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 15:23:33 -121.720797 31.902603 BFGS: 1 15:23:33 -124.714709 27.994702 BFGS: 2 15:23:33 -127.334028 24.370701 BFGS: 3 15:23:33 -129.606403 21.011305 BFGS: 4 15:23:33 -131.558241 17.897751 BFGS: 5 15:23:33 -133.217572 15.007699 BFGS: 6 15:23:33 -134.626531 12.295163 BFGS: 7 15:23:33 -135.874966 9.625961 BFGS: 8 15:23:33 -137.083616 6.751968 BFGS: 9 15:23:33 -138.239476 3.502487 BFGS: 10 15:23:33 -139.111684 2.015811 BFGS: 11 15:23:33 -139.282237 3.315137 BFGS: 12 15:23:33 -139.362828 2.319722 BFGS: 13 15:23:33 -139.445868 1.822061 BFGS: 14 15:23:33 -139.654906 1.495544 BFGS: 15 15:23:33 -139.852496 1.706465 BFGS: 16 15:23:33 -140.048895 1.846040 BFGS: 17 15:23:33 -140.245336 1.900596 BFGS: 18 15:23:33 -140.436903 1.899282 BFGS: 19 15:23:33 -140.620907 1.853069 BFGS: 20 15:23:33 -140.795140 1.774400 BFGS: 21 15:23:33 -140.958520 1.675635 BFGS: 22 15:23:33 -141.111213 1.567380 BFGS: 23 15:23:33 -141.254355 1.457617 BFGS: 24 15:23:33 -141.389662 1.351629 BFGS: 25 15:23:34 -141.520117 1.482503 BFGS: 26 15:23:34 -141.652532 1.689945 BFGS: 27 15:23:34 -141.783827 1.903892 BFGS: 28 15:23:34 -141.915367 2.122296 BFGS: 29 15:23:34 -142.050640 2.321474 BFGS: 30 15:23:34 -142.190125 2.533536 BFGS: 31 15:23:34 -142.332252 2.751881 BFGS: 32 15:23:34 -142.478685 2.971741 BFGS: 33 15:23:34 -142.631183 3.189272 BFGS: 34 15:23:34 -142.791604 3.401406 BFGS: 35 15:23:34 -142.961895 3.605689 BFGS: 36 15:23:34 -143.144055 3.800151 BFGS: 37 15:23:34 -143.340095 3.983217 BFGS: 38 15:23:34 -143.551993 4.153629 BFGS: 39 15:23:34 -143.781654 4.310401 BFGS: 40 15:23:34 -144.030883 4.452770 BFGS: 41 15:23:34 -144.301374 4.580169 BFGS: 42 15:23:34 -144.594708 4.692205 BFGS: 43 15:23:34 -144.912366 4.788639 BFGS: 44 15:23:34 -145.255749 4.869374 BFGS: 45 15:23:34 -145.626826 4.934431 BFGS: 46 15:23:34 -146.026852 4.982305 BFGS: 47 15:23:34 -146.456572 5.015361 BFGS: 48 15:23:34 -146.917307 5.033637 BFGS: 49 15:23:34 -147.410399 5.292677 BFGS: 50 15:23:34 -147.937242 5.566383 BFGS: 51 15:23:34 -148.499294 5.854410 BFGS: 52 15:23:34 -149.098097 6.157775 BFGS: 53 15:23:34 -149.735295 6.477551 BFGS: 54 15:23:34 -150.412675 6.851045 BFGS: 55 15:23:34 -151.137344 7.211128 BFGS: 56 15:23:34 -151.906183 7.590675 BFGS: 57 15:23:34 -152.721949 8.034641 BFGS: 58 15:23:34 -153.591158 8.460565 BFGS: 59 15:23:34 -154.513276 8.927478 BFGS: 60 15:23:34 -155.490910 9.404204 BFGS: 61 15:23:34 -156.526228 9.908437 BFGS: 62 15:23:34 -157.622524 10.441792 BFGS: 63 15:23:34 -158.783333 11.005852 BFGS: 64 15:23:34 -160.012586 11.610233 BFGS: 65 15:23:34 -161.314627 12.240219 BFGS: 66 15:23:34 -162.693400 12.905292 BFGS: 67 15:23:34 -164.153406 13.606370 BFGS: 68 15:23:34 -165.699870 14.379772 BFGS: 69 15:23:35 -167.340249 15.155224 BFGS: 70 15:23:35 -169.076759 15.966683 BFGS: 71 15:23:35 -170.914287 16.812169 BFGS: 72 15:23:35 -172.857520 17.688210 BFGS: 73 15:23:35 -174.910688 18.589296 BFGS: 74 15:23:35 -177.077214 19.507176 BFGS: 75 15:23:35 -179.359229 20.429954 BFGS: 76 15:23:35 -181.760489 21.383420 BFGS: 77 15:23:35 -184.273817 22.270062 BFGS: 78 15:23:35 -186.895450 23.081649 BFGS: 79 15:23:35 -189.612652 23.788215 BFGS: 80 15:23:35 -192.406381 24.337088 BFGS: 81 15:23:35 -195.251425 24.682928 BFGS: 82 15:23:35 -198.112115 24.762956 BFGS: 83 15:23:35 -200.910447 24.400136 BFGS: 84 15:23:35 -203.602167 23.605415 BFGS: 85 15:23:35 -206.130237 22.351796 BFGS: 86 15:23:35 -208.443218 20.652140 BFGS: 87 15:23:35 -210.503701 18.562875 BFGS: 88 15:23:35 -212.290865 16.172611 BFGS: 89 15:23:35 -213.798537 13.583160 BFGS: 90 15:23:35 -215.032439 10.895390 BFGS: 91 15:23:35 -216.009955 8.208063 BFGS: 92 15:23:35 -216.762863 5.626335 BFGS: 93 15:23:35 -217.340682 6.130446 BFGS: 94 15:23:35 -217.809599 7.240653 BFGS: 95 15:23:35 -218.239691 8.238017 BFGS: 96 15:23:35 -218.683258 9.111833 BFGS: 97 15:23:35 -219.166194 9.897723 BFGS: 98 15:23:35 -219.682908 10.567561 BFGS: 99 15:23:35 -220.304629 11.277996 BFGS: 100 15:23:35 -221.125308 11.896862 BFGS: 101 15:23:35 -222.265508 12.403313 BFGS: 102 15:23:35 -223.861553 12.696620 BFGS: 103 15:23:35 -226.053255 12.700000 BFGS: 104 15:23:35 -228.827704 12.321394 BFGS: 105 15:23:35 -232.100434 11.561386 BFGS: 106 15:23:35 -235.848298 12.946075 BFGS: 107 15:23:36 -240.031905 15.151492 BFGS: 108 15:23:36 -244.600725 17.220517 BFGS: 109 15:23:36 -249.497803 19.093498 BFGS: 110 15:23:36 -254.665331 20.729919 BFGS: 111 15:23:36 -260.041761 22.112204 BFGS: 112 15:23:36 -265.573189 23.239858 BFGS: 113 15:23:36 -271.211726 24.129137 BFGS: 114 15:23:36 -276.918113 24.809976 BFGS: 115 15:23:36 -282.664528 26.279689 BFGS: 116 15:23:36 -288.440057 27.767470 BFGS: 117 15:23:36 -294.261008 29.043538 BFGS: 118 15:23:36 -300.176003 30.073706 BFGS: 119 15:23:36 -306.247639 30.832638 BFGS: 120 15:23:36 -312.505247 31.313179 BFGS: 121 15:23:36 -318.926577 31.530436 BFGS: 122 15:23:36 -325.472838 31.476941 BFGS: 123 15:23:36 -332.075194 31.117057 BFGS: 124 15:23:36 -338.631634 30.362781 BFGS: 125 15:23:36 -345.057594 29.177696 BFGS: 126 15:23:36 -351.258181 27.426104 BFGS: 127 15:23:36 -357.095857 24.873588 BFGS: 128 15:23:36 -362.368762 21.153680 BFGS: 129 15:23:36 -366.598097 16.016715 BFGS: 130 15:23:36 -369.165760 10.414864 BFGS: 131 15:23:36 -370.427519 5.786998 BFGS: 132 15:23:36 -370.975868 2.842992 BFGS: 133 15:23:36 -371.108648 0.540580 BFGS: 134 15:23:36 -371.110536 0.038493 BFGS: 135 15:23:36 -371.110550 0.004490 BFGS: 136 15:23:36 -371.110550 0.000176 BFGS: 137 15:23:36 -371.110550 0.000006 BFGS: 138 15:23:36 -371.110550 0.000000 BFGS: 139 15:23:36 -371.110550 0.000000 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