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 15:59:42 -121.768743 31.9403 BFGS: 1 15:59:42 -124.767462 28.0298 BFGS: 2 15:59:42 -127.392824 24.4032 BFGS: 3 15:59:42 -129.672922 21.0408 BFGS: 4 15:59:42 -131.636264 17.9214 BFGS: 5 15:59:42 -133.322076 15.0069 BFGS: 6 15:59:42 -134.818481 12.1795 BFGS: 7 15:59:42 -136.282365 9.1718 BFGS: 8 15:59:42 -137.749157 5.7990 BFGS: 9 15:59:42 -139.089797 3.0357 BFGS: 10 15:59:42 -140.016428 2.1372 BFGS: 11 15:59:42 -140.233609 4.9218 BFGS: 12 15:59:42 -140.359693 4.7560 BFGS: 13 15:59:42 -140.977799 4.3354 BFGS: 14 15:59:42 -141.638049 4.4091 BFGS: 15 15:59:42 -142.369016 4.6285 BFGS: 16 15:59:42 -143.184438 4.8922 BFGS: 17 15:59:42 -144.103044 5.1582 BFGS: 18 15:59:42 -145.134531 5.4500 BFGS: 19 15:59:42 -146.289626 5.7256 BFGS: 20 15:59:42 -147.562749 6.0554 BFGS: 21 15:59:42 -148.913718 6.3862 BFGS: 22 15:59:43 -150.357059 6.7394 BFGS: 23 15:59:43 -151.903901 7.1130 BFGS: 24 15:59:43 -153.571198 7.5155 BFGS: 25 15:59:43 -155.378915 7.9501 BFGS: 26 15:59:43 -157.357807 8.4483 BFGS: 27 15:59:43 -159.542309 8.9744 BFGS: 28 15:59:43 -161.975938 9.5486 BFGS: 29 15:59:43 -164.729947 10.1933 BFGS: 30 15:59:43 -167.892101 10.9110 BFGS: 31 15:59:43 -171.585857 11.7173 BFGS: 32 15:59:43 -175.945450 12.6072 BFGS: 33 15:59:43 -181.039745 13.5466 BFGS: 34 15:59:43 -186.559081 14.3705 BFGS: 35 15:59:43 -191.108219 14.2402 BFGS: 36 15:59:43 -194.418468 13.3255 BFGS: 37 15:59:43 -196.832601 12.4739 BFGS: 38 15:59:43 -198.206571 10.3300 BFGS: 39 15:59:43 -199.640825 10.2977 BFGS: 40 15:59:43 -200.572905 9.3264 BFGS: 41 15:59:43 -201.464667 8.7446 BFGS: 42 15:59:43 -202.377796 8.3679 BFGS: 43 15:59:43 -203.322141 8.1198 BFGS: 44 15:59:43 -204.286016 7.9279 BFGS: 45 15:59:43 -205.216774 8.8919 BFGS: 46 15:59:43 -206.009063 10.2445 BFGS: 47 15:59:43 -209.005180 10.8189 BFGS: 48 15:59:43 -210.702966 12.2211 BFGS: 49 15:59:43 -212.410022 13.7071 BFGS: 50 15:59:43 -214.097589 15.2865 BFGS: 51 15:59:43 -215.720231 16.9694 BFGS: 52 15:59:43 -217.210809 18.7350 BFGS: 53 15:59:43 -218.514743 20.4843 BFGS: 54 15:59:43 -219.695513 22.0288 BFGS: 55 15:59:43 -220.840980 23.3612 BFGS: 56 15:59:43 -222.008328 24.5347 BFGS: 57 15:59:44 -223.235857 25.5937 BFGS: 58 15:59:44 -224.368928 26.5501 BFGS: 59 15:59:44 -225.375361 27.2334 BFGS: 60 15:59:44 -226.308540 27.7643 BFGS: 61 15:59:44 -227.220233 28.1971 BFGS: 62 15:59:44 -228.145886 28.5699 BFGS: 63 15:59:44 -229.110177 28.9079 BFGS: 64 15:59:44 -230.131874 29.2282 BFGS: 65 15:59:44 -231.226867 29.5429 BFGS: 66 15:59:44 -232.410027 29.8614 BFGS: 67 15:59:44 -233.696433 30.1914 BFGS: 68 15:59:44 -235.103210 30.5660 BFGS: 69 15:59:44 -236.647309 30.9396 BFGS: 70 15:59:44 -238.350076 31.3451 BFGS: 71 15:59:44 -240.243741 31.9272 BFGS: 72 15:59:44 -242.387360 32.4322 BFGS: 73 15:59:44 -244.784127 32.9937 BFGS: 74 15:59:44 -247.479234 33.6224 BFGS: 75 15:59:44 -250.505925 34.3262 BFGS: 76 15:59:44 -253.627180 35.0495 BFGS: 77 15:59:44 -256.845593 35.7919 BFGS: 78 15:59:44 -260.164820 36.5524 BFGS: 79 15:59:44 -263.589159 37.3294 BFGS: 80 15:59:44 -267.127513 38.1870 BFGS: 81 15:59:44 -270.788672 38.9917 BFGS: 82 15:59:44 -274.567784 39.8071 BFGS: 83 15:59:44 -278.470850 40.6293 BFGS: 84 15:59:44 -282.503263 41.4539 BFGS: 85 15:59:45 -286.671011 42.2948 BFGS: 86 15:59:45 -290.981259 43.1037 BFGS: 87 15:59:45 -295.432091 43.9522 BFGS: 88 15:59:45 -300.035805 44.7073 BFGS: 89 15:59:45 -304.768070 45.4217 BFGS: 90 15:59:45 -309.617277 46.0746 BFGS: 91 15:59:45 -314.553346 46.6550 BFGS: 92 15:59:45 -319.537535 47.2024 BFGS: 93 15:59:45 -324.527505 47.6434 BFGS: 94 15:59:45 -329.493800 48.0106 BFGS: 95 15:59:45 -332.796477 48.2648 BFGS: 96 15:59:45 -335.066618 48.3465 BFGS: 97 15:59:45 -336.744803 48.4327 BFGS: 98 15:59:45 -338.153448 48.5449 BFGS: 99 15:59:45 -339.438925 48.6695 BFGS: 100 15:59:45 -340.657562 48.7994 BFGS: 101 15:59:45 -341.836493 48.9327 BFGS: 102 15:59:45 -342.993173 49.0688 BFGS: 103 15:59:45 -344.140630 49.2075 BFGS: 104 15:59:45 -345.289193 49.3488 BFGS: 105 15:59:45 -346.447288 49.4929 BFGS: 106 15:59:45 -347.621949 49.6395 BFGS: 107 15:59:45 -348.819189 49.7888 BFGS: 108 15:59:45 -350.044288 49.9407 BFGS: 109 15:59:46 -351.302017 50.0952 BFGS: 110 15:59:46 -352.596811 50.2521 BFGS: 111 15:59:46 -353.932896 50.4113 BFGS: 112 15:59:46 -355.314397 50.5727 BFGS: 113 15:59:46 -356.745741 50.7471 BFGS: 114 15:59:46 -358.224825 50.9071 BFGS: 115 15:59:46 -359.757787 51.0746 BFGS: 116 15:59:46 -361.356736 51.2404 BFGS: 117 15:59:46 -363.023333 51.4450 BFGS: 118 15:59:46 -364.743937 51.6791 BFGS: 119 15:59:46 -366.502733 51.8254 BFGS: 120 15:59:46 -368.332332 51.9956 BFGS: 121 15:59:46 -370.269549 52.1462 BFGS: 122 15:59:46 -372.301696 52.3034 BFGS: 123 15:59:46 -374.449421 52.4450 BFGS: 124 15:59:46 -376.711286 52.5836 BFGS: 125 15:59:46 -379.104317 52.7027 BFGS: 126 15:59:46 -381.632515 52.8092 BFGS: 127 15:59:46 -384.314090 52.8862 BFGS: 128 15:59:46 -387.156932 52.9374 BFGS: 129 15:59:46 -390.183996 52.9397 BFGS: 130 15:59:46 -393.406657 52.8954 BFGS: 131 15:59:46 -396.857947 52.7645 BFGS: 132 15:59:46 -400.553646 52.5865 BFGS: 133 15:59:47 -404.533056 52.2025 BFGS: 134 15:59:47 -408.809579 51.7912 BFGS: 135 15:59:47 -413.414389 50.8783 BFGS: 136 15:59:47 -417.961078 50.4039 BFGS: 137 15:59:47 -422.349031 53.6783 BFGS: 138 15:59:47 -426.693263 57.1640 BFGS: 139 15:59:47 -430.840524 60.4162 BFGS: 140 15:59:47 -434.897104 63.7476 BFGS: 141 15:59:47 -438.798437 66.8067 BFGS: 142 15:59:47 -442.570004 69.7611 BFGS: 143 15:59:47 -446.191015 72.3824 BFGS: 144 15:59:47 -449.674332 74.6559 BFGS: 145 15:59:47 -453.023343 76.3636 BFGS: 146 15:59:47 -456.273751 77.3902 BFGS: 147 15:59:47 -459.475155 77.4108 BFGS: 148 15:59:47 -462.731096 76.1186 BFGS: 149 15:59:47 -466.149528 73.0348 BFGS: 150 15:59:47 -470.066012 67.1670 BFGS: 151 15:59:47 -475.103875 56.4136 BFGS: 152 15:59:47 -483.052181 33.8286 BFGS: 153 15:59:47 -489.370831 26.0221 BFGS: 154 15:59:47 -492.812026 10.6421 BFGS: 155 15:59:48 -493.435984 1.9435 BFGS: 156 15:59:48 -493.455899 0.2613 BFGS: 157 15:59:48 -493.456329 0.0771 BFGS: 158 15:59:48 -493.456385 0.0510 BFGS: 159 15:59:48 -493.456392 0.0117 BFGS: 160 15:59:48 -493.456392 0.0012 BFGS: 161 15:59:48 -493.456392 0.0001 BFGS: 162 15:59:48 -493.456392 0.0000 BFGS: 163 15:59:48 -493.456392 0.0000 BFGS: 164 15:59:48 -493.456392 0.0000 BFGS: 165 15:59:48 -493.456392 0.0000 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