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 15:53:35 -81.458267 31.858712 BFGS: 1 15:53:35 -84.352485 26.145155 BFGS: 2 15:53:35 -86.657465 22.083713 BFGS: 3 15:53:35 -87.636909 23.739051 BFGS: 4 15:53:35 -89.398725 17.717734 BFGS: 5 15:53:35 -90.710454 12.475902 BFGS: 6 15:53:35 -91.595087 8.021120 BFGS: 7 15:53:35 -92.131934 4.203186 BFGS: 8 15:53:35 -92.384127 1.072687 BFGS: 9 15:53:35 -92.430652 1.094328 BFGS: 10 15:53:35 -92.461157 1.122503 BFGS: 11 15:53:35 -92.501763 1.487200 BFGS: 12 15:53:35 -92.544535 1.830522 BFGS: 13 15:53:35 -92.589343 2.115878 BFGS: 14 15:53:35 -92.635260 2.378888 BFGS: 15 15:53:35 -92.683007 2.579288 BFGS: 16 15:53:35 -92.731825 2.783316 BFGS: 17 15:53:35 -92.779597 3.000090 BFGS: 18 15:53:35 -92.827210 3.217226 BFGS: 19 15:53:35 -92.874987 3.398863 BFGS: 20 15:53:35 -92.923457 3.625651 BFGS: 21 15:53:35 -92.973911 3.836043 BFGS: 22 15:53:35 -93.025393 4.028020 BFGS: 23 15:53:35 -93.076715 4.231045 BFGS: 24 15:53:35 -93.128812 4.430103 BFGS: 25 15:53:35 -93.181788 4.625868 BFGS: 26 15:53:35 -93.235795 4.818308 BFGS: 27 15:53:35 -93.290989 5.007444 BFGS: 28 15:53:35 -93.347539 5.193318 BFGS: 29 15:53:35 -93.405624 5.375996 BFGS: 30 15:53:35 -93.465435 5.555559 BFGS: 31 15:53:35 -93.527176 5.732104 BFGS: 32 15:53:35 -93.591063 5.905738 BFGS: 33 15:53:35 -93.657798 6.095233 BFGS: 34 15:53:35 -93.728026 6.277229 BFGS: 35 15:53:35 -93.801969 6.440042 BFGS: 36 15:53:35 -93.878916 6.605138 BFGS: 37 15:53:35 -93.959355 6.768502 BFGS: 38 15:53:35 -94.043628 6.929703 BFGS: 39 15:53:35 -94.132074 7.107334 BFGS: 40 15:53:35 -94.225049 7.322901 BFGS: 41 15:53:35 -94.322929 7.535590 BFGS: 42 15:53:35 -94.426113 7.745356 BFGS: 43 15:53:36 -94.535018 7.952171 BFGS: 44 15:53:36 -94.650087 8.156025 BFGS: 45 15:53:36 -94.771783 8.356924 BFGS: 46 15:53:36 -94.900597 8.554888 BFGS: 47 15:53:36 -95.037044 8.749950 BFGS: 48 15:53:36 -95.181666 8.942157 BFGS: 49 15:53:36 -95.335033 9.131567 BFGS: 50 15:53:36 -95.497748 9.318249 BFGS: 51 15:53:36 -95.670442 9.502283 BFGS: 52 15:53:36 -95.853782 9.683757 BFGS: 53 15:53:36 -96.048470 9.862771 BFGS: 54 15:53:36 -96.255245 10.039432 BFGS: 55 15:53:36 -96.474887 10.213857 BFGS: 56 15:53:36 -96.708217 10.386171 BFGS: 57 15:53:36 -96.956102 10.556508 BFGS: 58 15:53:36 -97.219456 10.725010 BFGS: 59 15:53:36 -97.499244 10.891828 BFGS: 60 15:53:36 -97.796483 11.057122 BFGS: 61 15:53:36 -98.113087 11.169769 BFGS: 62 15:53:36 -98.452322 11.331261 BFGS: 63 15:53:36 -98.813016 11.510454 BFGS: 64 15:53:36 -99.196274 11.670835 BFGS: 65 15:53:36 -99.603262 11.831098 BFGS: 66 15:53:36 -100.041743 11.995695 BFGS: 67 15:53:36 -100.510341 12.173962 BFGS: 68 15:53:36 -101.007760 12.333660 BFGS: 69 15:53:36 -101.535846 12.914328 BFGS: 70 15:53:36 -102.096464 13.567141 BFGS: 71 15:53:36 -102.691598 14.258632 BFGS: 72 15:53:36 -103.323355 14.991350 BFGS: 73 15:53:36 -103.993975 15.768019 BFGS: 74 15:53:36 -104.705841 16.591550 BFGS: 75 15:53:36 -105.465474 17.568403 BFGS: 76 15:53:36 -106.281141 18.705616 BFGS: 77 15:53:36 -107.148890 19.706725 BFGS: 78 15:53:36 -108.069949 20.769423 BFGS: 79 15:53:36 -109.047604 21.897785 BFGS: 80 15:53:36 -110.087369 23.213096 BFGS: 81 15:53:36 -111.194861 24.490953 BFGS: 82 15:53:37 -112.372369 25.896024 BFGS: 83 15:53:37 -113.622622 27.340801 BFGS: 84 15:53:37 -114.949768 28.875590 BFGS: 85 15:53:37 -116.358589 30.506048 BFGS: 86 15:53:37 -117.854662 32.261107 BFGS: 87 15:53:37 -119.442953 34.100739 BFGS: 88 15:53:37 -121.129179 36.053825 BFGS: 89 15:53:37 -122.919287 38.126590 BFGS: 90 15:53:37 -124.819567 40.325098 BFGS: 91 15:53:37 -126.836639 42.655185 BFGS: 92 15:53:37 -128.977422 45.122259 BFGS: 93 15:53:37 -131.249151 47.740157 BFGS: 94 15:53:37 -133.659803 50.495170 BFGS: 95 15:53:37 -136.216234 53.397292 BFGS: 96 15:53:37 -138.926647 56.489196 BFGS: 97 15:53:37 -141.801896 59.763623 BFGS: 98 15:53:37 -144.852282 63.245660 BFGS: 99 15:53:37 -148.083703 66.799185 BFGS: 100 15:53:37 -151.502456 70.480851 BFGS: 101 15:53:37 -155.110202 74.308186 BFGS: 102 15:53:37 -158.911674 78.028998 BFGS: 103 15:53:37 -162.907288 81.897086 BFGS: 104 15:53:37 -167.091805 85.522283 BFGS: 105 15:53:37 -171.456313 89.114190 BFGS: 106 15:53:37 -175.986883 92.243513 BFGS: 107 15:53:37 -180.656396 94.981389 BFGS: 108 15:53:37 -185.436525 96.995892 BFGS: 109 15:53:37 -190.285801 98.168694 BFGS: 110 15:53:37 -195.133663 97.712476 BFGS: 111 15:53:37 -199.935143 96.190553 BFGS: 112 15:53:37 -204.684068 93.438631 BFGS: 113 15:53:38 -209.386885 89.940852 BFGS: 114 15:53:38 -214.064217 85.446439 BFGS: 115 15:53:38 -218.752381 80.612833 BFGS: 116 15:53:38 -223.494565 76.028071 BFGS: 117 15:53:38 -228.287142 71.069623 BFGS: 118 15:53:38 -233.073584 65.619272 BFGS: 119 15:53:38 -237.860564 59.961949 BFGS: 120 15:53:38 -242.665694 54.457410 BFGS: 121 15:53:38 -247.529023 50.001013 BFGS: 122 15:53:38 -252.514605 47.218436 BFGS: 123 15:53:38 -257.667843 46.038584 BFGS: 124 15:53:38 -263.044269 47.923684 BFGS: 125 15:53:38 -268.695824 49.596951 BFGS: 126 15:53:38 -274.684632 53.487653 BFGS: 127 15:53:38 -281.054689 59.756466 BFGS: 128 15:53:38 -287.844491 67.931135 BFGS: 129 15:53:38 -295.077182 77.864462 BFGS: 130 15:53:38 -302.770737 89.327304 BFGS: 131 15:53:38 -310.904774 101.539553 BFGS: 132 15:53:38 -319.331133 113.778521 BFGS: 133 15:53:38 -326.842216 129.032566 BFGS: 134 15:53:39 -336.059617 127.266529 BFGS: 135 15:53:39 -345.177588 109.065850 BFGS: 136 15:53:39 -351.610220 74.926934 BFGS: 137 15:53:39 -355.575455 50.289302 BFGS: 138 15:53:39 -357.694744 48.144226 BFGS: 139 15:53:39 -358.808162 43.714624 BFGS: 140 15:53:39 -359.508715 42.023413 BFGS: 141 15:53:39 -359.882831 35.035090 BFGS: 142 15:53:39 -359.944067 32.536872 BFGS: 143 15:53:39 -360.301923 29.031246 BFGS: 144 15:53:39 -360.694836 25.955452 BFGS: 145 15:53:39 -361.930103 19.091342 BFGS: 146 15:53:39 -363.464252 32.109657 BFGS: 147 15:53:39 -364.554325 27.790216 BFGS: 148 15:53:39 -364.960836 16.448503 BFGS: 149 15:53:40 -365.062574 15.819619 BFGS: 150 15:53:40 -365.086129 15.153281 BFGS: 151 15:53:40 -365.116429 16.711777 BFGS: 152 15:53:40 -365.131859 16.860295 BFGS: 153 15:53:40 -365.236793 17.251074 BFGS: 154 15:53:40 -365.420824 21.017640 BFGS: 155 15:53:40 -365.886849 34.938109 BFGS: 156 15:53:40 -366.497778 40.824617 BFGS: 157 15:53:40 -367.231153 35.998357 BFGS: 158 15:53:40 -367.768218 26.223419 BFGS: 159 15:53:40 -368.110454 12.130557 BFGS: 160 15:53:40 -368.211103 3.325878 BFGS: 161 15:53:40 -368.218326 0.594661 BFGS: 162 15:53:40 -368.219239 0.054159 BFGS: 163 15:53:40 -368.219261 0.029228 BFGS: 164 15:53:41 -368.219261 0.003004 BFGS: 165 15:53:41 -368.219261 0.000304 BFGS: 166 15:53:41 -368.219261 0.000077 BFGS: 167 15:53:41 -368.219261 0.000010 BFGS: 168 15:53:41 -368.219261 0.000002 BFGS: 169 15:53:41 -368.219261 0.000000 BFGS: 170 15:53:41 -368.219261 0.000000 BFGS: 171 15:53:41 -368.219261 0.000000 BFGS: 172 15:53:41 -368.219261 0.000000 Minimization converged after 172 steps. Maximum force component: 2.7318872326020265e-09 eV/Angstrom Maximum stress component: 5.251091283846415e-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] [3.58283053e-33 1.16765604e-01 2.50000000e-01] [0.00000000e+00 8.83234396e-01 7.50000000e-01] [0.00000000e+00 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([[2.513791111526551, 4.015303557671213e-36, 0.0], [-8.128503158939255e-35, 5.377929488461514, 0.0], [0.0, 0.0, 1.491107756065059]]) forces = [[-4.12912703e-44 2.73188723e-09 1.68429283e-09] [ 4.12912703e-44 -2.73188723e-09 1.68429283e-09] [-4.12912703e-44 2.73188723e-09 -1.68429283e-09] [ 4.12912703e-44 -2.73188723e-09 -1.68429283e-09] [-4.12912703e-44 2.73188723e-09 1.68429283e-09] [ 4.12912703e-44 -2.73188723e-09 1.68429283e-09] [-4.12912703e-44 2.73188723e-09 -1.68429283e-09] [ 4.12912703e-44 -2.73188723e-09 -1.68429283e-09]] stress = [-4.28421324e-10 5.25109128e-10 2.31781182e-10 0.00000000e+00 0.00000000e+00 -4.28013407e-44] energy per atom = -46.02740767503815 =============================================== 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.