element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 15:06:46 -121.768743 31.940252 BFGS: 1 15:06:46 -124.767462 28.029754 BFGS: 2 15:06:46 -127.392824 24.403167 BFGS: 3 15:06:46 -129.672922 21.040822 BFGS: 4 15:06:46 -131.636264 17.921410 BFGS: 5 15:06:46 -133.322076 15.006911 BFGS: 6 15:06:46 -134.818481 12.179526 BFGS: 7 15:06:46 -136.282365 9.171791 BFGS: 8 15:06:46 -137.749157 5.799007 BFGS: 9 15:06:46 -139.089797 3.035712 BFGS: 10 15:06:46 -140.016428 2.137159 BFGS: 11 15:06:46 -140.233609 4.921796 BFGS: 12 15:06:46 -140.359693 4.756035 BFGS: 13 15:06:46 -140.977799 4.335360 BFGS: 14 15:06:46 -141.638049 4.409112 BFGS: 15 15:06:46 -142.369016 4.628520 BFGS: 16 15:06:46 -143.184438 4.892217 BFGS: 17 15:06:46 -144.103044 5.158171 BFGS: 18 15:06:46 -145.134531 5.449975 BFGS: 19 15:06:46 -146.289626 5.725559 BFGS: 20 15:06:47 -147.562749 6.055416 BFGS: 21 15:06:47 -148.913718 6.386194 BFGS: 22 15:06:47 -150.357059 6.739440 BFGS: 23 15:06:47 -151.903901 7.113048 BFGS: 24 15:06:47 -153.571198 7.515485 BFGS: 25 15:06:47 -155.378915 7.950105 BFGS: 26 15:06:47 -157.357807 8.448342 BFGS: 27 15:06:47 -159.542309 8.974432 BFGS: 28 15:06:47 -161.975938 9.548552 BFGS: 29 15:06:47 -164.729947 10.193300 BFGS: 30 15:06:47 -167.892101 10.910962 BFGS: 31 15:06:47 -171.585857 11.717274 BFGS: 32 15:06:47 -175.945450 12.607162 BFGS: 33 15:06:47 -181.039745 13.546561 BFGS: 34 15:06:47 -186.559081 14.370496 BFGS: 35 15:06:47 -191.108219 14.240155 BFGS: 36 15:06:47 -194.418468 13.325488 BFGS: 37 15:06:47 -196.832601 12.473937 BFGS: 38 15:06:47 -198.206571 10.330006 BFGS: 39 15:06:47 -199.640825 10.297667 BFGS: 40 15:06:47 -200.572905 9.326350 BFGS: 41 15:06:47 -201.464667 8.744607 BFGS: 42 15:06:47 -202.377796 8.367898 BFGS: 43 15:06:47 -203.322141 8.119821 BFGS: 44 15:06:47 -204.286016 7.927947 BFGS: 45 15:06:47 -205.216774 8.891909 BFGS: 46 15:06:47 -206.009063 10.244519 BFGS: 47 15:06:47 -209.005180 10.818927 BFGS: 48 15:06:47 -210.702966 12.221073 BFGS: 49 15:06:48 -212.410022 13.707061 BFGS: 50 15:06:48 -214.097589 15.286451 BFGS: 51 15:06:48 -215.720231 16.969372 BFGS: 52 15:06:48 -217.210809 18.734985 BFGS: 53 15:06:48 -218.514743 20.484302 BFGS: 54 15:06:48 -219.695513 22.028842 BFGS: 55 15:06:48 -220.840980 23.361239 BFGS: 56 15:06:48 -222.008328 24.534692 BFGS: 57 15:06:48 -223.235858 25.593744 BFGS: 58 15:06:48 -224.368928 26.550075 BFGS: 59 15:06:48 -225.375361 27.233434 BFGS: 60 15:06:48 -226.308541 27.764319 BFGS: 61 15:06:48 -227.220233 28.197053 BFGS: 62 15:06:48 -228.145886 28.569864 BFGS: 63 15:06:48 -229.110178 28.907926 BFGS: 64 15:06:48 -230.131875 29.228227 BFGS: 65 15:06:48 -231.226868 29.542925 BFGS: 66 15:06:48 -232.410028 29.861379 BFGS: 67 15:06:48 -233.696434 30.191370 BFGS: 68 15:06:48 -235.103212 30.566019 BFGS: 69 15:06:48 -236.647311 30.939626 BFGS: 70 15:06:48 -238.350078 31.345111 BFGS: 71 15:06:48 -240.243743 31.927223 BFGS: 72 15:06:48 -242.387363 32.432224 BFGS: 73 15:06:48 -244.784130 32.993656 BFGS: 74 15:06:48 -247.479239 33.622415 BFGS: 75 15:06:48 -250.505929 34.326171 BFGS: 76 15:06:48 -253.627185 35.049511 BFGS: 77 15:06:48 -256.845599 35.791947 BFGS: 78 15:06:48 -260.164825 36.552406 BFGS: 79 15:06:49 -263.589165 37.329388 BFGS: 80 15:06:49 -267.127519 38.187040 BFGS: 81 15:06:49 -270.788679 38.991664 BFGS: 82 15:06:49 -274.567791 39.807079 BFGS: 83 15:06:49 -278.470857 40.629307 BFGS: 84 15:06:49 -282.503271 41.453857 BFGS: 85 15:06:49 -286.671018 42.294835 BFGS: 86 15:06:49 -290.981267 43.103685 BFGS: 87 15:06:49 -295.432099 43.952187 BFGS: 88 15:06:49 -300.035813 44.707342 BFGS: 89 15:06:49 -304.768079 45.421724 BFGS: 90 15:06:49 -309.617285 46.074556 BFGS: 91 15:06:49 -314.553354 46.654977 BFGS: 92 15:06:49 -319.537542 47.202424 BFGS: 93 15:06:49 -324.527512 47.643363 BFGS: 94 15:06:49 -329.493805 48.010553 BFGS: 95 15:06:49 -332.796542 48.264786 BFGS: 96 15:06:49 -335.066723 48.346442 BFGS: 97 15:06:49 -336.744916 48.432652 BFGS: 98 15:06:49 -338.153544 48.544896 BFGS: 99 15:06:49 -339.438994 48.669472 BFGS: 100 15:06:49 -340.657600 48.799384 BFGS: 101 15:06:49 -341.836498 48.932642 BFGS: 102 15:06:49 -342.993142 49.068699 BFGS: 103 15:06:50 -344.140560 49.207418 BFGS: 104 15:06:50 -345.289079 49.348783 BFGS: 105 15:06:50 -346.447127 49.492798 BFGS: 106 15:06:50 -347.621736 49.639462 BFGS: 107 15:06:50 -348.818919 49.788758 BFGS: 108 15:06:50 -350.043955 49.940651 BFGS: 109 15:06:50 -351.301615 50.095083 BFGS: 110 15:06:50 -352.596332 50.251968 BFGS: 111 15:06:50 -353.932333 50.411188 BFGS: 112 15:06:50 -355.313744 50.572577 BFGS: 113 15:06:50 -356.744987 50.747006 BFGS: 114 15:06:50 -358.223963 50.907008 BFGS: 115 15:06:50 -359.756806 51.074521 BFGS: 116 15:06:50 -361.355626 51.240262 BFGS: 117 15:06:50 -363.022083 51.444830 BFGS: 118 15:06:50 -364.742533 51.679002 BFGS: 119 15:06:50 -366.501166 51.825266 BFGS: 120 15:06:50 -368.330589 51.995503 BFGS: 121 15:06:50 -370.267613 52.146070 BFGS: 122 15:06:50 -372.299550 52.303299 BFGS: 123 15:06:50 -374.447045 52.444902 BFGS: 124 15:06:50 -376.708661 52.583455 BFGS: 125 15:06:50 -379.101417 52.702607 BFGS: 126 15:06:51 -381.629315 52.809163 BFGS: 127 15:06:51 -384.310558 52.886183 BFGS: 128 15:06:51 -387.153034 52.937461 BFGS: 129 15:06:51 -390.179689 52.939779 BFGS: 130 15:06:51 -393.401897 52.895605 BFGS: 131 15:06:51 -396.852670 52.764878 BFGS: 132 15:06:51 -400.547788 52.587073 BFGS: 133 15:06:51 -404.526521 52.203395 BFGS: 134 15:06:51 -408.802286 51.792440 BFGS: 135 15:06:51 -413.407267 50.880017 BFGS: 136 15:06:51 -417.954117 50.397604 BFGS: 137 15:06:51 -422.342273 53.671955 BFGS: 138 15:06:51 -426.686716 57.157637 BFGS: 139 15:06:51 -430.834177 60.409818 BFGS: 140 15:06:51 -434.890996 63.741434 BFGS: 141 15:06:51 -438.792538 66.800768 BFGS: 142 15:06:51 -442.564328 69.755556 BFGS: 143 15:06:51 -446.185569 72.377352 BFGS: 144 15:06:51 -449.669109 74.651531 BFGS: 145 15:06:51 -453.018309 76.360169 BFGS: 146 15:06:51 -456.268848 77.388110 BFGS: 147 15:06:52 -459.470267 77.410503 BFGS: 148 15:06:52 -462.725992 76.120809 BFGS: 149 15:06:52 -466.143951 73.040646 BFGS: 150 15:06:52 -470.059310 67.178494 BFGS: 151 15:06:52 -475.094527 56.435891 BFGS: 152 15:06:52 -483.035012 33.814551 BFGS: 153 15:06:52 -489.361442 26.043267 BFGS: 154 15:06:52 -492.810371 10.656685 BFGS: 155 15:06:52 -493.435851 1.950779 BFGS: 156 15:06:52 -493.455893 0.263038 BFGS: 157 15:06:52 -493.456328 0.077926 BFGS: 158 15:06:52 -493.456385 0.051364 BFGS: 159 15:06:52 -493.456392 0.011714 BFGS: 160 15:06:52 -493.456392 0.001240 BFGS: 161 15:06:52 -493.456392 0.000081 BFGS: 162 15:06:52 -493.456392 0.000008 BFGS: 163 15:06:52 -493.456392 0.000000 BFGS: 164 15:06:52 -493.456392 0.000000 BFGS: 165 15:06:52 -493.456392 0.000000 Minimization converged after 165 steps. Maximum force component: 5.983167111386334e-10 eV/Angstrom Maximum stress component: 3.540103163018188e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 4.80880684e-01] [0.00000000e+00 1.03900403e-16 5.19119316e-01] [6.66666667e-01 3.33333333e-01 8.14214017e-01] [6.66666667e-01 3.33333333e-01 8.52452650e-01] [3.33333333e-01 6.66666667e-01 1.47547350e-01] [3.33333333e-01 6.66666667e-01 1.85785983e-01] [1.14897458e-17 1.22986882e-29 2.18383104e-01] [1.00000000e+00 0.00000000e+00 7.81616896e-01] [6.66666667e-01 3.33333333e-01 5.51716437e-01] [6.66666667e-01 3.33333333e-01 1.14950230e-01] [3.33333333e-01 6.66666667e-01 8.85049770e-01] [3.33333333e-01 6.66666667e-01 4.48283563e-01]] cellpar = Cell([[1.4812931261422337, -2.6664148010433925e-17, 2.660952600164861e-15], [-0.7406465630711169, 1.2828374776904505, 9.682448960039513e-15], [3.1164315999108324e-14, 9.627636975685221e-14, 37.52143241423162]]) forces = [[ 2.52738107e-25 7.80747407e-25 3.04283400e-10] [-2.52736030e-25 -7.80758202e-25 -3.04283400e-10] [ 2.52719411e-25 7.80758202e-25 3.04283400e-10] [-2.52746417e-25 -7.80761800e-25 -3.04283400e-10] [ 2.52738107e-25 7.80747407e-25 3.04283400e-10] [-2.52746417e-25 -7.80761800e-25 -3.04283400e-10] [-4.96923290e-25 -1.53522646e-24 -5.98316711e-10] [ 4.96939909e-25 1.53522646e-24 5.98316711e-10] [-4.96936339e-25 -1.53522646e-24 -5.98316711e-10] [ 4.96939909e-25 1.53522646e-24 5.98316711e-10] [-4.96925367e-25 -1.53523006e-24 -5.98316711e-10] [ 4.96954451e-25 1.53522286e-24 5.98316711e-10]] stress = [-3.54010316e-10 -3.54010316e-10 1.16078201e-10 -1.25096852e-25 1.49499221e-25 -1.40655115e-25] energy per atom = -41.121365993664156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0