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 09:35:25 -121.768743 31.940252 BFGS: 1 09:35:25 -124.767462 28.029754 BFGS: 2 09:35:25 -127.392824 24.403167 BFGS: 3 09:35:25 -129.672922 21.040822 BFGS: 4 09:35:25 -131.636264 17.921410 BFGS: 5 09:35:25 -133.322076 15.006911 BFGS: 6 09:35:25 -134.818481 12.179526 BFGS: 7 09:35:25 -136.282365 9.171791 BFGS: 8 09:35:25 -137.749157 5.799007 BFGS: 9 09:35:25 -139.089797 3.035712 BFGS: 10 09:35:25 -140.016428 2.137159 BFGS: 11 09:35:25 -140.233609 4.921796 BFGS: 12 09:35:25 -140.359693 4.756035 BFGS: 13 09:35:25 -140.977799 4.335360 BFGS: 14 09:35:25 -141.638049 4.409112 BFGS: 15 09:35:25 -142.369016 4.628520 BFGS: 16 09:35:26 -143.184438 4.892217 BFGS: 17 09:35:26 -144.103044 5.158171 BFGS: 18 09:35:26 -145.134531 5.449975 BFGS: 19 09:35:26 -146.289626 5.725559 BFGS: 20 09:35:26 -147.562749 6.055416 BFGS: 21 09:35:26 -148.913718 6.386194 BFGS: 22 09:35:26 -150.357059 6.739440 BFGS: 23 09:35:26 -151.903901 7.113048 BFGS: 24 09:35:26 -153.571198 7.515485 BFGS: 25 09:35:26 -155.378915 7.950105 BFGS: 26 09:35:26 -157.357807 8.448342 BFGS: 27 09:35:26 -159.542309 8.974432 BFGS: 28 09:35:26 -161.975938 9.548552 BFGS: 29 09:35:26 -164.729947 10.193300 BFGS: 30 09:35:26 -167.892101 10.910962 BFGS: 31 09:35:26 -171.585857 11.717274 BFGS: 32 09:35:26 -175.945450 12.607162 BFGS: 33 09:35:26 -181.039745 13.546561 BFGS: 34 09:35:26 -186.559081 14.370496 BFGS: 35 09:35:26 -191.108219 14.240155 BFGS: 36 09:35:26 -194.418468 13.325488 BFGS: 37 09:35:26 -196.832601 12.473937 BFGS: 38 09:35:26 -198.206571 10.330006 BFGS: 39 09:35:26 -199.640825 10.297667 BFGS: 40 09:35:26 -200.572905 9.326350 BFGS: 41 09:35:26 -201.464667 8.744607 BFGS: 42 09:35:26 -202.377796 8.367898 BFGS: 43 09:35:26 -203.322141 8.119821 BFGS: 44 09:35:27 -204.286016 7.927947 BFGS: 45 09:35:27 -205.216774 8.891909 BFGS: 46 09:35:27 -206.009063 10.244519 BFGS: 47 09:35:27 -209.005180 10.818927 BFGS: 48 09:35:27 -210.702966 12.221073 BFGS: 49 09:35:27 -212.410022 13.707061 BFGS: 50 09:35:27 -214.097589 15.286451 BFGS: 51 09:35:27 -215.720231 16.969372 BFGS: 52 09:35:27 -217.210809 18.734985 BFGS: 53 09:35:27 -218.514743 20.484302 BFGS: 54 09:35:27 -219.695513 22.028842 BFGS: 55 09:35:27 -220.840980 23.361239 BFGS: 56 09:35:27 -222.008328 24.534692 BFGS: 57 09:35:27 -223.235857 25.593744 BFGS: 58 09:35:27 -224.368928 26.550075 BFGS: 59 09:35:27 -225.375361 27.233434 BFGS: 60 09:35:27 -226.308540 27.764319 BFGS: 61 09:35:27 -227.220233 28.197053 BFGS: 62 09:35:27 -228.145886 28.569864 BFGS: 63 09:35:27 -229.110177 28.907926 BFGS: 64 09:35:27 -230.131874 29.228227 BFGS: 65 09:35:27 -231.226867 29.542925 BFGS: 66 09:35:27 -232.410027 29.861379 BFGS: 67 09:35:27 -233.696433 30.191369 BFGS: 68 09:35:27 -235.103210 30.566019 BFGS: 69 09:35:27 -236.647309 30.939626 BFGS: 70 09:35:28 -238.350076 31.345111 BFGS: 71 09:35:28 -240.243741 31.927223 BFGS: 72 09:35:28 -242.387360 32.432223 BFGS: 73 09:35:28 -244.784127 32.993656 BFGS: 74 09:35:28 -247.479234 33.622415 BFGS: 75 09:35:28 -250.505925 34.326171 BFGS: 76 09:35:28 -253.627180 35.049511 BFGS: 77 09:35:28 -256.845593 35.791947 BFGS: 78 09:35:28 -260.164820 36.552406 BFGS: 79 09:35:28 -263.589159 37.329388 BFGS: 80 09:35:28 -267.127513 38.187040 BFGS: 81 09:35:29 -270.788672 38.991664 BFGS: 82 09:35:29 -274.567784 39.807079 BFGS: 83 09:35:29 -278.470850 40.629308 BFGS: 84 09:35:29 -282.503263 41.453857 BFGS: 85 09:35:30 -286.671011 42.294836 BFGS: 86 09:35:30 -290.981259 43.103686 BFGS: 87 09:35:30 -295.432091 43.952189 BFGS: 88 09:35:30 -300.035805 44.707344 BFGS: 89 09:35:31 -304.768070 45.421726 BFGS: 90 09:35:32 -309.617277 46.074559 BFGS: 91 09:35:32 -314.553346 46.654981 BFGS: 92 09:35:32 -319.537535 47.202427 BFGS: 93 09:35:33 -324.527505 47.643367 BFGS: 94 09:35:33 -329.493800 48.010559 BFGS: 95 09:35:34 -332.796477 48.264793 BFGS: 96 09:35:34 -335.066618 48.346455 BFGS: 97 09:35:34 -336.744803 48.432677 BFGS: 98 09:35:35 -338.153448 48.544932 BFGS: 99 09:35:36 -339.438925 48.669515 BFGS: 100 09:35:36 -340.657562 48.799432 BFGS: 101 09:35:37 -341.836493 48.932694 BFGS: 102 09:35:37 -342.993173 49.068754 BFGS: 103 09:35:37 -344.140630 49.207477 BFGS: 104 09:35:37 -345.289193 49.348846 BFGS: 105 09:35:37 -346.447288 49.492864 BFGS: 106 09:35:37 -347.621949 49.639532 BFGS: 107 09:35:37 -348.819189 49.788832 BFGS: 108 09:35:37 -350.044288 49.940729 BFGS: 109 09:35:37 -351.302017 50.095166 BFGS: 110 09:35:37 -352.596811 50.252056 BFGS: 111 09:35:38 -353.932896 50.411280 BFGS: 112 09:35:38 -355.314397 50.572675 BFGS: 113 09:35:38 -356.745741 50.747109 BFGS: 114 09:35:39 -358.224825 50.907116 BFGS: 115 09:35:39 -359.757787 51.074635 BFGS: 116 09:35:39 -361.356736 51.240380 BFGS: 117 09:35:40 -363.023333 51.444952 BFGS: 118 09:35:40 -364.743937 51.679129 BFGS: 119 09:35:41 -366.502733 51.825396 BFGS: 120 09:35:41 -368.332332 51.995634 BFGS: 121 09:35:42 -370.269549 52.146200 BFGS: 122 09:35:43 -372.301696 52.303426 BFGS: 123 09:35:43 -374.449421 52.445020 BFGS: 124 09:35:44 -376.711286 52.583562 BFGS: 125 09:35:44 -379.104317 52.702694 BFGS: 126 09:35:45 -381.632515 52.809224 BFGS: 127 09:35:45 -384.314090 52.886204 BFGS: 128 09:35:46 -387.156932 52.937429 BFGS: 129 09:35:46 -390.183996 52.939669 BFGS: 130 09:35:47 -393.406657 52.895395 BFGS: 131 09:35:47 -396.857947 52.764516 BFGS: 132 09:35:47 -400.553646 52.586524 BFGS: 133 09:35:48 -404.533056 52.202534 BFGS: 134 09:35:48 -408.809579 51.791231 BFGS: 135 09:35:49 -413.414389 50.878333 BFGS: 136 09:35:49 -417.961078 50.403940 BFGS: 137 09:35:49 -422.349031 53.678289 BFGS: 138 09:35:50 -426.693263 57.164023 BFGS: 139 09:35:51 -430.840524 60.416179 BFGS: 140 09:35:51 -434.897104 63.747618 BFGS: 141 09:35:51 -438.798437 66.806725 BFGS: 142 09:35:52 -442.570004 69.761135 BFGS: 143 09:35:52 -446.191015 72.382423 BFGS: 144 09:35:53 -449.674332 74.655884 BFGS: 145 09:35:53 -453.023343 76.363554 BFGS: 146 09:35:54 -456.273751 77.390174 BFGS: 147 09:35:54 -459.475155 77.410767 BFGS: 148 09:35:55 -462.731096 76.118566 BFGS: 149 09:35:55 -466.149528 73.034824 BFGS: 150 09:35:56 -470.066012 67.166999 BFGS: 151 09:35:57 -475.103875 56.413636 BFGS: 152 09:35:57 -483.052181 33.828560 BFGS: 153 09:35:58 -489.370831 26.022057 BFGS: 154 09:35:58 -492.812026 10.642090 BFGS: 155 09:35:59 -493.435984 1.943519 BFGS: 156 09:35:59 -493.455899 0.261300 BFGS: 157 09:36:00 -493.456329 0.077143 BFGS: 158 09:36:00 -493.456385 0.051007 BFGS: 159 09:36:00 -493.456392 0.011656 BFGS: 160 09:36:00 -493.456392 0.001237 BFGS: 161 09:36:00 -493.456392 0.000081 BFGS: 162 09:36:01 -493.456392 0.000008 BFGS: 163 09:36:01 -493.456392 0.000000 BFGS: 164 09:36:02 -493.456392 0.000000 BFGS: 165 09:36:02 -493.456392 0.000000 Minimization converged after 165 steps. Maximum force component: 5.945864002717599e-10 eV/Angstrom Maximum stress component: 3.502941047922266e-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 4.80880523e-01] [0.00000000e+00 1.03900403e-16 5.19119477e-01] [6.66666667e-01 3.33333333e-01 8.14213856e-01] [6.66666667e-01 3.33333333e-01 8.52452810e-01] [3.33333333e-01 6.66666667e-01 1.47547190e-01] [3.33333333e-01 6.66666667e-01 1.85786144e-01] [1.14897458e-17 9.83895053e-30 2.18383539e-01] [1.00000000e+00 0.00000000e+00 7.81616461e-01] [6.66666667e-01 3.33333333e-01 5.51716872e-01] [6.66666667e-01 3.33333333e-01 1.14949795e-01] [3.33333333e-01 6.66666667e-01 8.85050205e-01] [3.33333333e-01 6.66666667e-01 4.48283128e-01]] cellpar = Cell([[1.4812931261422762, -1.3901456929845745e-16, 2.1950628685638054e-15], [-0.7406465630711382, 1.2828374776904716, 9.385842896932622e-15], [2.4294809792943846e-14, 9.330998477430256e-14, 37.52111682911366]]) forces = [[ 1.89325773e-25 7.27205649e-25 2.92415631e-10] [-1.89329928e-25 -7.27205649e-25 -2.92415631e-10] [ 1.89321619e-25 7.27212845e-25 2.92415631e-10] [-1.89325773e-25 -7.27205649e-25 -2.92415631e-10] [ 1.89313309e-25 7.27212845e-25 2.92415631e-10] [-1.89313309e-25 -7.27212845e-25 -2.92415631e-10] [-3.84992898e-25 -1.47865662e-24 -5.94586400e-10] [ 3.84984588e-25 1.47865662e-24 5.94586400e-10] [-3.84988743e-25 -1.47866382e-24 -5.94586400e-10] [ 3.84992898e-25 1.47865662e-24 5.94586400e-10] [-3.84980434e-25 -1.47866382e-24 -5.94586400e-10] [ 3.84980434e-25 1.47866382e-24 5.94586400e-10]] stress = [-3.50294105e-10 -3.50294105e-10 1.14753631e-10 -6.66345904e-26 5.67660358e-26 2.17389316e-24] energy per atom = -41.121365993664284 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0