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 16:42:00 66.797111 39.9442 BFGS: 1 16:42:00 61.999797 37.6680 BFGS: 2 16:42:00 58.460926 35.9429 BFGS: 3 16:42:00 55.147914 34.2970 BFGS: 4 16:42:00 51.886749 32.6690 BFGS: 5 16:42:00 48.626910 31.0349 BFGS: 6 16:42:01 45.547942 29.4853 BFGS: 7 16:42:01 42.722222 28.0573 BFGS: 8 16:42:01 40.123581 26.7386 BFGS: 9 16:42:01 37.729059 25.5185 BFGS: 10 16:42:01 35.518152 24.3875 BFGS: 11 16:42:01 33.472458 23.3370 BFGS: 12 16:42:01 31.575449 22.3595 BFGS: 13 16:42:01 29.812280 21.4481 BFGS: 14 16:42:01 28.169108 20.5972 BFGS: 15 16:42:01 26.635419 19.8001 BFGS: 16 16:42:01 25.199375 19.0521 BFGS: 17 16:42:01 23.851420 18.3489 BFGS: 18 16:42:01 22.583009 17.6861 BFGS: 19 16:42:01 21.386515 17.0601 BFGS: 20 16:42:02 20.254756 16.4724 BFGS: 21 16:42:02 19.184098 15.9104 BFGS: 22 16:42:02 18.166498 15.3759 BFGS: 23 16:42:02 17.197534 14.8667 BFGS: 24 16:42:02 16.273219 14.3806 BFGS: 25 16:42:02 15.389994 13.9157 BFGS: 26 16:42:02 14.544687 13.4704 BFGS: 27 16:42:02 13.734485 13.0432 BFGS: 28 16:42:02 12.956581 12.6413 BFGS: 29 16:42:02 12.208676 12.2445 BFGS: 30 16:42:02 11.489264 11.8816 BFGS: 31 16:42:02 10.795367 11.5109 BFGS: 32 16:42:02 10.126905 11.1539 BFGS: 33 16:42:02 9.482393 10.8093 BFGS: 34 16:42:02 8.860529 10.4770 BFGS: 35 16:42:03 8.259692 10.1561 BFGS: 36 16:42:03 7.679433 9.8442 BFGS: 37 16:42:03 7.118771 9.5421 BFGS: 38 16:42:03 6.576797 9.2494 BFGS: 39 16:42:03 6.052686 8.9657 BFGS: 40 16:42:03 5.545689 8.6905 BFGS: 41 16:42:03 5.055115 8.4236 BFGS: 42 16:42:03 4.580330 8.1644 BFGS: 43 16:42:03 4.120741 7.9128 BFGS: 44 16:42:03 3.675794 7.6686 BFGS: 45 16:42:03 3.244965 7.4313 BFGS: 46 16:42:03 2.827759 7.2009 BFGS: 47 16:42:03 2.423705 6.9770 BFGS: 48 16:42:03 2.032349 6.7595 BFGS: 49 16:42:03 1.653258 6.5483 BFGS: 50 16:42:04 1.286011 6.3430 BFGS: 51 16:42:04 0.930201 6.1437 BFGS: 52 16:42:04 0.585433 5.9500 BFGS: 53 16:42:04 0.251324 5.7619 BFGS: 54 16:42:04 -0.072501 5.5793 BFGS: 55 16:42:04 -0.386406 5.4018 BFGS: 56 16:42:04 -0.690743 5.2296 BFGS: 57 16:42:04 -0.985856 5.0697 BFGS: 58 16:42:04 -1.272080 4.9352 BFGS: 59 16:42:04 -1.549737 4.8056 BFGS: 60 16:42:04 -1.819139 4.6805 BFGS: 61 16:42:04 -2.080585 4.5597 BFGS: 62 16:42:04 -2.334364 4.4430 BFGS: 63 16:42:04 -2.580750 4.3300 BFGS: 64 16:42:04 -2.820005 4.2206 BFGS: 65 16:42:05 -3.052377 4.1143 BFGS: 66 16:42:05 -3.278101 4.0111 BFGS: 67 16:42:05 -3.497396 3.9105 BFGS: 68 16:42:05 -3.710471 3.8123 BFGS: 69 16:42:05 -3.917516 3.7164 BFGS: 70 16:42:05 -4.118713 3.6225 BFGS: 71 16:42:05 -4.314226 3.5303 BFGS: 72 16:42:05 -4.504210 3.4397 BFGS: 73 16:42:05 -4.688808 3.3505 BFGS: 74 16:42:05 -4.868149 3.2625 BFGS: 75 16:42:05 -5.042354 3.1757 BFGS: 76 16:42:05 -5.211536 3.0899 BFGS: 77 16:42:05 -5.375796 3.0050 BFGS: 78 16:42:05 -5.535230 2.9210 BFGS: 79 16:42:05 -5.689927 2.8378 BFGS: 80 16:42:06 -5.839969 2.7554 BFGS: 81 16:42:06 -5.985435 2.6737 BFGS: 82 16:42:06 -6.126397 2.5927 BFGS: 83 16:42:06 -6.262926 2.5125 BFGS: 84 16:42:06 -6.395089 2.4329 BFGS: 85 16:42:06 -6.522951 2.3542 BFGS: 86 16:42:06 -6.646577 2.2762 BFGS: 87 16:42:06 -6.766027 2.1990 BFGS: 88 16:42:06 -6.881364 2.1226 BFGS: 89 16:42:06 -6.992648 2.0471 BFGS: 90 16:42:06 -7.099940 1.9725 BFGS: 91 16:42:06 -7.203299 1.8989 BFGS: 92 16:42:06 -7.302787 1.8262 BFGS: 93 16:42:06 -7.398464 1.7545 BFGS: 94 16:42:07 -7.490391 1.6838 BFGS: 95 16:42:07 -7.578690 1.6269 BFGS: 96 16:42:07 -7.663751 1.5555 BFGS: 97 16:42:07 -7.745165 1.4861 BFGS: 98 16:42:07 -7.823002 1.4182 BFGS: 99 16:42:07 -7.897334 1.3516 BFGS: 100 16:42:07 -7.968231 1.2864 BFGS: 101 16:42:07 -8.035763 1.2224 BFGS: 102 16:42:07 -8.099998 1.1598 BFGS: 103 16:42:07 -8.161003 1.0985 BFGS: 104 16:42:07 -8.218844 1.0385 BFGS: 105 16:42:07 -8.273586 0.9796 BFGS: 106 16:42:07 -8.325292 0.9220 BFGS: 107 16:42:07 -8.374025 0.8656 BFGS: 108 16:42:07 -8.419847 0.8104 BFGS: 109 16:42:07 -8.462818 0.7563 BFGS: 110 16:42:08 -8.502998 0.7094 BFGS: 111 16:42:08 -8.540446 0.6772 BFGS: 112 16:42:08 -8.575219 0.6460 BFGS: 113 16:42:08 -8.607375 0.6157 BFGS: 114 16:42:08 -8.636971 0.5862 BFGS: 115 16:42:08 -8.664061 0.5576 BFGS: 116 16:42:08 -8.688702 0.5298 BFGS: 117 16:42:08 -8.710947 0.5027 BFGS: 118 16:42:08 -8.730851 0.4762 BFGS: 119 16:42:08 -8.748468 0.4505 BFGS: 120 16:42:08 -8.763853 0.4252 BFGS: 121 16:42:08 -8.777061 0.4005 BFGS: 122 16:42:08 -8.788148 0.3762 BFGS: 123 16:42:08 -8.797175 0.3521 BFGS: 124 16:42:09 -8.804211 0.3283 BFGS: 125 16:42:09 -8.809338 0.3043 BFGS: 126 16:42:09 -8.812683 0.2797 BFGS: 127 16:42:09 -8.814540 0.2533 BFGS: 128 16:42:09 -8.815484 0.2425 BFGS: 129 16:42:09 -8.819875 0.2011 BFGS: 130 16:42:09 -8.825758 0.1551 BFGS: 131 16:42:09 -8.832888 0.1206 BFGS: 132 16:42:09 -8.836127 0.1584 BFGS: 133 16:42:09 -8.838093 0.1756 BFGS: 134 16:42:09 -8.839332 0.1775 BFGS: 135 16:42:09 -8.840898 0.1696 BFGS: 136 16:42:09 -8.844633 0.1492 BFGS: 137 16:42:09 -8.850255 0.1535 BFGS: 138 16:42:09 -8.857275 0.1437 BFGS: 139 16:42:10 -8.862869 0.1205 BFGS: 140 16:42:10 -8.866504 0.0838 BFGS: 141 16:42:10 -8.867418 0.0645 BFGS: 142 16:42:10 -8.868165 0.0547 BFGS: 143 16:42:10 -8.869197 0.0442 BFGS: 144 16:42:10 -8.870527 0.0277 BFGS: 145 16:42:10 -8.871525 0.0189 BFGS: 146 16:42:10 -8.871866 0.0172 BFGS: 147 16:42:10 -8.871936 0.0144 BFGS: 148 16:42:10 -8.871972 0.0139 BFGS: 149 16:42:10 -8.872042 0.0129 BFGS: 150 16:42:10 -8.872112 0.0082 BFGS: 151 16:42:10 -8.872147 0.0024 BFGS: 152 16:42:10 -8.872153 0.0006 BFGS: 153 16:42:10 -8.872154 0.0001 BFGS: 154 16:42:11 -8.872154 0.0000 BFGS: 155 16:42:11 -8.872154 0.0000 BFGS: 156 16:42:11 -8.872154 0.0000 BFGS: 157 16:42:11 -8.872154 0.0000 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.