element(s): ['C'] AFLOW prototype label: A_oC8_67_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0.41667285 0.24954517]] spacegroup = 67 cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]] ========================================= Step Time Energy fmax BFGS: 0 09:42:37 -81.458267 31.858712 BFGS: 1 09:42:37 -84.352485 26.145155 BFGS: 2 09:42:37 -86.657465 22.083713 BFGS: 3 09:42:37 -87.636909 23.739051 BFGS: 4 09:42:37 -89.398725 17.717734 BFGS: 5 09:42:37 -90.710454 12.475902 BFGS: 6 09:42:37 -91.595087 8.021120 BFGS: 7 09:42:37 -92.131934 4.203186 BFGS: 8 09:42:37 -92.384127 1.072687 BFGS: 9 09:42:37 -92.430652 1.094328 BFGS: 10 09:42:37 -92.461157 1.122503 BFGS: 11 09:42:37 -92.501763 1.487200 BFGS: 12 09:42:37 -92.544535 1.830522 BFGS: 13 09:42:37 -92.589343 2.115878 BFGS: 14 09:42:37 -92.635260 2.378888 BFGS: 15 09:42:37 -92.683007 2.579288 BFGS: 16 09:42:37 -92.731825 2.783316 BFGS: 17 09:42:37 -92.779597 3.000090 BFGS: 18 09:42:37 -92.827210 3.217226 BFGS: 19 09:42:37 -92.874987 3.398863 BFGS: 20 09:42:37 -92.923457 3.625651 BFGS: 21 09:42:37 -92.973911 3.836043 BFGS: 22 09:42:37 -93.025393 4.028020 BFGS: 23 09:42:37 -93.076715 4.231045 BFGS: 24 09:42:37 -93.128812 4.430103 BFGS: 25 09:42:37 -93.181788 4.625868 BFGS: 26 09:42:37 -93.235795 4.818308 BFGS: 27 09:42:37 -93.290989 5.007444 BFGS: 28 09:42:37 -93.347539 5.193318 BFGS: 29 09:42:37 -93.405624 5.375996 BFGS: 30 09:42:37 -93.465435 5.555559 BFGS: 31 09:42:37 -93.527176 5.732104 BFGS: 32 09:42:37 -93.591063 5.905738 BFGS: 33 09:42:37 -93.657798 6.095233 BFGS: 34 09:42:37 -93.728026 6.277229 BFGS: 35 09:42:37 -93.801969 6.440042 BFGS: 36 09:42:37 -93.878916 6.605138 BFGS: 37 09:42:37 -93.959355 6.768502 BFGS: 38 09:42:37 -94.043628 6.929703 BFGS: 39 09:42:37 -94.132074 7.107334 BFGS: 40 09:42:37 -94.225049 7.322901 BFGS: 41 09:42:37 -94.322929 7.535590 BFGS: 42 09:42:37 -94.426113 7.745356 BFGS: 43 09:42:37 -94.535018 7.952171 BFGS: 44 09:42:38 -94.650087 8.156025 BFGS: 45 09:42:38 -94.771783 8.356924 BFGS: 46 09:42:38 -94.900597 8.554888 BFGS: 47 09:42:38 -95.037044 8.749950 BFGS: 48 09:42:38 -95.181666 8.942157 BFGS: 49 09:42:38 -95.335033 9.131567 BFGS: 50 09:42:38 -95.497748 9.318249 BFGS: 51 09:42:38 -95.670442 9.502283 BFGS: 52 09:42:38 -95.853782 9.683757 BFGS: 53 09:42:38 -96.048470 9.862771 BFGS: 54 09:42:38 -96.255245 10.039432 BFGS: 55 09:42:38 -96.474887 10.213857 BFGS: 56 09:42:38 -96.708217 10.386171 BFGS: 57 09:42:38 -96.956102 10.556508 BFGS: 58 09:42:38 -97.219456 10.725010 BFGS: 59 09:42:38 -97.499244 10.891828 BFGS: 60 09:42:38 -97.796483 11.057122 BFGS: 61 09:42:38 -98.113087 11.169769 BFGS: 62 09:42:38 -98.452322 11.331261 BFGS: 63 09:42:38 -98.813016 11.510454 BFGS: 64 09:42:38 -99.196274 11.670835 BFGS: 65 09:42:38 -99.603262 11.831098 BFGS: 66 09:42:38 -100.041743 11.995695 BFGS: 67 09:42:38 -100.510341 12.173962 BFGS: 68 09:42:38 -101.007760 12.333660 BFGS: 69 09:42:38 -101.535846 12.914328 BFGS: 70 09:42:38 -102.096464 13.567141 BFGS: 71 09:42:38 -102.691598 14.258632 BFGS: 72 09:42:38 -103.323355 14.991350 BFGS: 73 09:42:38 -103.993975 15.768019 BFGS: 74 09:42:38 -104.705841 16.591550 BFGS: 75 09:42:38 -105.465474 17.568403 BFGS: 76 09:42:38 -106.281141 18.705616 BFGS: 77 09:42:38 -107.148890 19.706725 BFGS: 78 09:42:38 -108.069949 20.769423 BFGS: 79 09:42:38 -109.047604 21.897785 BFGS: 80 09:42:38 -110.087369 23.213096 BFGS: 81 09:42:38 -111.194861 24.490953 BFGS: 82 09:42:38 -112.372369 25.896024 BFGS: 83 09:42:38 -113.622622 27.340801 BFGS: 84 09:42:39 -114.949768 28.875590 BFGS: 85 09:42:39 -116.358589 30.506048 BFGS: 86 09:42:39 -117.854662 32.261107 BFGS: 87 09:42:39 -119.442953 34.100739 BFGS: 88 09:42:39 -121.129179 36.053825 BFGS: 89 09:42:39 -122.919287 38.126590 BFGS: 90 09:42:39 -124.819567 40.325098 BFGS: 91 09:42:39 -126.836639 42.655185 BFGS: 92 09:42:39 -128.977422 45.122259 BFGS: 93 09:42:39 -131.249151 47.740157 BFGS: 94 09:42:39 -133.659803 50.495170 BFGS: 95 09:42:39 -136.216234 53.397292 BFGS: 96 09:42:39 -138.926647 56.489196 BFGS: 97 09:42:39 -141.801896 59.763623 BFGS: 98 09:42:39 -144.852282 63.245660 BFGS: 99 09:42:39 -148.083703 66.799185 BFGS: 100 09:42:39 -151.502456 70.480851 BFGS: 101 09:42:39 -155.110202 74.308186 BFGS: 102 09:42:39 -158.911674 78.028998 BFGS: 103 09:42:39 -162.907288 81.897086 BFGS: 104 09:42:39 -167.091805 85.522283 BFGS: 105 09:42:39 -171.456313 89.114190 BFGS: 106 09:42:39 -175.986883 92.243513 BFGS: 107 09:42:39 -180.656396 94.981389 BFGS: 108 09:42:39 -185.436525 96.995892 BFGS: 109 09:42:39 -190.285801 98.168694 BFGS: 110 09:42:39 -195.133663 97.712476 BFGS: 111 09:42:39 -199.935143 96.190553 BFGS: 112 09:42:39 -204.684068 93.438631 BFGS: 113 09:42:39 -209.386885 89.940851 BFGS: 114 09:42:40 -214.064216 85.446439 BFGS: 115 09:42:40 -218.752380 80.612833 BFGS: 116 09:42:40 -223.494565 76.028071 BFGS: 117 09:42:40 -228.287142 71.069623 BFGS: 118 09:42:40 -233.073584 65.619272 BFGS: 119 09:42:40 -237.860563 59.961948 BFGS: 120 09:42:40 -242.665693 54.457409 BFGS: 121 09:42:40 -247.529023 50.001012 BFGS: 122 09:42:40 -252.514604 47.218434 BFGS: 123 09:42:40 -257.667843 46.038581 BFGS: 124 09:42:40 -263.044268 47.923687 BFGS: 125 09:42:40 -268.695822 49.596955 BFGS: 126 09:42:40 -274.684630 53.487645 BFGS: 127 09:42:40 -281.054687 59.756456 BFGS: 128 09:42:40 -287.844489 67.931125 BFGS: 129 09:42:40 -295.077180 77.864451 BFGS: 130 09:42:40 -302.770735 89.327293 BFGS: 131 09:42:40 -310.904771 101.539543 BFGS: 132 09:42:40 -319.331130 113.778511 BFGS: 133 09:42:41 -326.842213 129.032557 BFGS: 134 09:42:41 -336.059613 127.266526 BFGS: 135 09:42:41 -345.177585 109.065847 BFGS: 136 09:42:41 -351.610218 74.926928 BFGS: 137 09:42:41 -355.575453 50.289310 BFGS: 138 09:42:41 -357.694742 48.144232 BFGS: 139 09:42:41 -358.808160 43.714630 BFGS: 140 09:42:41 -359.508714 42.023421 BFGS: 141 09:42:41 -359.882831 35.035093 BFGS: 142 09:42:41 -359.944067 32.536870 BFGS: 143 09:42:41 -360.301923 29.031242 BFGS: 144 09:42:41 -360.694836 25.955447 BFGS: 145 09:42:41 -361.930102 19.091269 BFGS: 146 09:42:41 -363.464249 32.109574 BFGS: 147 09:42:41 -364.554320 27.790160 BFGS: 148 09:42:42 -364.960832 16.448512 BFGS: 149 09:42:42 -365.062569 15.819625 BFGS: 150 09:42:42 -365.086124 15.153287 BFGS: 151 09:42:42 -365.116424 16.711797 BFGS: 152 09:42:42 -365.131855 16.860316 BFGS: 153 09:42:42 -365.236789 17.251100 BFGS: 154 09:42:42 -365.420823 21.017671 BFGS: 155 09:42:42 -365.886851 34.938133 BFGS: 156 09:42:42 -366.497781 40.824549 BFGS: 157 09:42:42 -367.231158 35.998187 BFGS: 158 09:42:42 -367.768221 26.223255 BFGS: 159 09:42:42 -368.110456 12.130427 BFGS: 160 09:42:42 -368.211104 3.325852 BFGS: 161 09:42:42 -368.218326 0.594643 BFGS: 162 09:42:42 -368.219239 0.054159 BFGS: 163 09:42:43 -368.219261 0.029228 BFGS: 164 09:42:43 -368.219261 0.003004 BFGS: 165 09:42:43 -368.219261 0.000303 BFGS: 166 09:42:43 -368.219261 0.000077 BFGS: 167 09:42:43 -368.219261 0.000010 BFGS: 168 09:42:43 -368.219261 0.000002 BFGS: 169 09:42:43 -368.219261 0.000000 BFGS: 170 09:42:43 -368.219261 0.000000 BFGS: 171 09:42:43 -368.219261 0.000000 BFGS: 172 09:42:43 -368.219261 0.000000 Minimization converged after 172 steps. Maximum force component: 2.7319130248748464e-09 eV/Angstrom Maximum stress component: 5.251874564833478e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 3.83234396e-01 2.50000000e-01] [2.39192975e-33 1.16765604e-01 2.50000000e-01] [0.00000000e+00 8.83234396e-01 7.50000000e-01] [7.67713155e-34 6.16765604e-01 7.50000000e-01] [5.00000000e-01 8.83234396e-01 2.50000000e-01] [5.00000000e-01 6.16765604e-01 2.50000000e-01] [5.00000000e-01 3.83234396e-01 7.50000000e-01] [5.00000000e-01 1.16765604e-01 7.50000000e-01]] cellpar = Cell([[2.51379111152655, 1.1289266590706523e-34, 0.0], [-2.721538978203767e-34, 5.377929488461515, 0.0], [0.0, 0.0, 1.4911077560650592]]) forces = [[-1.38250377e-43 2.73191302e-09 1.68442886e-09] [ 1.38250377e-43 -2.73191302e-09 1.68442886e-09] [-1.38250377e-43 2.73191302e-09 -1.68442886e-09] [ 1.38250377e-43 -2.73191302e-09 -1.68442886e-09] [-1.38250377e-43 2.73191302e-09 1.68442886e-09] [ 1.38250377e-43 -2.73191302e-09 1.68442886e-09] [-1.38250377e-43 2.73191302e-09 -1.68442886e-09] [ 1.38250377e-43 -2.73191302e-09 -1.68442886e-09]] stress = [-4.28532929e-10 5.25187456e-10 2.31787428e-10 0.00000000e+00 0.00000000e+00 3.64700334e-33] energy per atom = -46.027407675038106 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.