element(s): ['Cl'] AFLOW prototype label: A_oC8_64_f 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: ['7.7388', '0.55409107', '1.0826097', '0.61207445', '0.10553855'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl'] representative atom coordinates = [[0. 0.61207445 0.10553855]] spacegroup = 64 cell = [[7.7388, 0, 0], [0, 4.288, 0], [0, 0, 8.3781]] ========================================= Step Time Energy fmax BFGS: 0 16:50:57 -27.981680 3.740116 BFGS: 1 16:50:57 -28.327546 6.366581 BFGS: 2 16:50:57 -28.884521 6.025639 BFGS: 3 16:50:57 -29.404213 5.812548 BFGS: 4 16:50:57 -29.922268 5.574656 BFGS: 5 16:50:57 -30.439818 5.301792 BFGS: 6 16:50:57 -30.957269 4.989421 BFGS: 7 16:50:57 -31.475093 4.633084 BFGS: 8 16:50:57 -31.996507 4.659652 BFGS: 9 16:50:57 -32.517348 4.707278 BFGS: 10 16:50:57 -33.039111 4.758197 BFGS: 11 16:50:57 -33.561335 4.910832 BFGS: 12 16:50:57 -34.086237 5.934746 BFGS: 13 16:50:57 -34.618302 7.044276 BFGS: 14 16:50:57 -35.154565 8.243735 BFGS: 15 16:50:57 -35.680057 9.489937 BFGS: 16 16:50:57 -36.197115 10.771968 BFGS: 17 16:50:57 -36.710702 12.089088 BFGS: 18 16:50:57 -37.224299 13.448089 BFGS: 19 16:50:58 -37.737524 14.894105 BFGS: 20 16:50:58 -38.250461 16.417252 BFGS: 21 16:50:58 -38.755414 18.023967 BFGS: 22 16:50:58 -39.244173 19.721333 BFGS: 23 16:50:58 -39.709194 21.503212 BFGS: 24 16:50:58 -40.136538 23.362666 BFGS: 25 16:50:58 -40.541594 25.164620 BFGS: 26 16:50:58 -40.934167 26.848445 BFGS: 27 16:50:58 -41.320834 28.412249 BFGS: 28 16:50:58 -41.692094 29.913502 BFGS: 29 16:50:58 -42.063787 31.365392 BFGS: 30 16:50:58 -42.435761 32.789391 BFGS: 31 16:50:58 -42.810484 34.192937 BFGS: 32 16:50:58 -43.219331 35.227916 BFGS: 33 16:50:58 -43.709612 35.929468 BFGS: 34 16:50:58 -44.295465 36.475242 BFGS: 35 16:50:58 -44.985838 36.957506 BFGS: 36 16:50:58 -45.805997 37.328335 BFGS: 37 16:50:58 -46.753937 37.599951 BFGS: 38 16:50:58 -47.905841 37.560667 BFGS: 39 16:50:58 -49.423833 36.757272 BFGS: 40 16:50:58 -50.894244 35.190840 BFGS: 41 16:50:58 -52.316004 34.766285 BFGS: 42 16:50:58 -53.861637 34.397491 BFGS: 43 16:50:58 -55.571184 33.933834 BFGS: 44 16:50:58 -57.437124 33.335547 BFGS: 45 16:50:58 -59.410245 32.674366 BFGS: 46 16:50:58 -61.481517 31.911858 BFGS: 47 16:50:58 -63.604723 31.135962 BFGS: 48 16:50:58 -65.762769 30.350924 BFGS: 49 16:50:58 -67.941164 29.536655 BFGS: 50 16:50:58 -70.116887 28.730837 BFGS: 51 16:50:58 -72.255188 27.947901 BFGS: 52 16:50:58 -74.342744 27.169626 BFGS: 53 16:50:58 -76.361761 26.397228 BFGS: 54 16:50:58 -78.294194 25.646085 BFGS: 55 16:50:58 -80.135588 24.942813 BFGS: 56 16:50:58 -81.949053 24.249375 BFGS: 57 16:50:58 -83.792591 23.489704 BFGS: 58 16:50:58 -85.810422 22.926875 BFGS: 59 16:50:59 -87.952221 22.915155 BFGS: 60 16:50:59 -90.069470 22.869317 BFGS: 61 16:50:59 -92.912723 22.000846 BFGS: 62 16:50:59 -94.893817 21.879568 BFGS: 63 16:50:59 -96.499265 21.811213 BFGS: 64 16:50:59 -97.886756 21.822605 BFGS: 65 16:50:59 -99.192867 21.724212 BFGS: 66 16:50:59 -100.470678 21.673309 BFGS: 67 16:50:59 -101.715342 21.572648 BFGS: 68 16:50:59 -102.937240 21.506049 BFGS: 69 16:50:59 -104.151576 21.467330 BFGS: 70 16:50:59 -105.374691 21.457487 BFGS: 71 16:50:59 -106.622614 21.481158 BFGS: 72 16:50:59 -107.910431 21.544291 BFGS: 73 16:50:59 -109.252062 22.309407 BFGS: 74 16:50:59 -110.660848 23.293380 BFGS: 75 16:50:59 -112.152744 24.286929 BFGS: 76 16:50:59 -113.734296 25.352601 BFGS: 77 16:50:59 -115.419220 26.454830 BFGS: 78 16:50:59 -117.213168 27.635701 BFGS: 79 16:50:59 -119.127415 28.900666 BFGS: 80 16:50:59 -121.170490 30.194065 BFGS: 81 16:51:00 -123.349924 31.557156 BFGS: 82 16:51:00 -125.674960 32.994460 BFGS: 83 16:51:00 -128.154885 34.509780 BFGS: 84 16:51:00 -130.799263 36.106863 BFGS: 85 16:51:00 -133.619215 37.808562 BFGS: 86 16:51:00 -136.626543 39.619924 BFGS: 87 16:51:00 -139.836652 41.578471 BFGS: 88 16:51:01 -143.271518 43.629523 BFGS: 89 16:51:01 -146.949187 45.707314 BFGS: 90 16:51:01 -150.855196 47.943072 BFGS: 91 16:51:01 -155.026669 50.224583 BFGS: 92 16:51:02 -159.475375 52.648853 BFGS: 93 16:51:02 -164.230813 55.214877 BFGS: 94 16:51:02 -169.349258 57.810602 BFGS: 95 16:51:03 -174.802072 60.493927 BFGS: 96 16:51:03 -180.207909 63.062961 BFGS: 97 16:51:03 -185.525797 65.542163 BFGS: 98 16:51:03 -190.594734 67.653325 BFGS: 99 16:51:03 -195.314349 69.566193 BFGS: 100 16:51:03 -199.609294 71.103455 BFGS: 101 16:51:03 -203.592470 72.400338 BFGS: 102 16:51:03 -208.533014 74.208736 BFGS: 103 16:51:04 -213.432644 75.834774 BFGS: 104 16:51:04 -218.117673 77.353841 BFGS: 105 16:51:04 -223.117861 78.750617 BFGS: 106 16:51:04 -228.069656 79.669236 BFGS: 107 16:51:04 -232.255190 79.796372 BFGS: 108 16:51:04 -235.957680 79.202890 BFGS: 109 16:51:04 -239.325872 77.749460 BFGS: 110 16:51:04 -242.445890 75.256423 BFGS: 111 16:51:04 -245.364702 71.636917 BFGS: 112 16:51:04 -248.116315 66.749548 BFGS: 113 16:51:05 -250.706619 60.349598 BFGS: 114 16:51:05 -253.131702 52.297681 BFGS: 115 16:51:05 -255.365284 42.130135 BFGS: 116 16:51:05 -257.396143 29.783414 BFGS: 117 16:51:05 -259.243415 30.477260 BFGS: 118 16:51:05 -260.983127 31.656157 BFGS: 119 16:51:05 -262.263582 31.074639 BFGS: 120 16:51:05 -263.410938 29.259863 BFGS: 121 16:51:06 -264.522532 26.501297 BFGS: 122 16:51:06 -265.601929 25.378470 BFGS: 123 16:51:06 -266.645045 26.757024 BFGS: 124 16:51:06 -267.645294 27.689430 BFGS: 125 16:51:06 -268.616804 27.994529 BFGS: 126 16:51:06 -269.548313 27.470466 BFGS: 127 16:51:07 -270.515541 25.679553 BFGS: 128 16:51:07 -271.494257 22.250463 BFGS: 129 16:51:08 -272.485278 16.466124 BFGS: 130 16:51:08 -273.224769 11.955388 BFGS: 131 16:51:08 -273.717891 11.781425 BFGS: 132 16:51:09 -274.226942 9.390117 BFGS: 133 16:51:09 -274.677186 11.588622 BFGS: 134 16:51:09 -274.904556 11.865950 BFGS: 135 16:51:10 -275.000859 8.329928 BFGS: 136 16:51:10 -275.084945 6.299775 BFGS: 137 16:51:10 -275.098448 6.419822 BFGS: 138 16:51:10 -275.106734 6.838075 BFGS: 139 16:51:11 -275.109090 6.877709 BFGS: 140 16:51:11 -275.114330 7.117474 BFGS: 141 16:51:11 -275.119324 7.232479 BFGS: 142 16:51:12 -275.140209 7.577273 BFGS: 143 16:51:12 -275.186669 8.077649 BFGS: 144 16:51:12 -275.314375 9.001817 BFGS: 145 16:51:13 -275.632157 10.548574 BFGS: 146 16:51:13 -276.450498 13.060554 BFGS: 147 16:51:13 -277.480711 15.854448 BFGS: 148 16:51:14 -278.653305 17.596137 BFGS: 149 16:51:14 -279.940596 18.453291 BFGS: 150 16:51:14 -281.314932 18.335619 BFGS: 151 16:51:14 -282.747769 16.824042 BFGS: 152 16:51:15 -284.183380 12.571636 BFGS: 153 16:51:15 -285.330684 5.928467 BFGS: 154 16:51:15 -286.159325 3.696913 BFGS: 155 16:51:15 -286.343264 2.724924 BFGS: 156 16:51:16 -286.372602 0.859626 BFGS: 157 16:51:16 -286.377982 0.114946 BFGS: 158 16:51:16 -286.378110 0.002733 BFGS: 159 16:51:17 -286.378110 0.000495 BFGS: 160 16:51:17 -286.378110 0.000069 BFGS: 161 16:51:17 -286.378110 0.000007 BFGS: 162 16:51:17 -286.378110 0.000000 BFGS: 163 16:51:17 -286.378110 0.000000 BFGS: 164 16:51:17 -286.378110 0.000000 Minimization converged after 164 steps. Maximum force component: 8.800718759706482e-10 eV/Angstrom Maximum stress component: 1.638631074003309e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] basis = [[2.81502528e-32 7.50000000e-01 1.25000000e-01] [0.00000000e+00 7.50000000e-01 6.25000000e-01] [1.09527925e-33 2.50000000e-01 3.75000000e-01] [0.00000000e+00 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01]] cellpar = Cell([[3.3013374322194693, -1.8356999473408732e-34, 0.0], [-2.742673410970573e-34, 2.0763394548645415, 0.0], [0.0, 0.0, 6.602674864446521]]) forces = [[-1.16250246e-43 8.80071876e-10 1.92568850e-10] [ 1.16250246e-43 -8.80071876e-10 1.92568850e-10] [-1.16250246e-43 8.80071876e-10 -1.92568850e-10] [ 1.16250246e-43 -8.80071876e-10 -1.92568850e-10] [-1.16250246e-43 8.80071876e-10 1.92568850e-10] [ 1.16250246e-43 -8.80071876e-10 1.92568850e-10] [-1.16250246e-43 8.80071876e-10 -1.92568850e-10] [ 1.16250246e-43 -8.80071876e-10 -1.92568850e-10]] stress = [ 2.29818259e-11 1.04970197e-10 1.63863107e-10 0.00000000e+00 0.00000000e+00 -2.44906274e-45] energy per atom = -35.79726378666157 =============================================== 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_64_f, while relaxed is A_tI2_139_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.