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 15:49:56 66.797111 39.944202 BFGS: 1 15:49:57 61.999797 37.668010 BFGS: 2 15:49:57 58.460926 35.942917 BFGS: 3 15:49:57 55.147914 34.297048 BFGS: 4 15:49:57 51.886749 32.669026 BFGS: 5 15:49:57 48.626910 31.034932 BFGS: 6 15:49:57 45.547942 29.485298 BFGS: 7 15:49:57 42.722222 28.057305 BFGS: 8 15:49:57 40.123581 26.738623 BFGS: 9 15:49:57 37.729059 25.518524 BFGS: 10 15:49:57 35.518152 24.387489 BFGS: 11 15:49:57 33.472458 23.337017 BFGS: 12 15:49:57 31.575449 22.359489 BFGS: 13 15:49:57 29.812280 21.448054 BFGS: 14 15:49:58 28.169108 20.597230 BFGS: 15 15:49:58 26.635419 19.800083 BFGS: 16 15:49:58 25.199375 19.052148 BFGS: 17 15:49:58 23.851420 18.348864 BFGS: 18 15:49:58 22.583009 17.686102 BFGS: 19 15:49:58 21.386515 17.060135 BFGS: 20 15:49:58 20.254756 16.472425 BFGS: 21 15:49:58 19.184098 15.910392 BFGS: 22 15:49:58 18.166498 15.375917 BFGS: 23 15:49:58 17.197534 14.866672 BFGS: 24 15:49:58 16.273219 14.380562 BFGS: 25 15:49:58 15.389994 13.915708 BFGS: 26 15:49:58 14.544687 13.470430 BFGS: 27 15:49:59 13.734485 13.043231 BFGS: 28 15:49:59 12.956581 12.641314 BFGS: 29 15:49:59 12.208676 12.244462 BFGS: 30 15:49:59 11.489264 11.881634 BFGS: 31 15:49:59 10.795367 11.510917 BFGS: 32 15:49:59 10.126905 11.153942 BFGS: 33 15:49:59 9.482393 10.809343 BFGS: 34 15:49:59 8.860529 10.477028 BFGS: 35 15:49:59 8.259692 10.156116 BFGS: 36 15:49:59 7.679433 9.844160 BFGS: 37 15:49:59 7.118771 9.542098 BFGS: 38 15:49:59 6.576797 9.249431 BFGS: 39 15:49:59 6.052686 8.965712 BFGS: 40 15:49:59 5.545689 8.690539 BFGS: 41 15:49:59 5.055115 8.423551 BFGS: 42 15:50:00 4.580330 8.164419 BFGS: 43 15:50:00 4.120741 7.912846 BFGS: 44 15:50:00 3.675794 7.668558 BFGS: 45 15:50:00 3.244965 7.431305 BFGS: 46 15:50:00 2.827759 7.200857 BFGS: 47 15:50:00 2.423705 6.977000 BFGS: 48 15:50:00 2.032349 6.759535 BFGS: 49 15:50:00 1.653258 6.548277 BFGS: 50 15:50:00 1.286011 6.343049 BFGS: 51 15:50:00 0.930201 6.143687 BFGS: 52 15:50:00 0.585433 5.950033 BFGS: 53 15:50:00 0.251324 5.761937 BFGS: 54 15:50:00 -0.072501 5.579254 BFGS: 55 15:50:00 -0.386406 5.401844 BFGS: 56 15:50:01 -0.690743 5.229571 BFGS: 57 15:50:01 -0.985856 5.069654 BFGS: 58 15:50:01 -1.272080 4.935227 BFGS: 59 15:50:01 -1.549737 4.805591 BFGS: 60 15:50:01 -1.819139 4.680510 BFGS: 61 15:50:01 -2.080585 4.559733 BFGS: 62 15:50:01 -2.334364 4.442999 BFGS: 63 15:50:01 -2.580750 4.330037 BFGS: 64 15:50:01 -2.820005 4.220577 BFGS: 65 15:50:01 -3.052377 4.114343 BFGS: 66 15:50:01 -3.278101 4.011067 BFGS: 67 15:50:01 -3.497396 3.910486 BFGS: 68 15:50:01 -3.710471 3.812348 BFGS: 69 15:50:01 -3.917516 3.716412 BFGS: 70 15:50:01 -4.118713 3.622454 BFGS: 71 15:50:02 -4.314226 3.530265 BFGS: 72 15:50:02 -4.504210 3.439655 BFGS: 73 15:50:02 -4.688808 3.350455 BFGS: 74 15:50:02 -4.868149 3.262515 BFGS: 75 15:50:02 -5.042354 3.175704 BFGS: 76 15:50:02 -5.211536 3.089912 BFGS: 77 15:50:02 -5.375796 3.005049 BFGS: 78 15:50:02 -5.535230 2.921042 BFGS: 79 15:50:02 -5.689927 2.837837 BFGS: 80 15:50:02 -5.839969 2.755395 BFGS: 81 15:50:02 -5.985435 2.673691 BFGS: 82 15:50:02 -6.126397 2.592713 BFGS: 83 15:50:02 -6.262926 2.512462 BFGS: 84 15:50:02 -6.395089 2.432944 BFGS: 85 15:50:02 -6.522951 2.354179 BFGS: 86 15:50:03 -6.646577 2.276187 BFGS: 87 15:50:03 -6.766027 2.198996 BFGS: 88 15:50:03 -6.881364 2.122638 BFGS: 89 15:50:03 -6.992648 2.047144 BFGS: 90 15:50:03 -7.099940 1.972548 BFGS: 91 15:50:03 -7.203299 1.898883 BFGS: 92 15:50:03 -7.302787 1.826183 BFGS: 93 15:50:03 -7.398464 1.754476 BFGS: 94 15:50:03 -7.490391 1.683792 BFGS: 95 15:50:03 -7.578690 1.626890 BFGS: 96 15:50:03 -7.663751 1.555471 BFGS: 97 15:50:03 -7.745165 1.486123 BFGS: 98 15:50:03 -7.823002 1.418170 BFGS: 99 15:50:03 -7.897334 1.351588 BFGS: 100 15:50:03 -7.968231 1.286356 BFGS: 101 15:50:04 -8.035763 1.222449 BFGS: 102 15:50:04 -8.099998 1.159846 BFGS: 103 15:50:04 -8.161003 1.098525 BFGS: 104 15:50:04 -8.218844 1.038464 BFGS: 105 15:50:04 -8.273586 0.979643 BFGS: 106 15:50:04 -8.325292 0.922040 BFGS: 107 15:50:04 -8.374025 0.865636 BFGS: 108 15:50:04 -8.419847 0.810408 BFGS: 109 15:50:04 -8.462818 0.756339 BFGS: 110 15:50:04 -8.502998 0.709365 BFGS: 111 15:50:04 -8.540446 0.677200 BFGS: 112 15:50:04 -8.575219 0.645983 BFGS: 113 15:50:04 -8.607375 0.615674 BFGS: 114 15:50:04 -8.636971 0.586233 BFGS: 115 15:50:04 -8.664061 0.557615 BFGS: 116 15:50:05 -8.688702 0.529777 BFGS: 117 15:50:05 -8.710947 0.502671 BFGS: 118 15:50:05 -8.730851 0.476248 BFGS: 119 15:50:05 -8.748468 0.450453 BFGS: 120 15:50:05 -8.763853 0.425225 BFGS: 121 15:50:05 -8.777061 0.400492 BFGS: 122 15:50:05 -8.788148 0.376168 BFGS: 123 15:50:05 -8.797175 0.352143 BFGS: 124 15:50:05 -8.804211 0.328260 BFGS: 125 15:50:05 -8.809338 0.304274 BFGS: 126 15:50:05 -8.812683 0.279709 BFGS: 127 15:50:05 -8.814540 0.253256 BFGS: 128 15:50:05 -8.815484 0.242544 BFGS: 129 15:50:05 -8.819875 0.201114 BFGS: 130 15:50:06 -8.825758 0.155096 BFGS: 131 15:50:06 -8.832888 0.120551 BFGS: 132 15:50:06 -8.836127 0.158421 BFGS: 133 15:50:06 -8.838093 0.175622 BFGS: 134 15:50:06 -8.839332 0.177488 BFGS: 135 15:50:06 -8.840898 0.169596 BFGS: 136 15:50:06 -8.844633 0.149243 BFGS: 137 15:50:06 -8.850255 0.153500 BFGS: 138 15:50:06 -8.857275 0.143654 BFGS: 139 15:50:06 -8.862869 0.120456 BFGS: 140 15:50:06 -8.866504 0.083830 BFGS: 141 15:50:06 -8.867418 0.064510 BFGS: 142 15:50:06 -8.868165 0.054709 BFGS: 143 15:50:06 -8.869197 0.044179 BFGS: 144 15:50:06 -8.870527 0.027724 BFGS: 145 15:50:07 -8.871525 0.018946 BFGS: 146 15:50:07 -8.871866 0.017151 BFGS: 147 15:50:07 -8.871936 0.014350 BFGS: 148 15:50:07 -8.871972 0.013870 BFGS: 149 15:50:07 -8.872042 0.012903 BFGS: 150 15:50:07 -8.872112 0.008197 BFGS: 151 15:50:07 -8.872147 0.002391 BFGS: 152 15:50:07 -8.872153 0.000558 BFGS: 153 15:50:07 -8.872154 0.000065 BFGS: 154 15:50:07 -8.872154 0.000006 BFGS: 155 15:50:07 -8.872154 0.000001 BFGS: 156 15:50:07 -8.872154 0.000000 BFGS: 157 15:50:07 -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.