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 16:41:10 -27.981680 3.7401 BFGS: 1 16:41:10 -28.327546 6.3666 BFGS: 2 16:41:10 -28.884521 6.0256 BFGS: 3 16:41:10 -29.404213 5.8125 BFGS: 4 16:41:10 -29.922268 5.5747 BFGS: 5 16:41:10 -30.439818 5.3018 BFGS: 6 16:41:10 -30.957269 4.9894 BFGS: 7 16:41:10 -31.475093 4.6331 BFGS: 8 16:41:10 -31.996507 4.6597 BFGS: 9 16:41:10 -32.517348 4.7073 BFGS: 10 16:41:10 -33.039111 4.7582 BFGS: 11 16:41:10 -33.561335 4.9108 BFGS: 12 16:41:10 -34.086237 5.9347 BFGS: 13 16:41:10 -34.618302 7.0443 BFGS: 14 16:41:10 -35.154565 8.2437 BFGS: 15 16:41:11 -35.680057 9.4899 BFGS: 16 16:41:11 -36.197115 10.7720 BFGS: 17 16:41:11 -36.710702 12.0891 BFGS: 18 16:41:11 -37.224299 13.4481 BFGS: 19 16:41:11 -37.737524 14.8941 BFGS: 20 16:41:11 -38.250461 16.4173 BFGS: 21 16:41:11 -38.755414 18.0240 BFGS: 22 16:41:11 -39.244173 19.7213 BFGS: 23 16:41:11 -39.709194 21.5032 BFGS: 24 16:41:11 -40.136538 23.3627 BFGS: 25 16:41:11 -40.541594 25.1646 BFGS: 26 16:41:11 -40.934167 26.8484 BFGS: 27 16:41:11 -41.320834 28.4122 BFGS: 28 16:41:11 -41.692094 29.9135 BFGS: 29 16:41:11 -42.063787 31.3654 BFGS: 30 16:41:11 -42.435761 32.7894 BFGS: 31 16:41:11 -42.810484 34.1929 BFGS: 32 16:41:11 -43.219331 35.2279 BFGS: 33 16:41:11 -43.709612 35.9295 BFGS: 34 16:41:11 -44.295465 36.4752 BFGS: 35 16:41:11 -44.985838 36.9575 BFGS: 36 16:41:11 -45.805997 37.3283 BFGS: 37 16:41:11 -46.753937 37.6000 BFGS: 38 16:41:11 -47.905841 37.5607 BFGS: 39 16:41:11 -49.423833 36.7573 BFGS: 40 16:41:11 -50.894244 35.1908 BFGS: 41 16:41:11 -52.316004 34.7663 BFGS: 42 16:41:11 -53.861637 34.3975 BFGS: 43 16:41:11 -55.571184 33.9338 BFGS: 44 16:41:11 -57.437124 33.3355 BFGS: 45 16:41:11 -59.410245 32.6744 BFGS: 46 16:41:11 -61.481517 31.9119 BFGS: 47 16:41:11 -63.604723 31.1360 BFGS: 48 16:41:11 -65.762769 30.3509 BFGS: 49 16:41:11 -67.941164 29.5367 BFGS: 50 16:41:11 -70.116887 28.7308 BFGS: 51 16:41:11 -72.255188 27.9479 BFGS: 52 16:41:11 -74.342744 27.1696 BFGS: 53 16:41:11 -76.361761 26.3972 BFGS: 54 16:41:11 -78.294194 25.6461 BFGS: 55 16:41:11 -80.135588 24.9428 BFGS: 56 16:41:11 -81.949053 24.2494 BFGS: 57 16:41:11 -83.792591 23.4897 BFGS: 58 16:41:11 -85.810422 22.9269 BFGS: 59 16:41:11 -87.952220 22.9152 BFGS: 60 16:41:11 -90.069470 22.8693 BFGS: 61 16:41:11 -92.912722 22.0009 BFGS: 62 16:41:11 -94.893818 21.8796 BFGS: 63 16:41:11 -96.499271 21.8112 BFGS: 64 16:41:11 -97.886772 21.8226 BFGS: 65 16:41:11 -99.192898 21.7242 BFGS: 66 16:41:11 -100.470725 21.6733 BFGS: 67 16:41:11 -101.715406 21.5727 BFGS: 68 16:41:11 -102.937323 21.5061 BFGS: 69 16:41:11 -104.151678 21.4674 BFGS: 70 16:41:11 -105.374813 21.4575 BFGS: 71 16:41:11 -106.622754 21.4812 BFGS: 72 16:41:11 -107.910589 21.5443 BFGS: 73 16:41:11 -109.252235 22.3094 BFGS: 74 16:41:12 -110.661036 23.2934 BFGS: 75 16:41:12 -112.152944 24.2870 BFGS: 76 16:41:12 -113.734507 25.3526 BFGS: 77 16:41:12 -115.419441 26.4549 BFGS: 78 16:41:12 -117.213397 27.6357 BFGS: 79 16:41:12 -119.127652 28.9007 BFGS: 80 16:41:12 -121.170733 30.1941 BFGS: 81 16:41:12 -123.350174 31.5572 BFGS: 82 16:41:12 -125.675215 32.9945 BFGS: 83 16:41:12 -128.155147 34.5098 BFGS: 84 16:41:12 -130.799531 36.1069 BFGS: 85 16:41:12 -133.619490 37.8086 BFGS: 86 16:41:12 -136.626825 39.6200 BFGS: 87 16:41:12 -139.836944 41.5785 BFGS: 88 16:41:12 -143.271820 43.6296 BFGS: 89 16:41:12 -146.949502 45.7074 BFGS: 90 16:41:12 -150.855528 47.9431 BFGS: 91 16:41:13 -155.027020 50.2247 BFGS: 92 16:41:13 -159.475751 52.6489 BFGS: 93 16:41:13 -164.231220 55.2150 BFGS: 94 16:41:13 -169.349704 57.8107 BFGS: 95 16:41:13 -174.802506 60.4940 BFGS: 96 16:41:13 -180.208318 63.0630 BFGS: 97 16:41:13 -185.526160 65.5422 BFGS: 98 16:41:13 -190.595032 67.6533 BFGS: 99 16:41:13 -195.314565 69.5661 BFGS: 100 16:41:13 -199.609433 71.1033 BFGS: 101 16:41:13 -203.591703 72.3998 BFGS: 102 16:41:13 -208.532235 74.2083 BFGS: 103 16:41:13 -213.431815 75.8345 BFGS: 104 16:41:13 -218.116372 77.3536 BFGS: 105 16:41:13 -223.114621 78.7501 BFGS: 106 16:41:13 -228.066949 79.6694 BFGS: 107 16:41:13 -232.252253 79.7970 BFGS: 108 16:41:13 -235.954192 79.2038 BFGS: 109 16:41:13 -239.321718 77.7507 BFGS: 110 16:41:13 -242.441053 75.2579 BFGS: 111 16:41:13 -245.359240 71.6388 BFGS: 112 16:41:13 -248.110311 66.7519 BFGS: 113 16:41:13 -250.700193 60.3525 BFGS: 114 16:41:13 -253.125000 52.3014 BFGS: 115 16:41:13 -255.358501 42.1350 BFGS: 116 16:41:13 -257.389530 29.7898 BFGS: 117 16:41:13 -259.237266 30.5045 BFGS: 118 16:41:13 -260.977786 31.6763 BFGS: 119 16:41:13 -262.258769 31.0894 BFGS: 120 16:41:14 -263.406557 29.2714 BFGS: 121 16:41:14 -264.518547 26.5111 BFGS: 122 16:41:14 -265.598372 25.3968 BFGS: 123 16:41:14 -266.642016 26.7747 BFGS: 124 16:41:14 -267.642929 27.7061 BFGS: 125 16:41:14 -268.615233 28.0102 BFGS: 126 16:41:14 -269.547621 27.4854 BFGS: 127 16:41:14 -270.515756 25.6946 BFGS: 128 16:41:14 -271.495268 22.2678 BFGS: 129 16:41:14 -272.487183 16.4873 BFGS: 130 16:41:14 -273.228033 11.9508 BFGS: 131 16:41:14 -273.720508 11.7863 BFGS: 132 16:41:14 -274.229318 9.4039 BFGS: 133 16:41:14 -274.680936 11.6078 BFGS: 134 16:41:14 -274.909259 11.9048 BFGS: 135 16:41:14 -275.006304 8.3575 BFGS: 136 16:41:14 -275.089954 6.2938 BFGS: 137 16:41:14 -275.104110 6.4168 BFGS: 138 16:41:14 -275.112790 6.8419 BFGS: 139 16:41:14 -275.115248 6.8822 BFGS: 140 16:41:14 -275.120715 7.1293 BFGS: 141 16:41:14 -275.125912 7.2472 BFGS: 142 16:41:14 -275.147650 7.6020 BFGS: 143 16:41:14 -275.195985 8.1166 BFGS: 144 16:41:15 -275.328812 9.0669 BFGS: 145 16:41:15 -275.659249 10.6543 BFGS: 146 16:41:15 -276.508373 13.2188 BFGS: 147 16:41:15 -277.541944 15.9251 BFGS: 148 16:41:15 -278.718319 17.6110 BFGS: 149 16:41:15 -280.011915 18.4133 BFGS: 150 16:41:15 -281.393016 18.2271 BFGS: 151 16:41:15 -282.833536 16.6025 BFGS: 152 16:41:15 -284.253726 12.2329 BFGS: 153 16:41:15 -285.407506 5.4160 BFGS: 154 16:41:15 -286.186021 3.9186 BFGS: 155 16:41:15 -286.347050 2.5557 BFGS: 156 16:41:15 -286.373629 0.7415 BFGS: 157 16:41:15 -286.378012 0.0980 BFGS: 158 16:41:15 -286.378110 0.0032 BFGS: 159 16:41:15 -286.378110 0.0005 BFGS: 160 16:41:15 -286.378110 0.0001 BFGS: 161 16:41:15 -286.378110 0.0000 BFGS: 162 16:41:15 -286.378110 0.0000 BFGS: 163 16:41:15 -286.378110 0.0000 BFGS: 164 16:41:15 -286.378110 0.0000 Minimization converged after 164 steps. Maximum force component: 8.241032415840601e-10 eV/Angstrom Maximum stress component: 2.7381432288705697e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] basis = [[0.00000000e+00 7.50000000e-01 1.25000000e-01] [0.00000000e+00 7.50000000e-01 6.25000000e-01] [7.94453443e-34 2.50000000e-01 3.75000000e-01] [7.05443110e-36 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([[3.301337432217424, 3.043825992092878e-35, 0.0], [-7.36273805621034e-35, 2.076339454863687, 0.0], [0.0, 0.0, 6.602674864453682]]) forces = [[-2.72014550e-44 7.67098514e-10 8.24103242e-10] [ 2.72014550e-44 -7.67098514e-10 8.24103242e-10] [-2.72014550e-44 7.67098514e-10 -8.24103242e-10] [ 2.72014550e-44 -7.67098514e-10 -8.24103242e-10] [-2.72014550e-44 7.67098514e-10 8.24103242e-10] [ 2.72014550e-44 -7.67098514e-10 8.24103242e-10] [-2.72014550e-44 7.67098514e-10 -8.24103242e-10] [ 2.72014550e-44 -7.67098514e-10 -8.24103242e-10]] stress = [-7.61210479e-11 9.99355557e-11 2.73814323e-10 0.00000000e+00 0.00000000e+00 -4.10104011e-45] energy per atom = -35.797263786661674 =============================================== 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.