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_001 ==== 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 13:04:22 66.797111 39.944202 BFGS: 1 13:04:22 61.999797 37.668010 BFGS: 2 13:04:22 58.460926 35.942917 BFGS: 3 13:04:22 55.147914 34.297048 BFGS: 4 13:04:22 51.886749 32.669026 BFGS: 5 13:04:22 48.626910 31.034932 BFGS: 6 13:04:22 45.547942 29.485298 BFGS: 7 13:04:22 42.722222 28.057305 BFGS: 8 13:04:22 40.123581 26.738623 BFGS: 9 13:04:23 37.729059 25.518524 BFGS: 10 13:04:23 35.518152 24.387489 BFGS: 11 13:04:23 33.472458 23.337017 BFGS: 12 13:04:23 31.575449 22.359489 BFGS: 13 13:04:23 29.812280 21.448054 BFGS: 14 13:04:23 28.169108 20.597230 BFGS: 15 13:04:23 26.635419 19.800083 BFGS: 16 13:04:23 25.199375 19.052148 BFGS: 17 13:04:23 23.851420 18.348864 BFGS: 18 13:04:23 22.583009 17.686102 BFGS: 19 13:04:23 21.386515 17.060135 BFGS: 20 13:04:23 20.254756 16.472425 BFGS: 21 13:04:23 19.184098 15.910392 BFGS: 22 13:04:24 18.166498 15.375917 BFGS: 23 13:04:24 17.197534 14.866672 BFGS: 24 13:04:24 16.273219 14.380562 BFGS: 25 13:04:24 15.389994 13.915708 BFGS: 26 13:04:24 14.544687 13.470430 BFGS: 27 13:04:24 13.734485 13.043231 BFGS: 28 13:04:24 12.956581 12.641314 BFGS: 29 13:04:24 12.208676 12.244462 BFGS: 30 13:04:24 11.489264 11.881634 BFGS: 31 13:04:24 10.795367 11.510917 BFGS: 32 13:04:24 10.126905 11.153942 BFGS: 33 13:04:24 9.482393 10.809343 BFGS: 34 13:04:24 8.860529 10.477028 BFGS: 35 13:04:25 8.259692 10.156116 BFGS: 36 13:04:25 7.679433 9.844160 BFGS: 37 13:04:25 7.118771 9.542098 BFGS: 38 13:04:25 6.576797 9.249431 BFGS: 39 13:04:25 6.052686 8.965712 BFGS: 40 13:04:25 5.545689 8.690539 BFGS: 41 13:04:25 5.055115 8.423551 BFGS: 42 13:04:25 4.580330 8.164419 BFGS: 43 13:04:25 4.120741 7.912846 BFGS: 44 13:04:25 3.675794 7.668558 BFGS: 45 13:04:25 3.244965 7.431305 BFGS: 46 13:04:25 2.827759 7.200857 BFGS: 47 13:04:25 2.423705 6.977000 BFGS: 48 13:04:26 2.032349 6.759535 BFGS: 49 13:04:26 1.653258 6.548277 BFGS: 50 13:04:26 1.286011 6.343049 BFGS: 51 13:04:26 0.930201 6.143687 BFGS: 52 13:04:26 0.585433 5.950033 BFGS: 53 13:04:26 0.251324 5.761937 BFGS: 54 13:04:26 -0.072501 5.579254 BFGS: 55 13:04:26 -0.386406 5.401844 BFGS: 56 13:04:26 -0.690743 5.229571 BFGS: 57 13:04:26 -0.985856 5.069654 BFGS: 58 13:04:26 -1.272080 4.935227 BFGS: 59 13:04:26 -1.549737 4.805591 BFGS: 60 13:04:26 -1.819139 4.680510 BFGS: 61 13:04:27 -2.080585 4.559733 BFGS: 62 13:04:27 -2.334364 4.442999 BFGS: 63 13:04:27 -2.580750 4.330037 BFGS: 64 13:04:27 -2.820005 4.220577 BFGS: 65 13:04:27 -3.052377 4.114343 BFGS: 66 13:04:27 -3.278101 4.011067 BFGS: 67 13:04:27 -3.497396 3.910486 BFGS: 68 13:04:27 -3.710471 3.812348 BFGS: 69 13:04:27 -3.917516 3.716412 BFGS: 70 13:04:27 -4.118713 3.622454 BFGS: 71 13:04:27 -4.314226 3.530265 BFGS: 72 13:04:27 -4.504210 3.439655 BFGS: 73 13:04:28 -4.688808 3.350455 BFGS: 74 13:04:28 -4.868149 3.262515 BFGS: 75 13:04:28 -5.042354 3.175704 BFGS: 76 13:04:28 -5.211536 3.089912 BFGS: 77 13:04:28 -5.375796 3.005049 BFGS: 78 13:04:28 -5.535230 2.921042 BFGS: 79 13:04:28 -5.689927 2.837837 BFGS: 80 13:04:28 -5.839969 2.755395 BFGS: 81 13:04:28 -5.985435 2.673691 BFGS: 82 13:04:28 -6.126397 2.592713 BFGS: 83 13:04:28 -6.262926 2.512462 BFGS: 84 13:04:28 -6.395089 2.432944 BFGS: 85 13:04:28 -6.522951 2.354179 BFGS: 86 13:04:29 -6.646577 2.276187 BFGS: 87 13:04:29 -6.766027 2.198996 BFGS: 88 13:04:29 -6.881364 2.122638 BFGS: 89 13:04:29 -6.992648 2.047144 BFGS: 90 13:04:29 -7.099940 1.972548 BFGS: 91 13:04:29 -7.203299 1.898883 BFGS: 92 13:04:29 -7.302787 1.826183 BFGS: 93 13:04:29 -7.398464 1.754476 BFGS: 94 13:04:29 -7.490391 1.683792 BFGS: 95 13:04:29 -7.578690 1.626890 BFGS: 96 13:04:29 -7.663751 1.555471 BFGS: 97 13:04:29 -7.745165 1.486123 BFGS: 98 13:04:29 -7.823002 1.418170 BFGS: 99 13:04:30 -7.897334 1.351588 BFGS: 100 13:04:30 -7.968231 1.286356 BFGS: 101 13:04:30 -8.035763 1.222449 BFGS: 102 13:04:30 -8.099998 1.159846 BFGS: 103 13:04:30 -8.161003 1.098525 BFGS: 104 13:04:30 -8.218844 1.038464 BFGS: 105 13:04:30 -8.273586 0.979643 BFGS: 106 13:04:30 -8.325292 0.922040 BFGS: 107 13:04:30 -8.374025 0.865636 BFGS: 108 13:04:30 -8.419847 0.810408 BFGS: 109 13:04:30 -8.462818 0.756339 BFGS: 110 13:04:30 -8.502998 0.709365 BFGS: 111 13:04:30 -8.540446 0.677200 BFGS: 112 13:04:30 -8.575219 0.645983 BFGS: 113 13:04:31 -8.607375 0.615674 BFGS: 114 13:04:31 -8.636971 0.586233 BFGS: 115 13:04:31 -8.664061 0.557615 BFGS: 116 13:04:31 -8.688702 0.529777 BFGS: 117 13:04:31 -8.710947 0.502671 BFGS: 118 13:04:31 -8.730851 0.476248 BFGS: 119 13:04:31 -8.748468 0.450453 BFGS: 120 13:04:31 -8.763853 0.425225 BFGS: 121 13:04:31 -8.777061 0.400492 BFGS: 122 13:04:31 -8.788148 0.376168 BFGS: 123 13:04:31 -8.797175 0.352143 BFGS: 124 13:04:31 -8.804211 0.328260 BFGS: 125 13:04:31 -8.809338 0.304274 BFGS: 126 13:04:31 -8.812683 0.279709 BFGS: 127 13:04:31 -8.814540 0.253256 BFGS: 128 13:04:32 -8.815484 0.242544 BFGS: 129 13:04:32 -8.819875 0.201114 BFGS: 130 13:04:32 -8.825758 0.155096 BFGS: 131 13:04:32 -8.832888 0.120551 BFGS: 132 13:04:32 -8.836127 0.158421 BFGS: 133 13:04:32 -8.838093 0.175622 BFGS: 134 13:04:32 -8.839332 0.177488 BFGS: 135 13:04:32 -8.840898 0.169596 BFGS: 136 13:04:32 -8.844633 0.149243 BFGS: 137 13:04:32 -8.850255 0.153500 BFGS: 138 13:04:32 -8.857275 0.143654 BFGS: 139 13:04:32 -8.862869 0.120456 BFGS: 140 13:04:32 -8.866504 0.083830 BFGS: 141 13:04:32 -8.867418 0.064510 BFGS: 142 13:04:33 -8.868165 0.054709 BFGS: 143 13:04:33 -8.869197 0.044179 BFGS: 144 13:04:33 -8.870527 0.027724 BFGS: 145 13:04:33 -8.871525 0.018946 BFGS: 146 13:04:33 -8.871866 0.017151 BFGS: 147 13:04:33 -8.871936 0.014350 BFGS: 148 13:04:33 -8.871972 0.013870 BFGS: 149 13:04:33 -8.872042 0.012903 BFGS: 150 13:04:33 -8.872112 0.008197 BFGS: 151 13:04:33 -8.872147 0.002391 BFGS: 152 13:04:33 -8.872153 0.000558 BFGS: 153 13:04:33 -8.872154 0.000065 BFGS: 154 13:04:33 -8.872154 0.000006 BFGS: 155 13:04:33 -8.872154 0.000001 BFGS: 156 13:04:33 -8.872154 0.000000 BFGS: 157 13:04:34 -8.872154 0.000000 Minimization converged after 157 steps. Maximum force component: 3.537300109074382e-09 eV/Angstrom Maximum stress component: 9.297410941582946e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[0.00000000e+00 7.50000000e-01 8.75000000e-01] [0.00000000e+00 7.50000000e-01 3.75000000e-01] [1.09569418e-33 2.50000000e-01 6.25000000e-01] [2.11563793e-33 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01]] cellpar = Cell([[8.077586973896544, 4.5007647470277663e-35, 0.0], [1.5109231792012116e-35, 8.077586973279402, 0.0], [0.0, 0.0, 11.423433061214292]]) forces = [[-9.95639464e-32 4.54569236e-10 3.53730011e-09] [-8.50277686e-46 -4.54569236e-10 3.53730011e-09] [ 9.95639464e-32 4.54569236e-10 -3.53730011e-09] [ 1.49345920e-31 -4.54569236e-10 -3.53730011e-09] [ 9.95639464e-32 4.54569236e-10 3.53730011e-09] [-8.50277686e-46 -4.54569236e-10 3.53730011e-09] [-9.95639464e-32 4.54569236e-10 -3.53730011e-09] [-1.49345920e-31 -4.54569236e-10 -3.53730011e-09]] stress = [-8.06737719e-11 -9.29741094e-11 -3.87307561e-11 0.00000000e+00 0.00000000e+00 5.90346776e-36] energy per atom = -1.1090191928296746 =============================================== 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.