element(s): ['I'] 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: ['8.7981', '0.52454507', '1.1146611', '0.83997972', '0.87794028'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['I'] representative atom coordinates = [[0. 0.83997972 0.87794028]] spacegroup = 64 cell = [[8.7981, 0, 0], [0, 4.615, 0], [0, 0, 9.8069]] ========================================= Step Time Energy fmax BFGS: 0 09:41:18 66.797111 39.944202 BFGS: 1 09:41:18 61.999797 37.668010 BFGS: 2 09:41:18 58.460926 35.942917 BFGS: 3 09:41:18 55.147914 34.297048 BFGS: 4 09:41:18 51.886749 32.669026 BFGS: 5 09:41:18 48.626910 31.034932 BFGS: 6 09:41:18 45.547942 29.485298 BFGS: 7 09:41:19 42.722222 28.057305 BFGS: 8 09:41:19 40.123581 26.738623 BFGS: 9 09:41:19 37.729059 25.518524 BFGS: 10 09:41:19 35.518152 24.387489 BFGS: 11 09:41:19 33.472458 23.337017 BFGS: 12 09:41:19 31.575449 22.359489 BFGS: 13 09:41:19 29.812280 21.448054 BFGS: 14 09:41:19 28.169108 20.597230 BFGS: 15 09:41:19 26.635419 19.800083 BFGS: 16 09:41:19 25.199375 19.052148 BFGS: 17 09:41:19 23.851420 18.348864 BFGS: 18 09:41:19 22.583009 17.686102 BFGS: 19 09:41:20 21.386515 17.060135 BFGS: 20 09:41:20 20.254756 16.472425 BFGS: 21 09:41:20 19.184098 15.910392 BFGS: 22 09:41:20 18.166498 15.375917 BFGS: 23 09:41:20 17.197534 14.866672 BFGS: 24 09:41:20 16.273219 14.380562 BFGS: 25 09:41:20 15.389994 13.915708 BFGS: 26 09:41:20 14.544687 13.470430 BFGS: 27 09:41:21 13.734485 13.043231 BFGS: 28 09:41:21 12.956581 12.641314 BFGS: 29 09:41:21 12.208676 12.244462 BFGS: 30 09:41:21 11.489264 11.881634 BFGS: 31 09:41:21 10.795367 11.510917 BFGS: 32 09:41:21 10.126905 11.153942 BFGS: 33 09:41:21 9.482393 10.809343 BFGS: 34 09:41:21 8.860529 10.477028 BFGS: 35 09:41:22 8.259692 10.156116 BFGS: 36 09:41:22 7.679433 9.844160 BFGS: 37 09:41:22 7.118771 9.542098 BFGS: 38 09:41:22 6.576797 9.249431 BFGS: 39 09:41:22 6.052686 8.965712 BFGS: 40 09:41:22 5.545689 8.690539 BFGS: 41 09:41:22 5.055115 8.423551 BFGS: 42 09:41:22 4.580330 8.164419 BFGS: 43 09:41:22 4.120741 7.912846 BFGS: 44 09:41:22 3.675794 7.668558 BFGS: 45 09:41:22 3.244965 7.431305 BFGS: 46 09:41:22 2.827759 7.200857 BFGS: 47 09:41:23 2.423705 6.977000 BFGS: 48 09:41:23 2.032349 6.759535 BFGS: 49 09:41:23 1.653258 6.548277 BFGS: 50 09:41:23 1.286011 6.343049 BFGS: 51 09:41:23 0.930201 6.143687 BFGS: 52 09:41:23 0.585433 5.950033 BFGS: 53 09:41:23 0.251324 5.761937 BFGS: 54 09:41:23 -0.072501 5.579254 BFGS: 55 09:41:23 -0.386406 5.401844 BFGS: 56 09:41:24 -0.690743 5.229571 BFGS: 57 09:41:24 -0.985856 5.069654 BFGS: 58 09:41:24 -1.272080 4.935227 BFGS: 59 09:41:24 -1.549737 4.805591 BFGS: 60 09:41:24 -1.819139 4.680510 BFGS: 61 09:41:24 -2.080585 4.559733 BFGS: 62 09:41:24 -2.334364 4.442999 BFGS: 63 09:41:24 -2.580750 4.330037 BFGS: 64 09:41:24 -2.820005 4.220577 BFGS: 65 09:41:24 -3.052377 4.114343 BFGS: 66 09:41:24 -3.278101 4.011067 BFGS: 67 09:41:24 -3.497396 3.910486 BFGS: 68 09:41:24 -3.710471 3.812348 BFGS: 69 09:41:25 -3.917516 3.716412 BFGS: 70 09:41:25 -4.118713 3.622454 BFGS: 71 09:41:25 -4.314226 3.530265 BFGS: 72 09:41:25 -4.504210 3.439655 BFGS: 73 09:41:25 -4.688808 3.350455 BFGS: 74 09:41:25 -4.868149 3.262515 BFGS: 75 09:41:25 -5.042354 3.175704 BFGS: 76 09:41:25 -5.211536 3.089912 BFGS: 77 09:41:25 -5.375796 3.005049 BFGS: 78 09:41:25 -5.535230 2.921042 BFGS: 79 09:41:25 -5.689927 2.837837 BFGS: 80 09:41:25 -5.839969 2.755395 BFGS: 81 09:41:25 -5.985435 2.673691 BFGS: 82 09:41:25 -6.126397 2.592713 BFGS: 83 09:41:26 -6.262926 2.512462 BFGS: 84 09:41:26 -6.395089 2.432944 BFGS: 85 09:41:26 -6.522951 2.354179 BFGS: 86 09:41:26 -6.646577 2.276187 BFGS: 87 09:41:26 -6.766027 2.198996 BFGS: 88 09:41:26 -6.881364 2.122638 BFGS: 89 09:41:26 -6.992648 2.047144 BFGS: 90 09:41:26 -7.099940 1.972548 BFGS: 91 09:41:26 -7.203299 1.898883 BFGS: 92 09:41:26 -7.302787 1.826183 BFGS: 93 09:41:26 -7.398464 1.754476 BFGS: 94 09:41:27 -7.490391 1.683792 BFGS: 95 09:41:27 -7.578690 1.626890 BFGS: 96 09:41:27 -7.663751 1.555471 BFGS: 97 09:41:27 -7.745165 1.486123 BFGS: 98 09:41:27 -7.823002 1.418170 BFGS: 99 09:41:27 -7.897334 1.351588 BFGS: 100 09:41:27 -7.968231 1.286356 BFGS: 101 09:41:27 -8.035763 1.222449 BFGS: 102 09:41:27 -8.099998 1.159846 BFGS: 103 09:41:27 -8.161003 1.098525 BFGS: 104 09:41:27 -8.218844 1.038464 BFGS: 105 09:41:27 -8.273586 0.979643 BFGS: 106 09:41:28 -8.325292 0.922040 BFGS: 107 09:41:28 -8.374025 0.865636 BFGS: 108 09:41:28 -8.419847 0.810408 BFGS: 109 09:41:28 -8.462818 0.756339 BFGS: 110 09:41:28 -8.502998 0.709365 BFGS: 111 09:41:28 -8.540446 0.677200 BFGS: 112 09:41:28 -8.575219 0.645983 BFGS: 113 09:41:28 -8.607375 0.615674 BFGS: 114 09:41:28 -8.636971 0.586233 BFGS: 115 09:41:28 -8.664061 0.557615 BFGS: 116 09:41:29 -8.688702 0.529777 BFGS: 117 09:41:29 -8.710947 0.502671 BFGS: 118 09:41:29 -8.730851 0.476248 BFGS: 119 09:41:29 -8.748468 0.450453 BFGS: 120 09:41:29 -8.763853 0.425225 BFGS: 121 09:41:29 -8.777061 0.400492 BFGS: 122 09:41:29 -8.788148 0.376168 BFGS: 123 09:41:30 -8.797175 0.352143 BFGS: 124 09:41:30 -8.804211 0.328260 BFGS: 125 09:41:30 -8.809338 0.304274 BFGS: 126 09:41:30 -8.812683 0.279709 BFGS: 127 09:41:30 -8.814540 0.253256 BFGS: 128 09:41:30 -8.815484 0.242544 BFGS: 129 09:41:31 -8.819875 0.201114 BFGS: 130 09:41:31 -8.825758 0.155096 BFGS: 131 09:41:31 -8.832888 0.120551 BFGS: 132 09:41:31 -8.836127 0.158421 BFGS: 133 09:41:31 -8.838093 0.175622 BFGS: 134 09:41:31 -8.839332 0.177488 BFGS: 135 09:41:31 -8.840898 0.169596 BFGS: 136 09:41:32 -8.844633 0.149243 BFGS: 137 09:41:32 -8.850255 0.153500 BFGS: 138 09:41:32 -8.857275 0.143654 BFGS: 139 09:41:33 -8.862869 0.120456 BFGS: 140 09:41:33 -8.866504 0.083830 BFGS: 141 09:41:33 -8.867418 0.064510 BFGS: 142 09:41:33 -8.868165 0.054709 BFGS: 143 09:41:33 -8.869197 0.044179 BFGS: 144 09:41:33 -8.870527 0.027724 BFGS: 145 09:41:33 -8.871525 0.018946 BFGS: 146 09:41:33 -8.871866 0.017151 BFGS: 147 09:41:34 -8.871936 0.014350 BFGS: 148 09:41:34 -8.871972 0.013870 BFGS: 149 09:41:34 -8.872042 0.012903 BFGS: 150 09:41:34 -8.872112 0.008197 BFGS: 151 09:41:34 -8.872147 0.002391 BFGS: 152 09:41:34 -8.872153 0.000558 BFGS: 153 09:41:34 -8.872154 0.000065 BFGS: 154 09:41:34 -8.872154 0.000006 BFGS: 155 09:41:34 -8.872154 0.000001 BFGS: 156 09:41:34 -8.872154 0.000000 BFGS: 157 09:41:34 -8.872154 0.000000 Minimization converged after 157 steps. Maximum force component: 3.5372971149416633e-09 eV/Angstrom Maximum stress component: 9.297409303096118e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[0. 0.75 0.875] [0. 0.75 0.375] [0. 0.25 0.625] [0. 0.25 0.125] [0.5 0.25 0.875] [0.5 0.25 0.375] [0.5 0.75 0.625] [0.5 0.75 0.125]] cellpar = Cell([[8.077586973896544, 7.615731123230462e-35, 0.0], [1.6696539586710765e-35, 8.077586973279402, 0.0], [0.0, 0.0, 11.423433061214293]]) forces = [[ 9.39605662e-46 4.54570027e-10 3.53729711e-09] [-9.39605662e-46 -4.54570027e-10 3.53729711e-09] [ 9.39605662e-46 4.54570027e-10 -3.53729711e-09] [-9.39605662e-46 -4.54570027e-10 -3.53729711e-09] [ 9.39605662e-46 4.54570027e-10 3.53729711e-09] [-9.39605662e-46 -4.54570027e-10 3.53729711e-09] [ 9.39605662e-46 4.54570027e-10 -3.53729711e-09] [-9.39605662e-46 -4.54570027e-10 -3.53729711e-09]] stress = [-8.06737562e-11 -9.29740930e-11 -3.87307303e-11 0.00000000e+00 0.00000000e+00 2.95173388e-36] energy per atom = -1.109019192829674 =============================================== 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_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.