element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/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: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 16:42:13 -105.379757 121.5430 BFGS: 1 16:42:13 -117.732725 27.9380 BFGS: 2 16:42:13 -122.836022 16.5495 BFGS: 3 16:42:13 -125.866598 15.2345 BFGS: 4 16:42:13 -127.829975 13.4829 BFGS: 5 16:42:13 -129.184467 11.0586 BFGS: 6 16:42:13 -130.039978 7.8967 BFGS: 7 16:42:13 -130.457689 4.0591 BFGS: 8 16:42:14 -130.557497 1.0623 BFGS: 9 16:42:14 -130.576893 1.0177 BFGS: 10 16:42:14 -130.656137 2.3076 BFGS: 11 16:42:14 -130.750779 3.8460 BFGS: 12 16:42:14 -130.880205 4.8618 BFGS: 13 16:42:14 -131.055328 5.3834 BFGS: 14 16:42:14 -131.264270 5.5140 BFGS: 15 16:42:14 -131.505680 5.3555 BFGS: 16 16:42:14 -131.775249 5.0077 BFGS: 17 16:42:14 -132.070589 4.5713 BFGS: 18 16:42:14 -132.392068 4.0533 BFGS: 19 16:42:14 -132.738656 4.6090 BFGS: 20 16:42:14 -133.112393 5.3139 BFGS: 21 16:42:14 -133.512989 5.9399 BFGS: 22 16:42:14 -133.946831 6.6144 BFGS: 23 16:42:14 -134.409447 7.2814 BFGS: 24 16:42:14 -134.905605 7.9624 BFGS: 25 16:42:14 -135.437176 8.6579 BFGS: 26 16:42:14 -136.006324 9.3709 BFGS: 27 16:42:14 -136.615118 10.1041 BFGS: 28 16:42:14 -137.265605 10.9030 BFGS: 29 16:42:14 -137.961690 11.6780 BFGS: 30 16:42:14 -138.707608 12.5161 BFGS: 31 16:42:14 -139.497233 13.3585 BFGS: 32 16:42:15 -140.336415 14.2333 BFGS: 33 16:42:15 -141.226754 15.1420 BFGS: 34 16:42:15 -142.170302 16.0873 BFGS: 35 16:42:15 -143.169116 17.0707 BFGS: 36 16:42:15 -144.225327 18.0936 BFGS: 37 16:42:15 -145.345110 19.2532 BFGS: 38 16:42:15 -146.524624 20.3549 BFGS: 39 16:42:15 -147.770808 21.5042 BFGS: 40 16:42:15 -149.086790 22.7004 BFGS: 41 16:42:15 -150.470277 23.9345 BFGS: 42 16:42:15 -151.925812 25.2117 BFGS: 43 16:42:15 -153.456527 26.5678 BFGS: 44 16:42:15 -155.064307 27.9238 BFGS: 45 16:42:15 -156.752246 29.3155 BFGS: 46 16:42:15 -158.522718 30.7397 BFGS: 47 16:42:15 -160.378127 32.1911 BFGS: 48 16:42:15 -162.320839 33.6632 BFGS: 49 16:42:15 -164.355363 35.2738 BFGS: 50 16:42:15 -166.480571 36.7681 BFGS: 51 16:42:15 -168.701008 38.2439 BFGS: 52 16:42:15 -171.017550 39.6961 BFGS: 53 16:42:15 -173.432263 41.1815 BFGS: 54 16:42:16 -175.946406 42.6033 BFGS: 55 16:42:16 -178.559444 43.8840 BFGS: 56 16:42:16 -181.270982 45.0085 BFGS: 57 16:42:16 -184.084703 45.9690 BFGS: 58 16:42:16 -186.996299 46.7230 BFGS: 59 16:42:16 -189.997119 47.2393 BFGS: 60 16:42:16 -193.019634 47.4753 BFGS: 61 16:42:16 -195.724282 47.5388 BFGS: 62 16:42:16 -198.527348 46.6229 BFGS: 63 16:42:16 -201.419598 45.1019 BFGS: 64 16:42:16 -204.360040 42.6794 BFGS: 65 16:42:16 -207.344594 39.2814 BFGS: 66 16:42:16 -210.357193 34.7951 BFGS: 67 16:42:16 -213.371841 28.7967 BFGS: 68 16:42:16 -216.395412 21.1864 BFGS: 69 16:42:16 -219.400125 21.7405 BFGS: 70 16:42:16 -222.398519 23.5266 BFGS: 71 16:42:16 -225.419695 25.3115 BFGS: 72 16:42:16 -228.143036 31.7418 BFGS: 73 16:42:17 -230.603667 45.8180 BFGS: 74 16:42:17 -233.020788 58.1739 BFGS: 75 16:42:17 -235.494039 69.3068 BFGS: 76 16:42:17 -238.055199 79.5351 BFGS: 77 16:42:17 -240.705576 88.8674 BFGS: 78 16:42:17 -243.436775 97.4907 BFGS: 79 16:42:17 -246.235856 105.3218 BFGS: 80 16:42:17 -249.088332 112.3142 BFGS: 81 16:42:17 -251.978566 118.4335 BFGS: 82 16:42:17 -254.893375 123.5981 BFGS: 83 16:42:17 -257.806127 127.6045 BFGS: 84 16:42:17 -260.708257 130.6279 BFGS: 85 16:42:17 -263.590445 132.6989 BFGS: 86 16:42:17 -266.440025 133.5581 BFGS: 87 16:42:17 -269.244751 133.5396 BFGS: 88 16:42:17 -272.002834 132.6549 BFGS: 89 16:42:17 -274.700508 131.3251 BFGS: 90 16:42:17 -277.340237 129.1236 BFGS: 91 16:42:17 -279.914923 126.6703 BFGS: 92 16:42:18 -282.429256 123.6239 BFGS: 93 16:42:18 -284.879665 120.3966 BFGS: 94 16:42:18 -287.269014 116.9443 BFGS: 95 16:42:18 -289.599374 113.3854 BFGS: 96 16:42:18 -291.868065 109.8496 BFGS: 97 16:42:18 -294.086931 106.2223 BFGS: 98 16:42:18 -296.258947 102.6466 BFGS: 99 16:42:18 -298.387291 99.3826 BFGS: 100 16:42:18 -300.482780 95.8172 BFGS: 101 16:42:18 -302.545298 92.5299 BFGS: 102 16:42:18 -304.583287 89.2804 BFGS: 103 16:42:18 -306.606387 86.1271 BFGS: 104 16:42:18 -308.644940 83.1437 BFGS: 105 16:42:18 -310.699651 80.1558 BFGS: 106 16:42:18 -312.779186 77.1374 BFGS: 107 16:42:18 -314.892154 74.0636 BFGS: 108 16:42:18 -317.046284 70.9144 BFGS: 109 16:42:19 -319.248257 67.6815 BFGS: 110 16:42:19 -321.509616 64.4157 BFGS: 111 16:42:19 -323.837886 61.0402 BFGS: 112 16:42:19 -326.232122 57.4623 BFGS: 113 16:42:19 -328.706808 53.8301 BFGS: 114 16:42:19 -331.262171 50.1163 BFGS: 115 16:42:19 -333.909707 46.1527 BFGS: 116 16:42:19 -336.660981 42.3407 BFGS: 117 16:42:19 -339.530893 38.3719 BFGS: 118 16:42:19 -342.517077 34.4595 BFGS: 119 16:42:19 -345.617427 30.9882 BFGS: 120 16:42:19 -348.818726 30.1959 BFGS: 121 16:42:19 -352.082749 30.1120 BFGS: 122 16:42:19 -355.327148 30.2977 BFGS: 123 16:42:19 -358.444901 29.3643 BFGS: 124 16:42:19 -361.298990 27.5938 BFGS: 125 16:42:19 -363.651206 26.6276 BFGS: 126 16:42:20 -365.304260 24.7687 BFGS: 127 16:42:20 -366.467418 20.1659 BFGS: 128 16:42:20 -367.646388 9.9401 BFGS: 129 16:42:20 -368.134768 6.4681 BFGS: 130 16:42:20 -368.203895 2.6732 BFGS: 131 16:42:20 -368.209048 1.3555 BFGS: 132 16:42:20 -368.216110 0.8602 BFGS: 133 16:42:20 -368.216692 0.8058 BFGS: 134 16:42:20 -368.216839 0.6869 BFGS: 135 16:42:20 -368.216858 0.6657 BFGS: 136 16:42:20 -368.216971 0.5401 BFGS: 137 16:42:20 -368.217107 0.4376 BFGS: 138 16:42:20 -368.217530 0.3680 BFGS: 139 16:42:20 -368.218173 0.3463 BFGS: 140 16:42:20 -368.218885 0.2143 BFGS: 141 16:42:20 -368.219206 0.1392 BFGS: 142 16:42:21 -368.219259 0.0329 BFGS: 143 16:42:21 -368.219261 0.0023 BFGS: 144 16:42:21 -368.219261 0.0001 BFGS: 145 16:42:21 -368.219261 0.0000 BFGS: 146 16:42:21 -368.219261 0.0000 BFGS: 147 16:42:21 -368.219261 0.0000 Minimization converged after 147 steps. Maximum force component: 9.982825373636153e-10 eV/Angstrom Maximum stress component: 5.397016829154457e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.33234396e-01 1.78568406e-32 4.28541309e-33] [3.66765604e-01 0.00000000e+00 0.00000000e+00] [1.33234396e-01 5.00000000e-01 4.30458981e-33] [8.66765604e-01 5.00000000e-01 7.79753892e-34] [8.66765604e-01 0.00000000e+00 5.00000000e-01] [1.33234396e-01 3.86021107e-35 5.00000000e-01] [3.66765604e-01 5.00000000e-01 5.00000000e-01] [6.33234396e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[5.377929488455692, -5.25722443733927e-35, 0.0], [1.5794565516094577e-35, 2.5137911115314906, 0.0], [0.0, 0.0, 1.491107756060638]]) forces = [[ 3.56199407e-10 -3.48204682e-45 0.00000000e+00] [-3.56199407e-10 3.48204682e-45 0.00000000e+00] [ 3.56199407e-10 -3.48204682e-45 0.00000000e+00] [-3.56199407e-10 3.48204682e-45 0.00000000e+00] [ 9.98282537e-10 -9.75876564e-45 0.00000000e+00] [-9.98282537e-10 9.75876564e-45 0.00000000e+00] [ 9.98282537e-10 -9.75876564e-45 0.00000000e+00] [-9.98282537e-10 9.75876564e-45 0.00000000e+00]] stress = [-9.68916488e-11 -7.44792602e-11 -5.39701683e-10 0.00000000e+00 0.00000000e+00 2.91760267e-32] energy per atom = -46.027407675038376 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_65_gh, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.