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 11:35:17 -161.587756 12.156556 BFGS: 1 11:35:17 -163.299848 11.564407 BFGS: 2 11:35:17 -164.960779 11.273540 BFGS: 3 11:35:17 -166.501250 10.435330 BFGS: 4 11:35:17 -167.999821 10.056773 BFGS: 5 11:35:17 -169.352806 9.137228 BFGS: 6 11:35:17 -170.624098 8.477131 BFGS: 7 11:35:17 -171.745256 7.515234 BFGS: 8 11:35:17 -172.736772 6.516161 BFGS: 9 11:35:17 -173.587545 5.630846 BFGS: 10 11:35:18 -174.267444 4.271386 BFGS: 11 11:35:18 -174.782668 3.317173 BFGS: 12 11:35:18 -175.088936 1.664755 BFGS: 13 11:35:18 -175.156620 2.659000 BFGS: 14 11:35:18 -175.165304 2.509131 BFGS: 15 11:35:18 -175.221824 1.178939 BFGS: 16 11:35:18 -175.228090 0.611395 BFGS: 17 11:35:18 -175.232266 0.332518 BFGS: 18 11:35:18 -175.236628 0.303753 BFGS: 19 11:35:18 -175.259691 1.549034 BFGS: 20 11:35:18 -175.282268 2.719564 BFGS: 21 11:35:18 -175.304529 3.969672 BFGS: 22 11:35:18 -175.325884 5.248248 BFGS: 23 11:35:18 -175.345854 6.568107 BFGS: 24 11:35:18 -175.364290 7.922568 BFGS: 25 11:35:18 -175.381280 9.312353 BFGS: 26 11:35:18 -175.396145 10.725708 BFGS: 27 11:35:18 -175.409206 12.169052 BFGS: 28 11:35:18 -175.421084 13.600875 BFGS: 29 11:35:18 -175.432583 15.155103 BFGS: 30 11:35:18 -175.445163 16.655617 BFGS: 31 11:35:18 -175.458925 18.249021 BFGS: 32 11:35:18 -175.473441 19.902315 BFGS: 33 11:35:18 -175.498265 21.482640 BFGS: 34 11:35:18 -175.546389 23.036133 BFGS: 35 11:35:18 -175.637484 24.444502 BFGS: 36 11:35:18 -175.810409 25.476100 BFGS: 37 11:35:18 -176.119402 25.949472 BFGS: 38 11:35:18 -176.651582 25.493473 BFGS: 39 11:35:18 -177.467993 24.084239 BFGS: 40 11:35:18 -178.421074 22.259573 BFGS: 41 11:35:18 -179.395289 20.579627 BFGS: 42 11:35:19 -180.383565 18.974000 BFGS: 43 11:35:19 -181.417144 17.483811 BFGS: 44 11:35:19 -182.490261 16.103591 BFGS: 45 11:35:19 -183.628225 14.866572 BFGS: 46 11:35:19 -184.853585 13.804258 BFGS: 47 11:35:19 -186.194155 12.963269 BFGS: 48 11:35:19 -187.704622 12.397893 BFGS: 49 11:35:19 -189.429251 12.107226 BFGS: 50 11:35:19 -191.383992 12.053301 BFGS: 51 11:35:19 -193.556173 12.323633 BFGS: 52 11:35:19 -195.926163 13.953217 BFGS: 53 11:35:19 -198.469024 15.485249 BFGS: 54 11:35:19 -201.173519 17.024181 BFGS: 55 11:35:19 -203.969662 18.543109 BFGS: 56 11:35:19 -206.354385 19.831584 BFGS: 57 11:35:19 -208.216914 20.801630 BFGS: 58 11:35:19 -209.823393 21.611064 BFGS: 59 11:35:19 -211.366274 22.341794 BFGS: 60 11:35:19 -212.900679 23.030211 BFGS: 61 11:35:19 -214.430850 23.642095 BFGS: 62 11:35:19 -215.962672 24.201976 BFGS: 63 11:35:19 -217.498478 24.730991 BFGS: 64 11:35:19 -219.035691 25.179290 BFGS: 65 11:35:19 -220.579646 25.567249 BFGS: 66 11:35:19 -222.131320 25.890232 BFGS: 67 11:35:19 -223.691794 26.142231 BFGS: 68 11:35:19 -225.262717 26.325161 BFGS: 69 11:35:19 -226.844490 26.396791 BFGS: 70 11:35:19 -228.441842 26.394916 BFGS: 71 11:35:20 -230.053542 26.239803 BFGS: 72 11:35:20 -231.678135 25.918100 BFGS: 73 11:35:20 -233.307094 25.381432 BFGS: 74 11:35:20 -234.918382 24.569235 BFGS: 75 11:35:20 -236.468131 23.414637 BFGS: 76 11:35:20 -237.897810 21.867705 BFGS: 77 11:35:20 -239.174527 23.724199 BFGS: 78 11:35:20 -240.345283 28.708037 BFGS: 79 11:35:20 -241.377626 32.476583 BFGS: 80 11:35:20 -242.386652 35.040580 BFGS: 81 11:35:20 -243.418439 36.619834 BFGS: 82 11:35:20 -244.483696 37.458345 BFGS: 83 11:35:20 -245.576536 37.769783 BFGS: 84 11:35:20 -246.689433 37.697388 BFGS: 85 11:35:20 -247.814696 37.365939 BFGS: 86 11:35:20 -248.945435 36.891669 BFGS: 87 11:35:20 -250.075140 36.371043 BFGS: 88 11:35:20 -251.205827 35.842106 BFGS: 89 11:35:20 -252.364072 35.259357 BFGS: 90 11:35:20 -253.581108 34.568983 BFGS: 91 11:35:20 -254.888464 33.755813 BFGS: 92 11:35:20 -256.315162 32.815615 BFGS: 93 11:35:20 -257.887028 31.762430 BFGS: 94 11:35:20 -259.624012 30.609180 BFGS: 95 11:35:20 -261.535357 29.405057 BFGS: 96 11:35:20 -263.617083 28.159475 BFGS: 97 11:35:20 -265.832246 26.891438 BFGS: 98 11:35:20 -268.101900 25.627023 BFGS: 99 11:35:21 -270.273298 24.417794 BFGS: 100 11:35:21 -272.133561 23.348990 BFGS: 101 11:35:21 -273.466369 22.471150 BFGS: 102 11:35:21 -274.154545 21.452097 BFGS: 103 11:35:21 -274.588194 20.764766 BFGS: 104 11:35:21 -276.333701 19.125573 BFGS: 105 11:35:21 -278.025083 20.789121 BFGS: 106 11:35:21 -279.774717 21.777614 BFGS: 107 11:35:21 -281.595465 22.472693 BFGS: 108 11:35:21 -283.484788 22.976798 BFGS: 109 11:35:21 -285.429246 23.260521 BFGS: 110 11:35:21 -287.387865 23.189486 BFGS: 111 11:35:21 -289.275945 22.465755 BFGS: 112 11:35:21 -290.855757 20.732052 BFGS: 113 11:35:21 -291.975738 17.353137 BFGS: 114 11:35:21 -292.408430 11.594620 BFGS: 115 11:35:21 -292.493200 11.471046 BFGS: 116 11:35:21 -292.894159 7.145360 BFGS: 117 11:35:21 -292.962606 5.698792 BFGS: 118 11:35:21 -293.051718 4.763037 BFGS: 119 11:35:21 -293.135993 5.481062 BFGS: 120 11:35:21 -293.200319 7.707351 BFGS: 121 11:35:21 -293.233584 9.295760 BFGS: 122 11:35:21 -293.268818 11.155867 BFGS: 123 11:35:21 -293.297846 12.191197 BFGS: 124 11:35:22 -293.381070 14.548007 BFGS: 125 11:35:22 -293.530566 17.066766 BFGS: 126 11:35:22 -293.907240 21.144397 BFGS: 127 11:35:22 -294.378110 24.808707 BFGS: 128 11:35:22 -294.913182 28.033264 BFGS: 129 11:35:22 -295.482995 30.803133 BFGS: 130 11:35:22 -296.071509 33.072862 BFGS: 131 11:35:22 -296.673268 34.815580 BFGS: 132 11:35:22 -297.292960 36.023209 BFGS: 133 11:35:22 -297.949825 36.654544 BFGS: 134 11:35:22 -298.661648 36.704162 BFGS: 135 11:35:22 -299.430014 36.114717 BFGS: 136 11:35:22 -300.297715 34.956568 BFGS: 137 11:35:22 -301.337042 33.224215 BFGS: 138 11:35:22 -302.567983 30.996257 BFGS: 139 11:35:22 -304.030134 28.138005 BFGS: 140 11:35:22 -305.595517 24.726982 BFGS: 141 11:35:22 -307.189294 20.297382 BFGS: 142 11:35:22 -308.338773 19.278036 BFGS: 143 11:35:22 -309.227187 20.761448 BFGS: 144 11:35:22 -309.501709 22.738788 BFGS: 145 11:35:23 -309.679758 22.752997 BFGS: 146 11:35:23 -309.756277 23.090246 BFGS: 147 11:35:23 -309.976044 24.362588 BFGS: 148 11:35:23 -310.245699 25.527292 BFGS: 149 11:35:23 -310.525585 26.995444 BFGS: 150 11:35:23 -310.900067 28.379307 BFGS: 151 11:35:23 -311.333151 29.871602 BFGS: 152 11:35:23 -311.850763 31.345990 BFGS: 153 11:35:23 -312.435070 32.859863 BFGS: 154 11:35:23 -313.081364 34.383733 BFGS: 155 11:35:23 -313.791744 35.941087 BFGS: 156 11:35:23 -314.540868 37.517722 BFGS: 157 11:35:23 -315.342710 39.063470 BFGS: 158 11:35:23 -316.178896 40.654082 BFGS: 159 11:35:23 -317.054659 42.220416 BFGS: 160 11:35:23 -317.960510 43.811446 BFGS: 161 11:35:23 -318.896406 45.390261 BFGS: 162 11:35:23 -319.856564 46.971509 BFGS: 163 11:35:23 -320.844344 48.527044 BFGS: 164 11:35:23 -321.850148 50.105909 BFGS: 165 11:35:23 -322.880258 51.628729 BFGS: 166 11:35:23 -323.925103 53.142580 BFGS: 167 11:35:24 -324.988107 54.616993 BFGS: 168 11:35:24 -326.065117 56.060067 BFGS: 169 11:35:24 -327.149601 57.454532 BFGS: 170 11:35:24 -328.253242 58.729004 BFGS: 171 11:35:24 -329.354409 60.073326 BFGS: 172 11:35:24 -330.479744 61.120136 BFGS: 173 11:35:24 -331.586701 62.393638 BFGS: 174 11:35:24 -332.727351 63.247083 BFGS: 175 11:35:25 -333.838610 64.317748 BFGS: 176 11:35:25 -334.977560 65.039794 BFGS: 177 11:35:25 -336.096587 65.812840 BFGS: 178 11:35:25 -337.224353 66.341177 BFGS: 179 11:35:25 -338.337938 66.852623 BFGS: 180 11:35:25 -339.450647 67.165604 BFGS: 181 11:35:25 -340.549539 67.388756 BFGS: 182 11:35:25 -341.639243 67.445072 BFGS: 183 11:35:25 -342.714017 67.375197 BFGS: 184 11:35:25 -343.776276 67.153790 BFGS: 185 11:35:25 -344.819376 66.798036 BFGS: 186 11:35:25 -345.846722 66.287576 BFGS: 187 11:35:25 -346.851477 65.642838 BFGS: 188 11:35:25 -347.838694 64.838265 BFGS: 189 11:35:25 -348.800277 63.915871 BFGS: 190 11:35:25 -349.744305 62.811680 BFGS: 191 11:35:25 -350.660204 61.638007 BFGS: 192 11:35:25 -351.563488 60.260044 BFGS: 193 11:35:25 -352.432702 58.869758 BFGS: 194 11:35:25 -353.300262 57.057960 BFGS: 195 11:35:25 -354.111939 55.639615 BFGS: 196 11:35:25 -354.956900 53.154568 BFGS: 197 11:35:26 -355.716348 51.761648 BFGS: 198 11:35:26 -356.510102 49.148100 BFGS: 199 11:35:26 -357.252739 47.230154 BFGS: 200 11:35:26 -358.001437 44.623836 BFGS: 201 11:35:26 -358.722152 42.343927 BFGS: 202 11:35:26 -359.435991 39.555220 BFGS: 203 11:35:26 -360.115647 37.004739 BFGS: 204 11:35:26 -360.771991 33.915627 BFGS: 205 11:35:26 -361.372761 31.160887 BFGS: 206 11:35:26 -361.927190 27.705932 BFGS: 207 11:35:26 -362.389736 24.944874 BFGS: 208 11:35:26 -362.787036 20.836278 BFGS: 209 11:35:26 -363.057773 18.479260 BFGS: 210 11:35:26 -363.254047 13.888020 BFGS: 211 11:35:26 -363.343924 11.107439 BFGS: 212 11:35:26 -363.389301 9.691608 BFGS: 213 11:35:26 -363.470561 7.226909 BFGS: 214 11:35:26 -363.608856 7.512140 BFGS: 215 11:35:27 -363.773954 7.394350 BFGS: 216 11:35:27 -364.035224 10.188580 BFGS: 217 11:35:27 -364.314879 12.428466 BFGS: 218 11:35:27 -364.257803 15.235465 BFGS: 219 11:35:27 -365.161344 12.070115 BFGS: 220 11:35:27 -366.039903 10.832139 BFGS: 221 11:35:27 -366.920960 11.768387 BFGS: 222 11:35:27 -367.707346 12.906464 BFGS: 223 11:35:27 -368.610275 12.741199 BFGS: 224 11:35:27 -369.503885 12.870662 BFGS: 225 11:35:27 -370.366303 12.975967 BFGS: 226 11:35:27 -371.208754 12.982140 BFGS: 227 11:35:27 -372.028674 12.871725 BFGS: 228 11:35:27 -372.817031 12.612345 BFGS: 229 11:35:27 -373.568932 12.232425 BFGS: 230 11:35:27 -374.280410 11.685319 BFGS: 231 11:35:27 -374.954921 11.015890 BFGS: 232 11:35:27 -375.595379 10.892025 BFGS: 233 11:35:27 -376.207466 11.966041 BFGS: 234 11:35:27 -376.797222 12.997394 BFGS: 235 11:35:27 -377.372350 14.021843 BFGS: 236 11:35:27 -377.938189 14.962848 BFGS: 237 11:35:27 -378.504370 15.982586 BFGS: 238 11:35:28 -379.076341 17.073785 BFGS: 239 11:35:28 -379.666741 18.061209 BFGS: 240 11:35:28 -380.263443 19.305060 BFGS: 241 11:35:28 -380.895234 20.300107 BFGS: 242 11:35:28 -381.521473 21.150139 BFGS: 243 11:35:28 -382.192598 21.846065 BFGS: 244 11:35:28 -382.898619 22.687522 BFGS: 245 11:35:28 -383.654790 23.276564 BFGS: 246 11:35:28 -384.461895 23.758527 BFGS: 247 11:35:28 -385.328747 23.980266 BFGS: 248 11:35:28 -386.262866 23.921135 BFGS: 249 11:35:28 -387.274903 23.402516 BFGS: 250 11:35:28 -388.374893 22.271969 BFGS: 251 11:35:28 -389.580092 20.100472 BFGS: 252 11:35:28 -390.905988 16.031778 BFGS: 253 11:35:28 -392.283986 10.229391 BFGS: 254 11:35:28 -392.742528 7.993960 BFGS: 255 11:35:28 -393.115129 5.956532 BFGS: 256 11:35:29 -393.376582 4.178084 BFGS: 257 11:35:29 -393.543154 2.455592 BFGS: 258 11:35:29 -393.626953 2.474685 BFGS: 259 11:35:29 -393.654730 2.158814 BFGS: 260 11:35:29 -393.701077 1.410496 BFGS: 261 11:35:29 -393.722108 1.462231 BFGS: 262 11:35:29 -393.732119 0.619711 BFGS: 263 11:35:29 -393.733797 0.174464 BFGS: 264 11:35:29 -393.733981 0.028347 BFGS: 265 11:35:29 -393.733994 0.006338 BFGS: 266 11:35:29 -393.733995 0.011650 BFGS: 267 11:35:29 -393.733997 0.007330 BFGS: 268 11:35:29 -393.733997 0.003952 BFGS: 269 11:35:29 -393.733997 0.001948 BFGS: 270 11:35:29 -393.733998 0.000151 BFGS: 271 11:35:29 -393.733998 0.000005 BFGS: 272 11:35:29 -393.733998 0.000000 BFGS: 273 11:35:29 -393.733998 0.000000 BFGS: 274 11:35:29 -393.733998 0.000000 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