920960 11.7684 BFGS: 222 15:25:01 -367.707346 12.9065 BFGS: 223 15:25:01 -368.610275 12.7412 BFGS: 224 15:25:01 -369.503885 12.8707 BFGS: 225 15:25:01 -370.366303 12.9760 BFGS: 226 15:25:01 -371.208754 12.9821 BFGS: 227 15:25:01 -372.028674 12.8717 BFGS: 228 15:25:01 -372.817031 12.6123 BFGS: 229 15:25:01 -373.568932 12.2324 BFGS: 230 15:25:01 -374.280410 11.6853 BFGS: 231 15:25:01 -374.954921 11.0159 BFGS: 232 15:25:01 -375.595379 10.8920 BFGS: 233 15:25:01 -376.207466 11.9660 BFGS: 234 15:25:01 -376.797222 12.9974 BFGS: 235 15:25:01 -377.372350 14.0218 BFGS: 236 15:25:01 -377.938189 14.9628 BFGS: 237 15:25:01 -378.504370 15.9826 BFGS: 238 15:25:02 -379.076341 17.0738 BFGS: 239 15:25:02 -379.666741 18.0612 BFGS: 240 15:25:02 -380.263443 19.3051 BFGS: 241 15:25:02 -380.895234 20.3001 BFGS: 242 15:25:02 -381.521473 21.1501 BFGS: 243 15:25:02 -382.192598 21.8461 BFGS: 244 15:25:02 -382.898619 22.6875 BFGS: 245 15:25:02 -383.654790 23.2766 BFGS: 246 15:25:02 -384.461895 23.7585 BFGS: 247 15:25:02 -385.328747 23.9803 BFGS: 248 15:25:02 -386.262866 23.9211 BFGS: 249 15:25:02 -387.274903 23.4025 BFGS: 250 15:25:02 -388.374893 22.2720 BFGS: 251 15:25:02 -389.580092 20.1005 BFGS: 252 15:25:02 -390.905988 16.0318 BFGS: 253 15:25:02 -392.283986 10.2294 BFGS: 254 15:25:02 -392.742528 7.9940 BFGS: 255 15:25:02 -393.115129 5.9565 BFGS: 256 15:25:02 -393.376582 4.1781 BFGS: 257 15:25:02 -393.543154 2.4556 BFGS: 258 15:25:02 -393.626953 2.4747 BFGS: 259 15:25:02 -393.654730 2.1588 BFGS: 260 15:25:02 -393.701077 1.4105 BFGS: 261 15:25:02 -393.722108 1.4622 BFGS: 262 15:25:03 -393.732119 0.6197 BFGS: 263 15:25:03 -393.733797 0.1745 BFGS: 264 15:25:03 -393.733981 0.0283 BFGS: 265 15:25:03 -393.733994 0.0063 BFGS: 266 15:25:03 -393.733995 0.0116 BFGS: 267 15:25:03 -393.733997 0.0073 BFGS: 268 15:25:03 -393.733997 0.0040 BFGS: 269 15:25:03 -393.733997 0.0019 BFGS: 270 15:25:03 -393.733998 0.0002 BFGS: 271 15:25:03 -393.733998 0.0000 BFGS: 272 15:25:03 -393.733998 0.0000 BFGS: 273 15:25:03 -393.733998 0.0000 BFGS: 274 15:25:03 -393.733998 0.0000 Minimization converged after 274 steps. Maximum force component: 2.0728668653508674e-09 eV/Angstrom Maximum stress component: 1.4349712096600873e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.60227324e-30 6.40069585e-30 3.26610350e-01] [5.03065173e-30 4.51813825e-30 8.26610350e-01] [3.33333333e-01 6.66666667e-01 8.54246880e-01] [6.66666667e-01 3.33333333e-01 3.54246880e-01] [3.33333333e-01 6.66666667e-01 3.82001709e-01] [6.66666667e-01 3.33333333e-01 8.82001709e-01] [0.00000000e+00 0.00000000e+00 9.72758912e-01] [5.72918994e-30 1.12953456e-29 4.72758912e-01] [3.33333333e-01 6.66666667e-01 6.04231198e-01] [6.66666667e-01 3.33333333e-01 1.04231198e-01] [3.33333333e-01 6.66666667e-01 2.35810952e-01] [6.66666667e-01 3.33333333e-01 7.35810952e-01]] cellpar = Cell([[2.4193100673055463, 2.8317159408503626e-16, -1.239913585798374e-15], [-1.2096550336527732, 2.095183977918046, -5.2440427681530985e-15], [-1.5740119765027411e-15, -1.5683817261032578e-14, 12.331900406096649]]) forces = [[ 9.45661124e-26 9.42781244e-25 -7.41374927e-10] [ 9.45661124e-26 9.42851764e-25 -7.41374927e-10] [ 8.31793790e-26 8.28783198e-25 -6.51684887e-10] [ 8.31386643e-26 8.28818458e-25 -6.51684887e-10] [-5.88432071e-26 -5.87090093e-25 4.61576682e-10] [-5.90620483e-26 -5.86993129e-25 4.61576682e-10] [-5.61969944e-26 -5.59967215e-25 4.40291176e-10] [-5.61925413e-26 -5.59974928e-25 4.40291176e-10] [-2.64574111e-25 -2.63629877e-24 2.07286687e-09] [-2.64581426e-25 -2.63629105e-24 2.07286687e-09] [ 2.01899258e-25 2.01159755e-24 -1.58167912e-09] [ 2.01881445e-25 2.01161077e-24 -1.58167912e-09]] stress = [-1.06403969e-10 -1.06403969e-10 -1.43497121e-10 -6.54296094e-25 1.16134531e-25 1.86104190e-25] energy per atom = -32.81116645898655 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0