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 15:55:32 -139.980869 7.930014 BFGS: 1 15:55:32 -141.440251 11.987352 BFGS: 2 15:55:32 -143.590659 10.202720 BFGS: 3 15:55:32 -145.276952 8.885091 BFGS: 4 15:55:32 -146.661238 7.602733 BFGS: 5 15:55:32 -147.800441 6.471091 BFGS: 6 15:55:32 -148.747759 5.423064 BFGS: 7 15:55:32 -149.535426 4.448735 BFGS: 8 15:55:33 -150.186900 3.524576 BFGS: 9 15:55:33 -150.719340 2.633463 BFGS: 10 15:55:33 -151.147303 2.117654 BFGS: 11 15:55:33 -151.485920 1.711858 BFGS: 12 15:55:33 -151.754576 1.330565 BFGS: 13 15:55:33 -151.980024 0.991089 BFGS: 14 15:55:33 -152.196700 1.802488 BFGS: 15 15:55:33 -152.422590 2.718255 BFGS: 16 15:55:33 -152.666526 3.660759 BFGS: 17 15:55:33 -152.891909 4.612079 BFGS: 18 15:55:33 -153.164789 5.498808 BFGS: 19 15:55:33 -153.596317 6.352356 BFGS: 20 15:55:33 -154.298385 6.953045 BFGS: 21 15:55:33 -155.275734 7.204569 BFGS: 22 15:55:33 -156.465677 7.082920 BFGS: 23 15:55:33 -157.775983 6.662170 BFGS: 24 15:55:33 -159.128711 6.075964 BFGS: 25 15:55:33 -160.474362 5.406686 BFGS: 26 15:55:33 -161.785739 4.787609 BFGS: 27 15:55:33 -163.064172 4.281576 BFGS: 28 15:55:33 -164.326680 4.261028 BFGS: 29 15:55:34 -165.593223 4.649882 BFGS: 30 15:55:34 -166.879853 5.031670 BFGS: 31 15:55:34 -168.204887 5.389590 BFGS: 32 15:55:34 -169.566535 5.736189 BFGS: 33 15:55:34 -170.974673 6.102471 BFGS: 34 15:55:34 -172.438772 6.456445 BFGS: 35 15:55:34 -173.952156 6.810310 BFGS: 36 15:55:34 -175.520259 7.186591 BFGS: 37 15:55:34 -177.150977 7.607679 BFGS: 38 15:55:34 -178.840367 7.970619 BFGS: 39 15:55:34 -180.598843 8.352318 BFGS: 40 15:55:34 -182.424899 8.744996 BFGS: 41 15:55:34 -184.320980 9.148825 BFGS: 42 15:55:34 -186.289914 9.564332 BFGS: 43 15:55:34 -188.334726 9.992131 BFGS: 44 15:55:34 -190.458574 10.432854 BFGS: 45 15:55:34 -192.664734 10.887123 BFGS: 46 15:55:34 -194.956590 11.355539 BFGS: 47 15:55:35 -197.337635 11.838681 BFGS: 48 15:55:35 -199.814038 12.377822 BFGS: 49 15:55:35 -202.396743 12.898011 BFGS: 50 15:55:35 -205.077606 13.430890 BFGS: 51 15:55:35 -207.862751 13.980248 BFGS: 52 15:55:35 -210.756416 14.546753 BFGS: 53 15:55:35 -213.766181 15.165798 BFGS: 54 15:55:35 -216.902888 15.797575 BFGS: 55 15:55:35 -220.150922 16.411897 BFGS: 56 15:55:35 -223.529834 17.051029 BFGS: 57 15:55:35 -227.039248 17.709235 BFGS: 58 15:55:35 -230.685842 18.409209 BFGS: 59 15:55:35 -234.470098 19.103047 BFGS: 60 15:55:35 -238.397430 19.816386 BFGS: 61 15:55:35 -242.470094 20.547047 BFGS: 62 15:55:36 -246.693547 21.313993 BFGS: 63 15:55:36 -251.071606 22.111066 BFGS: 64 15:55:36 -255.612654 22.914418 BFGS: 65 15:55:36 -260.304739 23.702962 BFGS: 66 15:55:36 -265.157151 24.506460 BFGS: 67 15:55:36 -270.166366 25.319343 BFGS: 68 15:55:36 -275.331811 26.158996 BFGS: 69 15:55:36 -280.653434 27.006454 BFGS: 70 15:55:36 -286.124787 27.829837 BFGS: 71 15:55:36 -291.742713 28.652729 BFGS: 72 15:55:36 -297.501260 29.493818 BFGS: 73 15:55:36 -303.393643 30.321197 BFGS: 74 15:55:36 -309.414395 31.117047 BFGS: 75 15:55:36 -315.537821 31.890857 BFGS: 76 15:55:37 -321.754665 32.640309 BFGS: 77 15:55:37 -328.055112 33.370308 BFGS: 78 15:55:37 -334.436317 34.087781 BFGS: 79 15:55:37 -340.878778 34.844482 BFGS: 80 15:55:37 -347.350924 35.454254 BFGS: 81 15:55:37 -353.869712 36.030029 BFGS: 82 15:55:37 -360.415232 36.561734 BFGS: 83 15:55:37 -366.981299 37.047766 BFGS: 84 15:55:37 -373.564388 37.514820 BFGS: 85 15:55:37 -380.178135 37.911321 BFGS: 86 15:55:37 -386.789037 38.249213 BFGS: 87 15:55:37 -393.410890 38.534367 BFGS: 88 15:55:38 -400.039238 38.762066 BFGS: 89 15:55:38 -406.674394 38.963471 BFGS: 90 15:55:38 -413.311017 39.086285 BFGS: 91 15:55:38 -419.937981 39.111963 BFGS: 92 15:55:38 -426.557614 39.064965 BFGS: 93 15:55:38 -433.162888 38.937589 BFGS: 94 15:55:38 -439.754457 38.749538 BFGS: 95 15:55:38 -446.294088 38.458718 BFGS: 96 15:55:38 -452.827127 38.057197 BFGS: 97 15:55:38 -459.257913 37.545204 BFGS: 98 15:55:39 -465.671641 37.013393 BFGS: 99 15:55:39 -471.907672 36.266035 BFGS: 100 15:55:39 -478.186353 35.383576 BFGS: 101 15:55:39 -484.056792 34.255662 BFGS: 102 15:55:39 -490.239253 33.113520 BFGS: 103 15:55:39 -495.638625 31.590647 BFGS: 104 15:55:39 -501.302465 30.020535 BFGS: 105 15:55:39 -506.402477 28.137067 BFGS: 106 15:55:39 -511.407831 26.295709 BFGS: 107 15:55:40 -515.968472 23.992692 BFGS: 108 15:55:40 -520.290430 21.387735 BFGS: 109 15:55:40 -524.106499 18.506431 BFGS: 110 15:55:40 -527.556570 15.300363 BFGS: 111 15:55:40 -530.386528 11.706920 BFGS: 112 15:55:40 -532.754983 7.756598 BFGS: 113 15:55:40 -534.327239 3.785245 BFGS: 114 15:55:40 -535.277328 8.253037 BFGS: 115 15:55:40 -535.572043 3.730618 BFGS: 116 15:55:41 -535.807408 2.497531 BFGS: 117 15:55:41 -536.089038 0.961796 BFGS: 118 15:55:41 -536.154297 0.550478 BFGS: 119 15:55:41 -536.182865 0.122865 BFGS: 120 15:55:41 -536.187535 0.060673 BFGS: 121 15:55:41 -536.187778 0.010220 BFGS: 122 15:55:41 -536.187780 0.001785 BFGS: 123 15:55:41 -536.187780 0.000151 BFGS: 124 15:55:42 -536.187780 0.000002 BFGS: 125 15:55:42 -536.187780 0.000000 BFGS: 126 15:55:42 -536.187780 0.000000 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.