element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 17:44:32 -121.720797 31.902603 BFGS: 1 17:44:33 -124.714709 27.994702 BFGS: 2 17:44:33 -127.334028 24.370701 BFGS: 3 17:44:33 -129.606403 21.011305 BFGS: 4 17:44:33 -131.558241 17.897751 BFGS: 5 17:44:33 -133.217572 15.007699 BFGS: 6 17:44:33 -134.626531 12.295163 BFGS: 7 17:44:33 -135.874966 9.625961 BFGS: 8 17:44:34 -137.083616 6.751968 BFGS: 9 17:44:34 -138.239476 3.502487 BFGS: 10 17:44:34 -139.111684 2.015811 BFGS: 11 17:44:34 -139.282237 3.315137 BFGS: 12 17:44:34 -139.362828 2.319722 BFGS: 13 17:44:34 -139.445868 1.822061 BFGS: 14 17:44:34 -139.654906 1.495544 BFGS: 15 17:44:35 -139.852496 1.706465 BFGS: 16 17:44:35 -140.048895 1.846040 BFGS: 17 17:44:35 -140.245336 1.900596 BFGS: 18 17:44:36 -140.436903 1.899282 BFGS: 19 17:44:36 -140.620907 1.853069 BFGS: 20 17:44:36 -140.795140 1.774400 BFGS: 21 17:44:36 -140.958520 1.675635 BFGS: 22 17:44:37 -141.111213 1.567380 BFGS: 23 17:44:37 -141.254355 1.457617 BFGS: 24 17:44:37 -141.389662 1.351629 BFGS: 25 17:44:38 -141.520117 1.482503 BFGS: 26 17:44:38 -141.652532 1.689945 BFGS: 27 17:44:38 -141.783827 1.903892 BFGS: 28 17:44:38 -141.915367 2.122296 BFGS: 29 17:44:39 -142.050640 2.321474 BFGS: 30 17:44:39 -142.190125 2.533536 BFGS: 31 17:44:39 -142.332252 2.751881 BFGS: 32 17:44:40 -142.478685 2.971741 BFGS: 33 17:44:40 -142.631183 3.189272 BFGS: 34 17:44:40 -142.791604 3.401406 BFGS: 35 17:44:40 -142.961895 3.605689 BFGS: 36 17:44:41 -143.144055 3.800151 BFGS: 37 17:44:41 -143.340095 3.983217 BFGS: 38 17:44:41 -143.551993 4.153629 BFGS: 39 17:44:41 -143.781654 4.310401 BFGS: 40 17:44:41 -144.030883 4.452770 BFGS: 41 17:44:42 -144.301374 4.580169 BFGS: 42 17:44:42 -144.594708 4.692205 BFGS: 43 17:44:42 -144.912366 4.788639 BFGS: 44 17:44:42 -145.255749 4.869374 BFGS: 45 17:44:42 -145.626826 4.934431 BFGS: 46 17:44:43 -146.026852 4.982305 BFGS: 47 17:44:43 -146.456572 5.015361 BFGS: 48 17:44:43 -146.917307 5.033637 BFGS: 49 17:44:44 -147.410399 5.292677 BFGS: 50 17:44:44 -147.937242 5.566383 BFGS: 51 17:44:44 -148.499294 5.854410 BFGS: 52 17:44:44 -149.098097 6.157775 BFGS: 53 17:44:45 -149.735295 6.477551 BFGS: 54 17:44:45 -150.412675 6.851045 BFGS: 55 17:44:45 -151.137344 7.211128 BFGS: 56 17:44:46 -151.906183 7.590675 BFGS: 57 17:44:46 -152.721949 8.034641 BFGS: 58 17:44:46 -153.591158 8.460565 BFGS: 59 17:44:47 -154.513276 8.927478 BFGS: 60 17:44:47 -155.490910 9.404204 BFGS: 61 17:44:47 -156.526228 9.908437 BFGS: 62 17:44:48 -157.622524 10.441792 BFGS: 63 17:44:48 -158.783333 11.005852 BFGS: 64 17:44:48 -160.012586 11.610233 BFGS: 65 17:44:48 -161.314627 12.240219 BFGS: 66 17:44:48 -162.693400 12.905292 BFGS: 67 17:44:48 -164.153406 13.606370 BFGS: 68 17:44:49 -165.699870 14.379772 BFGS: 69 17:44:49 -167.340249 15.155224 BFGS: 70 17:44:49 -169.076759 15.966683 BFGS: 71 17:44:50 -170.914287 16.812169 BFGS: 72 17:44:50 -172.857520 17.688210 BFGS: 73 17:44:50 -174.910688 18.589296 BFGS: 74 17:44:50 -177.077214 19.507176 BFGS: 75 17:44:50 -179.359229 20.429954 BFGS: 76 17:44:50 -181.760489 21.383420 BFGS: 77 17:44:50 -184.273817 22.270062 BFGS: 78 17:44:50 -186.895450 23.081649 BFGS: 79 17:44:50 -189.612652 23.788215 BFGS: 80 17:44:50 -192.406381 24.337088 BFGS: 81 17:44:51 -195.251425 24.682928 BFGS: 82 17:44:51 -198.112115 24.762956 BFGS: 83 17:44:51 -200.910447 24.400136 BFGS: 84 17:44:51 -203.602167 23.605415 BFGS: 85 17:44:51 -206.130237 22.351796 BFGS: 86 17:44:51 -208.443218 20.652140 BFGS: 87 17:44:51 -210.503701 18.562875 BFGS: 88 17:44:51 -212.290865 16.172611 BFGS: 89 17:44:51 -213.798537 13.583160 BFGS: 90 17:44:51 -215.032439 10.895390 BFGS: 91 17:44:51 -216.009955 8.208063 BFGS: 92 17:44:51 -216.762863 5.626335 BFGS: 93 17:44:51 -217.340682 6.130446 BFGS: 94 17:44:51 -217.809599 7.240653 BFGS: 95 17:44:51 -218.239691 8.238017 BFGS: 96 17:44:51 -218.683258 9.111833 BFGS: 97 17:44:51 -219.166194 9.897723 BFGS: 98 17:44:51 -219.682908 10.567561 BFGS: 99 17:44:51 -220.304629 11.277996 BFGS: 100 17:44:51 -221.125308 11.896862 BFGS: 101 17:44:51 -222.265508 12.403313 BFGS: 102 17:44:51 -223.861553 12.696620 BFGS: 103 17:44:52 -226.053255 12.700000 BFGS: 104 17:44:52 -228.827704 12.321394 BFGS: 105 17:44:52 -232.100434 11.561386 BFGS: 106 17:44:52 -235.848298 12.946075 BFGS: 107 17:44:52 -240.031905 15.151492 BFGS: 108 17:44:52 -244.600725 17.220517 BFGS: 109 17:44:52 -249.497803 19.093498 BFGS: 110 17:44:52 -254.665331 20.729919 BFGS: 111 17:44:52 -260.041761 22.112204 BFGS: 112 17:44:53 -265.573189 23.239858 BFGS: 113 17:44:53 -271.211726 24.129137 BFGS: 114 17:44:53 -276.918113 24.809976 BFGS: 115 17:44:53 -282.664528 26.279689 BFGS: 116 17:44:54 -288.440057 27.767470 BFGS: 117 17:44:54 -294.261008 29.043538 BFGS: 118 17:44:54 -300.176003 30.073706 BFGS: 119 17:44:54 -306.247639 30.832638 BFGS: 120 17:44:54 -312.505247 31.313179 BFGS: 121 17:44:54 -318.926577 31.530436 BFGS: 122 17:44:54 -325.472838 31.476941 BFGS: 123 17:44:54 -332.075194 31.117057 BFGS: 124 17:44:54 -338.631634 30.362781 BFGS: 125 17:44:54 -345.057594 29.177696 BFGS: 126 17:44:54 -351.258181 27.426104 BFGS: 127 17:44:54 -357.095857 24.873588 BFGS: 128 17:44:54 -362.368762 21.153680 BFGS: 129 17:44:54 -366.598097 16.016715 BFGS: 130 17:44:54 -369.165760 10.414864 BFGS: 131 17:44:54 -370.427519 5.786998 BFGS: 132 17:44:54 -370.975868 2.842992 BFGS: 133 17:44:54 -371.108648 0.540580 BFGS: 134 17:44:54 -371.110536 0.038493 BFGS: 135 17:44:54 -371.110550 0.004490 BFGS: 136 17:44:54 -371.110550 0.000176 BFGS: 137 17:44:54 -371.110550 0.000006 BFGS: 138 17:44:54 -371.110550 0.000000 BFGS: 139 17:44:55 -371.110550 0.000000 Minimization converged after 139 steps. Maximum force component: 8.583735399986944e-10 eV/Angstrom Maximum stress component: 7.008558202076581e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.09860881e-30 9.17779348e-30 2.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 7.84996941e-01] [6.66666667e-01 3.33333333e-01 2.84996941e-01] [6.66666667e-01 3.33333333e-01 2.15003059e-01] [3.33333333e-01 6.66666667e-01 7.15003059e-01] [3.33333333e-01 6.66666667e-01 1.81089285e-01] [6.66666667e-01 3.33333333e-01 6.81089285e-01] [6.66666667e-01 3.33333333e-01 8.18910715e-01] [3.33333333e-01 6.66666667e-01 3.18910715e-01]] cellpar = Cell([[2.3820055161495213, 1.2410223495760676e-16, -7.373817343366303e-16], [-1.1910027580747606, 2.0628772889401508, -1.4609955574918646e-14], [-7.782868005672904e-15, -2.2155742509984583e-13, 20.916283681153946]]) forces = [[ 4.00868486e-29 -3.47162292e-29 -2.75000641e-30] [-4.00868486e-29 3.47162292e-29 -2.39666709e-43] [-5.01085607e-29 1.73581146e-29 -1.10526288e-43] [ 4.88558467e-29 -1.95278789e-29 1.26668841e-43] [ 3.19342344e-25 9.09242580e-24 -8.58373540e-10] [ 3.19452583e-25 9.09234769e-24 -8.58373540e-10] [-3.19339839e-25 -9.09240410e-24 8.58373540e-10] [-3.19432540e-25 -9.09234769e-24 8.58373540e-10] [-3.02696146e-25 -8.61679793e-24 8.13475655e-10] [-3.02711179e-25 -8.61678925e-24 8.13475655e-10] [ 3.02641027e-25 8.61683265e-24 -8.13475655e-10] [ 3.02681113e-25 8.61680661e-24 -8.13475655e-10]] stress = [-4.60409407e-11 -4.60409407e-11 7.00855820e-11 5.93146635e-25 -9.86073414e-25 1.62906318e-26] energy per atom = -30.92587920757836 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0