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 12:51:52 -27.981680 3.740116 BFGS: 1 12:51:52 -28.327546 6.366581 BFGS: 2 12:51:52 -28.884521 6.025639 BFGS: 3 12:51:53 -29.404213 5.812548 BFGS: 4 12:51:53 -29.922268 5.574656 BFGS: 5 12:51:53 -30.439818 5.301792 BFGS: 6 12:51:53 -30.957269 4.989421 BFGS: 7 12:51:53 -31.475093 4.633084 BFGS: 8 12:51:53 -31.996507 4.659652 BFGS: 9 12:51:54 -32.517348 4.707278 BFGS: 10 12:51:54 -33.039111 4.758197 BFGS: 11 12:51:54 -33.561335 4.910832 BFGS: 12 12:51:54 -34.086237 5.934746 BFGS: 13 12:51:54 -34.618302 7.044276 BFGS: 14 12:51:54 -35.154565 8.243735 BFGS: 15 12:51:54 -35.680057 9.489937 BFGS: 16 12:51:55 -36.197115 10.771968 BFGS: 17 12:51:55 -36.710702 12.089088 BFGS: 18 12:51:55 -37.224299 13.448089 BFGS: 19 12:51:55 -37.737524 14.894105 BFGS: 20 12:51:55 -38.250461 16.417252 BFGS: 21 12:51:55 -38.755414 18.023967 BFGS: 22 12:51:56 -39.244173 19.721333 BFGS: 23 12:51:56 -39.709194 21.503212 BFGS: 24 12:51:56 -40.136538 23.362666 BFGS: 25 12:51:56 -40.541594 25.164620 BFGS: 26 12:51:56 -40.934167 26.848445 BFGS: 27 12:51:57 -41.320834 28.412249 BFGS: 28 12:51:57 -41.692094 29.913502 BFGS: 29 12:51:57 -42.063787 31.365392 BFGS: 30 12:51:57 -42.435761 32.789391 BFGS: 31 12:51:57 -42.810484 34.192937 BFGS: 32 12:51:57 -43.219331 35.227916 BFGS: 33 12:51:58 -43.709612 35.929468 BFGS: 34 12:51:58 -44.295465 36.475242 BFGS: 35 12:51:58 -44.985838 36.957506 BFGS: 36 12:51:58 -45.805997 37.328335 BFGS: 37 12:51:58 -46.753937 37.599951 BFGS: 38 12:51:58 -47.905841 37.560667 BFGS: 39 12:51:59 -49.423833 36.757272 BFGS: 40 12:51:59 -50.894244 35.190840 BFGS: 41 12:51:59 -52.316004 34.766285 BFGS: 42 12:51:59 -53.861637 34.397491 BFGS: 43 12:51:59 -55.571184 33.933834 BFGS: 44 12:52:00 -57.437124 33.335547 BFGS: 45 12:52:00 -59.410245 32.674366 BFGS: 46 12:52:00 -61.481517 31.911858 BFGS: 47 12:52:00 -63.604723 31.135962 BFGS: 48 12:52:00 -65.762769 30.350924 BFGS: 49 12:52:01 -67.941164 29.536655 BFGS: 50 12:52:01 -70.116887 28.730837 BFGS: 51 12:52:01 -72.255188 27.947901 BFGS: 52 12:52:01 -74.342744 27.169626 BFGS: 53 12:52:02 -76.361761 26.397228 BFGS: 54 12:52:02 -78.294194 25.646085 BFGS: 55 12:52:02 -80.135588 24.942813 BFGS: 56 12:52:02 -81.949053 24.249375 BFGS: 57 12:52:02 -83.792591 23.489703 BFGS: 58 12:52:03 -85.810422 22.926874 BFGS: 59 12:52:03 -87.952220 22.915156 BFGS: 60 12:52:03 -90.069470 22.869316 BFGS: 61 12:52:03 -92.912722 22.000851 BFGS: 62 12:52:04 -94.893818 21.879577 BFGS: 63 12:52:04 -96.499271 21.811228 BFGS: 64 12:52:04 -97.886772 21.822625 BFGS: 65 12:52:04 -99.192898 21.724236 BFGS: 66 12:52:04 -100.470725 21.673337 BFGS: 67 12:52:05 -101.715406 21.572682 BFGS: 68 12:52:05 -102.937323 21.506088 BFGS: 69 12:52:05 -104.151678 21.467375 BFGS: 70 12:52:05 -105.374813 21.457537 BFGS: 71 12:52:06 -106.622754 21.481213 BFGS: 72 12:52:06 -107.910589 21.544349 BFGS: 73 12:52:06 -109.252235 22.309437 BFGS: 74 12:52:07 -110.661036 23.293412 BFGS: 75 12:52:07 -112.152944 24.286965 BFGS: 76 12:52:07 -113.734507 25.352639 BFGS: 77 12:52:08 -115.419441 26.454871 BFGS: 78 12:52:08 -117.213397 27.635745 BFGS: 79 12:52:08 -119.127652 28.900713 BFGS: 80 12:52:08 -121.170733 30.194115 BFGS: 81 12:52:09 -123.350174 31.557209 BFGS: 82 12:52:09 -125.675215 32.994515 BFGS: 83 12:52:09 -128.155147 34.509837 BFGS: 84 12:52:10 -130.799531 36.106922 BFGS: 85 12:52:10 -133.619490 37.808623 BFGS: 86 12:52:11 -136.626825 39.619987 BFGS: 87 12:52:11 -139.836944 41.578537 BFGS: 88 12:52:11 -143.271820 43.629591 BFGS: 89 12:52:12 -146.949502 45.707385 BFGS: 90 12:52:12 -150.855528 47.943146 BFGS: 91 12:52:12 -155.027020 50.224660 BFGS: 92 12:52:13 -159.475751 52.648935 BFGS: 93 12:52:13 -164.231220 55.214964 BFGS: 94 12:52:13 -169.349704 57.810696 BFGS: 95 12:52:14 -174.802506 60.494000 BFGS: 96 12:52:14 -180.208318 63.063004 BFGS: 97 12:52:15 -185.526160 65.542168 BFGS: 98 12:52:15 -190.595032 67.653286 BFGS: 99 12:52:16 -195.314565 69.566105 BFGS: 100 12:52:16 -199.609433 71.103331 BFGS: 101 12:52:17 -203.591703 72.399784 BFGS: 102 12:52:17 -208.532235 74.208284 BFGS: 103 12:52:17 -213.431815 75.834488 BFGS: 104 12:52:18 -218.116372 77.353583 BFGS: 105 12:52:18 -223.114621 78.750126 BFGS: 106 12:52:19 -228.066949 79.669416 BFGS: 107 12:52:19 -232.252253 79.796978 BFGS: 108 12:52:20 -235.954192 79.203812 BFGS: 109 12:52:20 -239.321718 77.750670 BFGS: 110 12:52:21 -242.441053 75.257944 BFGS: 111 12:52:21 -245.359240 71.638802 BFGS: 112 12:52:22 -248.110311 66.751893 BFGS: 113 12:52:22 -250.700193 60.352540 BFGS: 114 12:52:23 -253.125000 52.301426 BFGS: 115 12:52:23 -255.358501 42.134986 BFGS: 116 12:52:23 -257.389530 29.789844 BFGS: 117 12:52:24 -259.237266 30.504476 BFGS: 118 12:52:24 -260.977786 31.676280 BFGS: 119 12:52:25 -262.258769 31.089393 BFGS: 120 12:52:25 -263.406557 29.271354 BFGS: 121 12:52:26 -264.518547 26.511052 BFGS: 122 12:52:26 -265.598372 25.396808 BFGS: 123 12:52:26 -266.642016 26.774657 BFGS: 124 12:52:27 -267.642929 27.706100 BFGS: 125 12:52:27 -268.615233 28.010175 BFGS: 126 12:52:28 -269.547621 27.485390 BFGS: 127 12:52:28 -270.515756 25.694610 BFGS: 128 12:52:29 -271.495268 22.267757 BFGS: 129 12:52:29 -272.487183 16.487304 BFGS: 130 12:52:29 -273.228033 11.950765 BFGS: 131 12:52:30 -273.720508 11.786301 BFGS: 132 12:52:30 -274.229318 9.403898 BFGS: 133 12:52:31 -274.680936 11.607753 BFGS: 134 12:52:31 -274.909259 11.904825 BFGS: 135 12:52:31 -275.006304 8.357549 BFGS: 136 12:52:32 -275.089954 6.293826 BFGS: 137 12:52:32 -275.104110 6.416794 BFGS: 138 12:52:33 -275.112790 6.841925 BFGS: 139 12:52:33 -275.115248 6.882154 BFGS: 140 12:52:33 -275.120715 7.129272 BFGS: 141 12:52:34 -275.125912 7.247191 BFGS: 142 12:52:34 -275.147650 7.601976 BFGS: 143 12:52:35 -275.195985 8.116602 BFGS: 144 12:52:35 -275.328812 9.066871 BFGS: 145 12:52:35 -275.659249 10.654305 BFGS: 146 12:52:36 -276.508373 13.218769 BFGS: 147 12:52:36 -277.541944 15.925066 BFGS: 148 12:52:37 -278.718319 17.610995 BFGS: 149 12:52:37 -280.011915 18.413282 BFGS: 150 12:52:37 -281.393016 18.227141 BFGS: 151 12:52:38 -282.833536 16.602503 BFGS: 152 12:52:38 -284.253726 12.232924 BFGS: 153 12:52:39 -285.407506 5.415960 BFGS: 154 12:52:39 -286.186021 3.918551 BFGS: 155 12:52:39 -286.347050 2.555715 BFGS: 156 12:52:40 -286.373629 0.741473 BFGS: 157 12:52:40 -286.378012 0.097996 BFGS: 158 12:52:40 -286.378110 0.003227 BFGS: 159 12:52:41 -286.378110 0.000522 BFGS: 160 12:52:41 -286.378110 0.000084 BFGS: 161 12:52:42 -286.378110 0.000009 BFGS: 162 12:52:42 -286.378110 0.000000 BFGS: 163 12:52:42 -286.378110 0.000000 BFGS: 164 12:52:43 -286.378110 0.000000 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.