element(s): ['C', 'H'] AFLOW prototype label: AB_cI16_199_a_a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3206', '0.088952473', '0.44338402'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H'] representative atom coordinates = [[0.08895247 0.08895247 0.08895247] [0.44338402 0.44338402 0.44338402]] spacegroup = 199 cell = [[4.3206, 0, 0], [0, 4.3206, 0], [0, 0, 4.3206]] ========================================= Step Time Energy fmax BFGS: 0 14:39:12 -139.980869 7.9300 BFGS: 1 14:39:12 -141.440251 11.9874 BFGS: 2 14:39:13 -143.590659 10.2027 BFGS: 3 14:39:13 -145.276952 8.8851 BFGS: 4 14:39:13 -146.661238 7.6027 BFGS: 5 14:39:13 -147.800441 6.4711 BFGS: 6 14:39:13 -148.747759 5.4231 BFGS: 7 14:39:13 -149.535426 4.4487 BFGS: 8 14:39:13 -150.186900 3.5246 BFGS: 9 14:39:13 -150.719340 2.6335 BFGS: 10 14:39:13 -151.147303 2.1177 BFGS: 11 14:39:13 -151.485920 1.7119 BFGS: 12 14:39:13 -151.754576 1.3306 BFGS: 13 14:39:13 -151.980024 0.9911 BFGS: 14 14:39:13 -152.196700 1.8025 BFGS: 15 14:39:13 -152.422590 2.7183 BFGS: 16 14:39:14 -152.666526 3.6608 BFGS: 17 14:39:14 -152.891909 4.6121 BFGS: 18 14:39:14 -153.164789 5.4988 BFGS: 19 14:39:14 -153.596317 6.3524 BFGS: 20 14:39:14 -154.298385 6.9530 BFGS: 21 14:39:14 -155.275734 7.2046 BFGS: 22 14:39:14 -156.465677 7.0829 BFGS: 23 14:39:14 -157.775983 6.6622 BFGS: 24 14:39:14 -159.128711 6.0760 BFGS: 25 14:39:14 -160.474362 5.4067 BFGS: 26 14:39:14 -161.785739 4.7876 BFGS: 27 14:39:14 -163.064172 4.2816 BFGS: 28 14:39:14 -164.326680 4.2610 BFGS: 29 14:39:14 -165.593223 4.6499 BFGS: 30 14:39:14 -166.879853 5.0317 BFGS: 31 14:39:14 -168.204887 5.3896 BFGS: 32 14:39:14 -169.566535 5.7362 BFGS: 33 14:39:14 -170.974673 6.1025 BFGS: 34 14:39:14 -172.438772 6.4564 BFGS: 35 14:39:15 -173.952156 6.8103 BFGS: 36 14:39:15 -175.520259 7.1866 BFGS: 37 14:39:15 -177.150977 7.6077 BFGS: 38 14:39:15 -178.840367 7.9706 BFGS: 39 14:39:15 -180.598843 8.3523 BFGS: 40 14:39:15 -182.424899 8.7450 BFGS: 41 14:39:15 -184.320980 9.1488 BFGS: 42 14:39:15 -186.289914 9.5643 BFGS: 43 14:39:15 -188.334726 9.9921 BFGS: 44 14:39:15 -190.458574 10.4329 BFGS: 45 14:39:15 -192.664734 10.8871 BFGS: 46 14:39:15 -194.956590 11.3555 BFGS: 47 14:39:15 -197.337635 11.8387 BFGS: 48 14:39:15 -199.814038 12.3778 BFGS: 49 14:39:15 -202.396743 12.8980 BFGS: 50 14:39:15 -205.077606 13.4309 BFGS: 51 14:39:15 -207.862751 13.9802 BFGS: 52 14:39:16 -210.756416 14.5468 BFGS: 53 14:39:16 -213.766181 15.1658 BFGS: 54 14:39:16 -216.902888 15.7976 BFGS: 55 14:39:16 -220.150922 16.4119 BFGS: 56 14:39:16 -223.529834 17.0510 BFGS: 57 14:39:16 -227.039248 17.7092 BFGS: 58 14:39:16 -230.685842 18.4092 BFGS: 59 14:39:16 -234.470098 19.1030 BFGS: 60 14:39:16 -238.397430 19.8164 BFGS: 61 14:39:16 -242.470094 20.5470 BFGS: 62 14:39:16 -246.693547 21.3140 BFGS: 63 14:39:16 -251.071606 22.1111 BFGS: 64 14:39:16 -255.612654 22.9144 BFGS: 65 14:39:16 -260.304739 23.7030 BFGS: 66 14:39:17 -265.157151 24.5065 BFGS: 67 14:39:17 -270.166366 25.3193 BFGS: 68 14:39:17 -275.331811 26.1590 BFGS: 69 14:39:17 -280.653434 27.0065 BFGS: 70 14:39:17 -286.124787 27.8298 BFGS: 71 14:39:17 -291.742713 28.6527 BFGS: 72 14:39:17 -297.501260 29.4938 BFGS: 73 14:39:17 -303.393643 30.3212 BFGS: 74 14:39:17 -309.414395 31.1170 BFGS: 75 14:39:17 -315.537821 31.8909 BFGS: 76 14:39:17 -321.754665 32.6403 BFGS: 77 14:39:17 -328.055112 33.3703 BFGS: 78 14:39:18 -334.436317 34.0878 BFGS: 79 14:39:18 -340.878778 34.8445 BFGS: 80 14:39:18 -347.350924 35.4543 BFGS: 81 14:39:18 -353.869712 36.0300 BFGS: 82 14:39:18 -360.415232 36.5617 BFGS: 83 14:39:18 -366.981299 37.0478 BFGS: 84 14:39:18 -373.564388 37.5148 BFGS: 85 14:39:18 -380.178135 37.9113 BFGS: 86 14:39:18 -386.789037 38.2492 BFGS: 87 14:39:18 -393.410890 38.5344 BFGS: 88 14:39:18 -400.039238 38.7621 BFGS: 89 14:39:19 -406.674394 38.9635 BFGS: 90 14:39:19 -413.311017 39.0863 BFGS: 91 14:39:19 -419.937981 39.1120 BFGS: 92 14:39:19 -426.557614 39.0650 BFGS: 93 14:39:19 -433.162888 38.9376 BFGS: 94 14:39:19 -439.754457 38.7495 BFGS: 95 14:39:19 -446.294088 38.4587 BFGS: 96 14:39:19 -452.827127 38.0572 BFGS: 97 14:39:19 -459.257913 37.5452 BFGS: 98 14:39:19 -465.671641 37.0134 BFGS: 99 14:39:20 -471.907672 36.2660 BFGS: 100 14:39:20 -478.186353 35.3836 BFGS: 101 14:39:20 -484.056792 34.2557 BFGS: 102 14:39:20 -490.239253 33.1135 BFGS: 103 14:39:20 -495.638625 31.5906 BFGS: 104 14:39:20 -501.302465 30.0205 BFGS: 105 14:39:20 -506.402477 28.1371 BFGS: 106 14:39:20 -511.407831 26.2957 BFGS: 107 14:39:20 -515.968472 23.9927 BFGS: 108 14:39:21 -520.290430 21.3877 BFGS: 109 14:39:21 -524.106499 18.5064 BFGS: 110 14:39:21 -527.556570 15.3004 BFGS: 111 14:39:21 -530.386528 11.7069 BFGS: 112 14:39:21 -532.754983 7.7566 BFGS: 113 14:39:21 -534.327239 3.7852 BFGS: 114 14:39:21 -535.277328 8.2530 BFGS: 115 14:39:21 -535.572043 3.7306 BFGS: 116 14:39:22 -535.807408 2.4975 BFGS: 117 14:39:22 -536.089038 0.9618 BFGS: 118 14:39:22 -536.154297 0.5505 BFGS: 119 14:39:22 -536.182865 0.1229 BFGS: 120 14:39:22 -536.187535 0.0607 BFGS: 121 14:39:22 -536.187778 0.0102 BFGS: 122 14:39:22 -536.187780 0.0018 BFGS: 123 14:39:23 -536.187780 0.0002 BFGS: 124 14:39:23 -536.187780 0.0000 BFGS: 125 14:39:23 -536.187780 0.0000 BFGS: 126 14:39:23 -536.187780 0.0000 Minimization converged after 126 steps. Maximum force component: 5.525230743127589e-10 eV/Angstrom Maximum stress component: 6.133081825955448e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[1.00000000e+00 1.00000000e+00 1.00000000e+00] [5.00000000e-01 1.86517468e-14 5.00000000e-01] [2.06501483e-14 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.06501483e-14] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.06501483e-14 5.00000000e-01 1.00000000e+00] [5.00000000e-01 1.00000000e+00 2.06501483e-14] [1.00000000e+00 1.86517468e-14 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([2.7795320114489104, 2.7795320114489095, 2.7795320114489104]) forces = [[ 5.52523074e-10 5.52523074e-10 5.52523074e-10] [-5.52523074e-10 -5.52523074e-10 5.52523074e-10] [-5.52523074e-10 5.52523074e-10 -5.52523074e-10] [ 5.52523074e-10 -5.52523074e-10 -5.52523074e-10] [ 5.52523074e-10 5.52523074e-10 5.52523074e-10] [-5.52523074e-10 -5.52523074e-10 5.52523074e-10] [-5.52523074e-10 5.52523074e-10 -5.52523074e-10] [ 5.52523074e-10 -5.52523074e-10 -5.52523074e-10] [ 8.28017938e-11 8.28017938e-11 8.28017938e-11] [-8.28017938e-11 -8.28017938e-11 8.28017938e-11] [-8.28017938e-11 8.28017938e-11 -8.28017938e-11] [ 8.28017938e-11 -8.28017938e-11 -8.28017938e-11] [ 8.28017938e-11 8.28017938e-11 8.28017938e-11] [-8.28017938e-11 -8.28017938e-11 8.28017938e-11] [-8.28017938e-11 8.28017938e-11 -8.28017938e-11] [ 8.28017938e-11 -8.28017938e-11 -8.28017938e-11]] stress = [6.13308183e-10 6.13308183e-10 6.13308183e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -33.51173622705618 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_cI16_199_a_a, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.