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 14:28:39 -121.720797 31.9026 BFGS: 1 14:28:39 -124.714709 27.9947 BFGS: 2 14:28:39 -127.334028 24.3707 BFGS: 3 14:28:39 -129.606403 21.0113 BFGS: 4 14:28:39 -131.558241 17.8978 BFGS: 5 14:28:39 -133.217572 15.0077 BFGS: 6 14:28:39 -134.626531 12.2952 BFGS: 7 14:28:39 -135.874966 9.6260 BFGS: 8 14:28:39 -137.083616 6.7520 BFGS: 9 14:28:39 -138.239476 3.5025 BFGS: 10 14:28:39 -139.111684 2.0158 BFGS: 11 14:28:39 -139.282237 3.3151 BFGS: 12 14:28:39 -139.362828 2.3197 BFGS: 13 14:28:39 -139.445868 1.8221 BFGS: 14 14:28:39 -139.654906 1.4955 BFGS: 15 14:28:39 -139.852496 1.7065 BFGS: 16 14:28:39 -140.048895 1.8460 BFGS: 17 14:28:39 -140.245336 1.9006 BFGS: 18 14:28:39 -140.436903 1.8993 BFGS: 19 14:28:39 -140.620907 1.8531 BFGS: 20 14:28:39 -140.795140 1.7744 BFGS: 21 14:28:39 -140.958520 1.6756 BFGS: 22 14:28:39 -141.111213 1.5674 BFGS: 23 14:28:39 -141.254355 1.4576 BFGS: 24 14:28:39 -141.389662 1.3516 BFGS: 25 14:28:39 -141.520117 1.4825 BFGS: 26 14:28:40 -141.652532 1.6899 BFGS: 27 14:28:40 -141.783827 1.9039 BFGS: 28 14:28:40 -141.915367 2.1223 BFGS: 29 14:28:40 -142.050640 2.3215 BFGS: 30 14:28:40 -142.190125 2.5335 BFGS: 31 14:28:40 -142.332252 2.7519 BFGS: 32 14:28:40 -142.478685 2.9717 BFGS: 33 14:28:40 -142.631183 3.1893 BFGS: 34 14:28:40 -142.791604 3.4014 BFGS: 35 14:28:40 -142.961895 3.6057 BFGS: 36 14:28:40 -143.144055 3.8002 BFGS: 37 14:28:40 -143.340095 3.9832 BFGS: 38 14:28:40 -143.551993 4.1536 BFGS: 39 14:28:40 -143.781654 4.3104 BFGS: 40 14:28:40 -144.030883 4.4528 BFGS: 41 14:28:40 -144.301374 4.5802 BFGS: 42 14:28:40 -144.594708 4.6922 BFGS: 43 14:28:40 -144.912366 4.7886 BFGS: 44 14:28:40 -145.255749 4.8694 BFGS: 45 14:28:40 -145.626826 4.9344 BFGS: 46 14:28:40 -146.026852 4.9823 BFGS: 47 14:28:40 -146.456572 5.0154 BFGS: 48 14:28:40 -146.917307 5.0336 BFGS: 49 14:28:40 -147.410399 5.2927 BFGS: 50 14:28:40 -147.937242 5.5664 BFGS: 51 14:28:40 -148.499294 5.8544 BFGS: 52 14:28:40 -149.098097 6.1578 BFGS: 53 14:28:40 -149.735295 6.4776 BFGS: 54 14:28:40 -150.412675 6.8510 BFGS: 55 14:28:40 -151.137344 7.2111 BFGS: 56 14:28:40 -151.906183 7.5907 BFGS: 57 14:28:40 -152.721949 8.0346 BFGS: 58 14:28:40 -153.591158 8.4606 BFGS: 59 14:28:40 -154.513276 8.9275 BFGS: 60 14:28:40 -155.490910 9.4042 BFGS: 61 14:28:40 -156.526228 9.9084 BFGS: 62 14:28:40 -157.622524 10.4418 BFGS: 63 14:28:40 -158.783333 11.0059 BFGS: 64 14:28:40 -160.012586 11.6102 BFGS: 65 14:28:40 -161.314627 12.2402 BFGS: 66 14:28:40 -162.693400 12.9053 BFGS: 67 14:28:40 -164.153406 13.6064 BFGS: 68 14:28:40 -165.699870 14.3798 BFGS: 69 14:28:41 -167.340249 15.1552 BFGS: 70 14:28:41 -169.076759 15.9667 BFGS: 71 14:28:41 -170.914287 16.8122 BFGS: 72 14:28:41 -172.857520 17.6882 BFGS: 73 14:28:41 -174.910688 18.5893 BFGS: 74 14:28:41 -177.077214 19.5072 BFGS: 75 14:28:41 -179.359229 20.4300 BFGS: 76 14:28:41 -181.760489 21.3834 BFGS: 77 14:28:41 -184.273817 22.2701 BFGS: 78 14:28:41 -186.895450 23.0816 BFGS: 79 14:28:41 -189.612652 23.7882 BFGS: 80 14:28:41 -192.406381 24.3371 BFGS: 81 14:28:41 -195.251425 24.6829 BFGS: 82 14:28:41 -198.112115 24.7630 BFGS: 83 14:28:41 -200.910447 24.4001 BFGS: 84 14:28:41 -203.602167 23.6054 BFGS: 85 14:28:41 -206.130237 22.3518 BFGS: 86 14:28:41 -208.443218 20.6521 BFGS: 87 14:28:41 -210.503701 18.5629 BFGS: 88 14:28:41 -212.290865 16.1726 BFGS: 89 14:28:41 -213.798537 13.5832 BFGS: 90 14:28:41 -215.032439 10.8954 BFGS: 91 14:28:41 -216.009955 8.2081 BFGS: 92 14:28:41 -216.762863 5.6263 BFGS: 93 14:28:41 -217.340682 6.1304 BFGS: 94 14:28:41 -217.809599 7.2407 BFGS: 95 14:28:41 -218.239691 8.2380 BFGS: 96 14:28:41 -218.683258 9.1118 BFGS: 97 14:28:41 -219.166194 9.8977 BFGS: 98 14:28:41 -219.682908 10.5676 BFGS: 99 14:28:41 -220.304629 11.2780 BFGS: 100 14:28:41 -221.125308 11.8969 BFGS: 101 14:28:41 -222.265508 12.4033 BFGS: 102 14:28:41 -223.861553 12.6966 BFGS: 103 14:28:41 -226.053255 12.7000 BFGS: 104 14:28:41 -228.827704 12.3214 BFGS: 105 14:28:42 -232.100434 11.5614 BFGS: 106 14:28:42 -235.848298 12.9461 BFGS: 107 14:28:42 -240.031905 15.1515 BFGS: 108 14:28:42 -244.600725 17.2205 BFGS: 109 14:28:42 -249.497803 19.0935 BFGS: 110 14:28:42 -254.665331 20.7299 BFGS: 111 14:28:42 -260.041761 22.1122 BFGS: 112 14:28:42 -265.573189 23.2399 BFGS: 113 14:28:42 -271.211726 24.1291 BFGS: 114 14:28:42 -276.918113 24.8100 BFGS: 115 14:28:42 -282.664528 26.2797 BFGS: 116 14:28:42 -288.440057 27.7675 BFGS: 117 14:28:42 -294.261008 29.0435 BFGS: 118 14:28:42 -300.176003 30.0737 BFGS: 119 14:28:42 -306.247639 30.8326 BFGS: 120 14:28:42 -312.505247 31.3132 BFGS: 121 14:28:42 -318.926577 31.5304 BFGS: 122 14:28:42 -325.472838 31.4769 BFGS: 123 14:28:42 -332.075194 31.1171 BFGS: 124 14:28:42 -338.631634 30.3628 BFGS: 125 14:28:42 -345.057594 29.1777 BFGS: 126 14:28:42 -351.258181 27.4261 BFGS: 127 14:28:42 -357.095857 24.8736 BFGS: 128 14:28:42 -362.368762 21.1537 BFGS: 129 14:28:42 -366.598097 16.0167 BFGS: 130 14:28:42 -369.165760 10.4149 BFGS: 131 14:28:42 -370.427519 5.7870 BFGS: 132 14:28:42 -370.975868 2.8430 BFGS: 133 14:28:42 -371.108648 0.5406 BFGS: 134 14:28:42 -371.110536 0.0385 BFGS: 135 14:28:42 -371.110550 0.0045 BFGS: 136 14:28:42 -371.110550 0.0002 BFGS: 137 14:28:42 -371.110550 0.0000 BFGS: 138 14:28:42 -371.110550 0.0000 BFGS: 139 14:28:43 -371.110550 0.0000 Minimization converged after 139 steps. Maximum force component: 8.584841429317562e-10 eV/Angstrom Maximum stress component: 7.008532985262855e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.25 ] [0. 0. 0.75 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.33333333 0.66666667 0.78499694] [0.66666667 0.33333333 0.28499694] [0.66666667 0.33333333 0.21500306] [0.33333333 0.66666667 0.71500306] [0.33333333 0.66666667 0.18108929] [0.66666667 0.33333333 0.68108929] [0.66666667 0.33333333 0.81891071] [0.33333333 0.66666667 0.31891071]] cellpar = Cell([[2.3820055161495217, -3.1416373003831927e-17, -4.139237775630898e-16], [-1.1910027580747609, 2.0628772889401503, -1.580480937580758e-14], [-5.222890675001441e-15, -2.407893331371498e-13, 20.9162836804292]]) forces = [[ 2.74675618e-45 1.26632861e-43 -1.10000257e-29] [-2.74675618e-45 -1.26632861e-43 1.10000257e-29] [ 2.00434243e-29 -1.26897214e-43 1.10000257e-29] [-2.00434243e-29 2.64353583e-46 3.48296838e-45] [ 2.14347331e-25 9.88293963e-24 -8.58484143e-10] [ 2.14372386e-25 9.88290491e-24 -8.58484143e-10] [-2.14347331e-25 -9.88293963e-24 8.58484143e-10] [-2.14372386e-25 -9.88290491e-24 8.58484143e-10] [-2.03088804e-25 -9.36365150e-24 8.13376679e-10] [-2.03078783e-25 -9.36364282e-24 8.13376679e-10] [ 2.03098826e-25 9.36366886e-24 -8.13376679e-10] [ 2.03148935e-25 9.36362546e-24 -8.13376679e-10]] stress = [-4.60444686e-11 -4.60444686e-11 7.00853299e-11 3.10859472e-25 -5.13619927e-25 -7.67588504e-27] energy per atom = -30.925879207578387 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0