element(s): ['F'] AFLOW prototype label: A_mC8_15_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.76', '0.60027778', '1.5047396', '127.9003', '0.097966395', '0.92501578', '0.097105552'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['F'] representative atom coordinates = [[0.5979664 0.42501578 0.09710555]] spacegroup = 15 cell = [[5.76, 0, 0], [0, 3.4576, 0], [-5.3242299248612, 0, 6.8392006109788]] ========================================= Step Time Energy fmax BFGS: 0 09:38:32 37.579834 20.747558 BFGS: 1 09:38:32 29.605955 16.109226 BFGS: 2 09:38:32 24.810032 13.313022 BFGS: 3 09:38:32 21.727483 12.078076 BFGS: 4 09:38:32 19.427951 11.376416 BFGS: 5 09:38:32 17.573982 10.754008 BFGS: 6 09:38:32 16.003419 10.193160 BFGS: 7 09:38:33 14.627616 9.675746 BFGS: 8 09:38:33 13.397070 9.191825 BFGS: 9 09:38:33 12.278359 8.734527 BFGS: 10 09:38:33 11.248799 8.299241 BFGS: 11 09:38:33 10.292393 7.882821 BFGS: 12 09:38:33 9.397362 7.490028 BFGS: 13 09:38:33 8.555383 7.104625 BFGS: 14 09:38:33 7.759580 6.733769 BFGS: 15 09:38:33 7.004817 6.376910 BFGS: 16 09:38:33 6.287045 6.033800 BFGS: 17 09:38:33 5.603021 5.704420 BFGS: 18 09:38:33 4.950125 5.388910 BFGS: 19 09:38:33 4.326122 5.101161 BFGS: 20 09:38:34 3.729850 4.812133 BFGS: 21 09:38:34 3.159318 4.537920 BFGS: 22 09:38:34 2.613323 4.278920 BFGS: 23 09:38:34 2.090785 4.042172 BFGS: 24 09:38:34 1.590805 3.813535 BFGS: 25 09:38:34 1.112544 3.598309 BFGS: 26 09:38:34 0.655817 3.397921 BFGS: 27 09:38:34 0.220121 3.211760 BFGS: 28 09:38:34 -0.195025 3.039052 BFGS: 29 09:38:34 -0.590112 2.878893 BFGS: 30 09:38:34 -0.965657 2.730292 BFGS: 31 09:38:34 -1.318927 2.593470 BFGS: 32 09:38:35 -1.650661 2.467273 BFGS: 33 09:38:35 -1.962342 2.353556 BFGS: 34 09:38:35 -2.255327 2.248960 BFGS: 35 09:38:35 -2.531083 2.146770 BFGS: 36 09:38:35 -2.790832 2.050757 BFGS: 37 09:38:35 -3.035313 1.960170 BFGS: 38 09:38:35 -3.265525 1.874355 BFGS: 39 09:38:36 -3.482405 1.792760 BFGS: 40 09:38:36 -3.686816 1.714913 BFGS: 41 09:38:36 -3.879555 1.641377 BFGS: 42 09:38:36 -4.061358 1.584264 BFGS: 43 09:38:36 -4.232902 1.527226 BFGS: 44 09:38:36 -4.394809 1.470240 BFGS: 45 09:38:36 -4.548214 1.419056 BFGS: 46 09:38:36 -4.693221 1.360730 BFGS: 47 09:38:36 -4.829942 1.302837 BFGS: 48 09:38:36 -4.958876 1.245402 BFGS: 49 09:38:36 -5.080956 1.191737 BFGS: 50 09:38:36 -5.196715 1.134551 BFGS: 51 09:38:36 -5.305694 1.077953 BFGS: 52 09:38:36 -5.408251 1.021992 BFGS: 53 09:38:37 -5.504705 0.966726 BFGS: 54 09:38:37 -5.595474 0.915789 BFGS: 55 09:38:37 -5.680796 0.861428 BFGS: 56 09:38:37 -5.761147 0.814744 BFGS: 57 09:38:37 -5.836319 0.761512 BFGS: 58 09:38:37 -5.906514 0.709539 BFGS: 59 09:38:37 -5.972016 0.662376 BFGS: 60 09:38:37 -6.033089 0.612647 BFGS: 61 09:38:37 -6.089741 0.564350 BFGS: 62 09:38:37 -6.142226 0.524982 BFGS: 63 09:38:37 -6.191069 0.482491 BFGS: 64 09:38:37 -6.235868 0.442465 BFGS: 65 09:38:38 -6.276936 0.414902 BFGS: 66 09:38:38 -6.314516 0.378985 BFGS: 67 09:38:38 -6.348485 0.344834 BFGS: 68 09:38:38 -6.379004 0.312497 BFGS: 69 09:38:38 -6.406230 0.282042 BFGS: 70 09:38:39 -6.430317 0.253550 BFGS: 71 09:38:39 -6.451811 0.236093 BFGS: 72 09:38:39 -6.470724 0.212127 BFGS: 73 09:38:39 -6.486928 0.189018 BFGS: 74 09:38:40 -6.500544 0.168699 BFGS: 75 09:38:40 -6.511771 0.170844 BFGS: 76 09:38:40 -6.520845 0.186141 BFGS: 77 09:38:40 -6.528073 0.200722 BFGS: 78 09:38:40 -6.533932 0.213978 BFGS: 79 09:38:41 -6.539347 0.224604 BFGS: 80 09:38:41 -6.545094 0.226899 BFGS: 81 09:38:41 -6.554676 0.215382 BFGS: 82 09:38:41 -6.565235 0.184473 BFGS: 83 09:38:41 -6.571588 0.154013 BFGS: 84 09:38:41 -6.575299 0.130553 BFGS: 85 09:38:42 -6.577989 0.114313 BFGS: 86 09:38:42 -6.581401 0.114382 BFGS: 87 09:38:42 -6.590253 0.115026 BFGS: 88 09:38:42 -6.599878 0.105471 BFGS: 89 09:38:42 -6.607594 0.092918 BFGS: 90 09:38:42 -6.613873 0.079937 BFGS: 91 09:38:42 -6.618885 0.067196 BFGS: 92 09:38:43 -6.622667 0.066673 BFGS: 93 09:38:43 -6.625263 0.068869 BFGS: 94 09:38:43 -6.626746 0.069586 BFGS: 95 09:38:43 -6.627237 0.068489 BFGS: 96 09:38:43 -6.627401 0.066772 BFGS: 97 09:38:43 -6.628174 0.056946 BFGS: 98 09:38:43 -6.629314 0.041031 BFGS: 99 09:38:44 -6.630985 0.030743 BFGS: 100 09:38:44 -6.632148 0.021930 BFGS: 101 09:38:44 -6.632504 0.013992 BFGS: 102 09:38:44 -6.632546 0.014487 BFGS: 103 09:38:44 -6.632562 0.014753 BFGS: 104 09:38:44 -6.632607 0.015447 BFGS: 105 09:38:44 -6.632704 0.016163 BFGS: 106 09:38:44 -6.632914 0.016786 BFGS: 107 09:38:45 -6.633246 0.021400 BFGS: 108 09:38:45 -6.633563 0.020363 BFGS: 109 09:38:45 -6.633703 0.017881 BFGS: 110 09:38:45 -6.633745 0.018079 BFGS: 111 09:38:45 -6.633785 0.018420 BFGS: 112 09:38:45 -6.633890 0.019098 BFGS: 113 09:38:45 -6.634157 0.020720 BFGS: 114 09:38:46 -6.634912 0.029469 BFGS: 115 09:38:46 -6.636036 0.043249 BFGS: 116 09:38:46 -6.637249 0.053735 BFGS: 117 09:38:46 -6.638545 0.063075 BFGS: 118 09:38:46 -6.639899 0.072037 BFGS: 119 09:38:46 -6.641252 0.080547 BFGS: 120 09:38:46 -6.642590 0.088673 BFGS: 121 09:38:46 -6.643910 0.096447 BFGS: 122 09:38:46 -6.645209 0.103883 BFGS: 123 09:38:47 -6.646487 0.110973 BFGS: 124 09:38:47 -6.647746 0.117696 BFGS: 125 09:38:47 -6.648990 0.125230 BFGS: 126 09:38:47 -6.650223 0.132987 BFGS: 127 09:38:47 -6.651453 0.140461 BFGS: 128 09:38:47 -6.652688 0.147645 BFGS: 129 09:38:47 -6.653941 0.154526 BFGS: 130 09:38:47 -6.655223 0.161093 BFGS: 131 09:38:47 -6.656553 0.167329 BFGS: 132 09:38:47 -6.657946 0.173217 BFGS: 133 09:38:47 -6.659423 0.178739 BFGS: 134 09:38:47 -6.661003 0.183877 BFGS: 135 09:38:47 -6.662708 0.188611 BFGS: 136 09:38:47 -6.664559 0.192923 BFGS: 137 09:38:48 -6.666579 0.196795 BFGS: 138 09:38:48 -6.668904 0.198044 BFGS: 139 09:38:48 -6.671063 0.201812 BFGS: 140 09:38:48 -6.673403 0.204928 BFGS: 141 09:38:48 -6.676174 0.204520 BFGS: 142 09:38:48 -6.678813 0.207262 BFGS: 143 09:38:48 -6.681612 0.208894 BFGS: 144 09:38:48 -6.684713 0.209813 BFGS: 145 09:38:48 -6.688229 0.209975 BFGS: 146 09:38:48 -6.692339 0.209268 BFGS: 147 09:38:48 -6.697348 0.207431 BFGS: 148 09:38:48 -6.703794 0.203885 BFGS: 149 09:38:48 -6.712474 0.197402 BFGS: 150 09:38:49 -6.723281 0.238318 BFGS: 151 09:38:49 -6.734712 0.273028 BFGS: 152 09:38:49 -6.746979 0.287955 BFGS: 153 09:38:49 -6.759962 0.290225 BFGS: 154 09:38:49 -6.773384 0.286944 BFGS: 155 09:38:49 -6.786621 0.279491 BFGS: 156 09:38:49 -6.799628 0.266102 BFGS: 157 09:38:49 -6.812068 0.252631 BFGS: 158 09:38:49 -6.824041 0.238569 BFGS: 159 09:38:49 -6.835564 0.223708 BFGS: 160 09:38:49 -6.846598 0.207919 BFGS: 161 09:38:49 -6.857058 0.191142 BFGS: 162 09:38:49 -6.866841 0.173369 BFGS: 163 09:38:50 -6.875830 0.154626 BFGS: 164 09:38:50 -6.884250 0.134858 BFGS: 165 09:38:50 -6.889493 0.122824 BFGS: 166 09:38:50 -6.895447 0.105901 BFGS: 167 09:38:50 -6.900860 0.085838 BFGS: 168 09:38:50 -6.905215 0.063588 BFGS: 169 09:38:50 -6.908268 0.039681 BFGS: 170 09:38:50 -6.909870 0.014341 BFGS: 171 09:38:50 -6.910093 0.001035 BFGS: 172 09:38:50 -6.910096 0.000678 BFGS: 173 09:38:50 -6.910100 0.000302 BFGS: 174 09:38:50 -6.910100 0.000204 BFGS: 175 09:38:50 -6.910100 0.000079 BFGS: 176 09:38:51 -6.910100 0.000056 BFGS: 177 09:38:51 -6.910100 0.000033 BFGS: 178 09:38:51 -6.910100 0.000009 BFGS: 179 09:38:51 -6.910100 0.000000 BFGS: 180 09:38:51 -6.910100 0.000000 BFGS: 181 09:38:51 -6.910100 0.000000 BFGS: 182 09:38:51 -6.910100 0.000000 BFGS: 183 09:38:51 -6.910100 0.000000 Minimization converged after 183 steps. Maximum force component: 4.060215670255118e-09 eV/Angstrom Maximum stress component: 2.2963948221900252e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[0.625 0.25 0.125] [0.375 0.25 0.375] [0.125 0.75 0.125] [0.875 0.75 0.375] [0.375 0.75 0.875] [0.625 0.75 0.625] [0.875 0.25 0.875] [0.125 0.25 0.625]] cellpar = Cell([[6.133553724921994, 2.6198290290890375e-17, -0.14009175075170174], [1.2359359131469442e-17, 4.338208562089878, -1.1291953417830013e-16], [-5.853370239050992, -2.3146529618708085e-16, 12.407199186660955]]) forces = [[-7.61262049e-10 6.70511298e-10 -4.06021567e-09] [ 7.61262049e-10 6.70511298e-10 4.06021567e-09] [-7.61262049e-10 6.70511298e-10 -4.06021567e-09] [ 7.61262049e-10 6.70511298e-10 4.06021567e-09] [ 7.61262049e-10 -6.70511298e-10 4.06021567e-09] [-7.61262049e-10 -6.70511298e-10 -4.06021567e-09] [ 7.61262049e-10 -6.70511298e-10 4.06021567e-09] [-7.61262049e-10 -6.70511298e-10 -4.06021567e-09]] stress = [-9.24773840e-11 -6.26217077e-11 -2.29639482e-10 -2.77794892e-28 -4.71777269e-11 1.17475972e-28] energy per atom = -0.8637624854393843 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC8_15_f, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.