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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 15:50:09 -19.711358 4.129245 BFGS: 1 15:50:09 -20.279585 4.325056 BFGS: 2 15:50:09 -20.865885 4.511108 BFGS: 3 15:50:09 -21.470720 4.693262 BFGS: 4 15:50:09 -22.094106 4.878432 BFGS: 5 15:50:09 -22.735544 5.062074 BFGS: 6 15:50:09 -23.392287 5.227419 BFGS: 7 15:50:09 -24.062635 5.381748 BFGS: 8 15:50:09 -24.742460 5.521361 BFGS: 9 15:50:09 -25.427920 5.642098 BFGS: 10 15:50:09 -26.114912 5.757100 BFGS: 11 15:50:09 -26.797830 5.828150 BFGS: 12 15:50:09 -27.471096 5.868907 BFGS: 13 15:50:09 -28.136225 5.876102 BFGS: 14 15:50:09 -28.789727 5.845552 BFGS: 15 15:50:09 -29.428864 5.777225 BFGS: 16 15:50:09 -30.051110 5.660561 BFGS: 17 15:50:09 -30.653079 5.497300 BFGS: 18 15:50:09 -31.233467 5.299604 BFGS: 19 15:50:09 -31.792177 5.044528 BFGS: 20 15:50:09 -32.331571 4.740423 BFGS: 21 15:50:09 -32.851482 4.403559 BFGS: 22 15:50:09 -33.354688 4.016804 BFGS: 23 15:50:09 -33.844769 4.047084 BFGS: 24 15:50:09 -34.326820 4.213054 BFGS: 25 15:50:09 -34.806611 4.400238 BFGS: 26 15:50:09 -35.290381 4.597238 BFGS: 27 15:50:09 -35.777718 4.809358 BFGS: 28 15:50:09 -36.253989 5.053973 BFGS: 29 15:50:09 -36.724618 5.281662 BFGS: 30 15:50:09 -37.193174 5.524034 BFGS: 31 15:50:09 -37.660988 5.769216 BFGS: 32 15:50:09 -38.128950 6.023977 BFGS: 33 15:50:09 -38.597235 6.301309 BFGS: 34 15:50:09 -39.064796 6.578942 BFGS: 35 15:50:09 -39.530806 6.881410 BFGS: 36 15:50:09 -39.992965 7.389081 BFGS: 37 15:50:09 -40.449361 8.227142 BFGS: 38 15:50:09 -40.898346 9.089038 BFGS: 39 15:50:09 -41.338418 9.973107 BFGS: 40 15:50:09 -41.768483 10.877523 BFGS: 41 15:50:09 -42.188002 11.800614 BFGS: 42 15:50:09 -42.597050 12.741233 BFGS: 43 15:50:09 -42.996798 13.675813 BFGS: 44 15:50:09 -43.388951 14.654119 BFGS: 45 15:50:09 -43.773382 15.654024 BFGS: 46 15:50:09 -44.152160 16.675335 BFGS: 47 15:50:09 -44.526577 17.730397 BFGS: 48 15:50:09 -44.897381 18.815315 BFGS: 49 15:50:09 -45.265571 19.935297 BFGS: 50 15:50:10 -45.632348 21.064763 BFGS: 51 15:50:10 -45.997373 22.267659 BFGS: 52 15:50:10 -46.361005 23.515287 BFGS: 53 15:50:10 -46.724306 24.810434 BFGS: 54 15:50:10 -47.086490 26.081150 BFGS: 55 15:50:10 -47.473402 27.409995 BFGS: 56 15:50:10 -47.892040 28.559955 BFGS: 57 15:50:10 -48.399105 30.083603 BFGS: 58 15:50:10 -48.905250 31.608952 BFGS: 59 15:50:10 -49.344941 33.573783 BFGS: 60 15:50:10 -50.065990 34.307898 BFGS: 61 15:50:10 -50.798771 34.945339 BFGS: 62 15:50:10 -51.605896 36.207272 BFGS: 63 15:50:10 -52.366173 37.874975 BFGS: 64 15:50:10 -53.400522 38.462678 BFGS: 65 15:50:10 -54.491189 39.204829 BFGS: 66 15:50:10 -55.680861 39.772036 BFGS: 67 15:50:10 -56.937363 40.329191 BFGS: 68 15:50:10 -58.271325 40.797965 BFGS: 69 15:50:10 -59.670278 41.223679 BFGS: 70 15:50:10 -61.132292 41.582726 BFGS: 71 15:50:10 -62.648142 41.890633 BFGS: 72 15:50:10 -64.212614 42.141038 BFGS: 73 15:50:10 -65.817884 42.340484 BFGS: 74 15:50:10 -67.458607 42.490426 BFGS: 75 15:50:10 -69.127162 42.585864 BFGS: 76 15:50:10 -70.813318 42.634479 BFGS: 77 15:50:10 -72.518989 42.605420 BFGS: 78 15:50:10 -74.232608 42.509713 BFGS: 79 15:50:10 -75.974945 42.265612 BFGS: 80 15:50:10 -77.744531 41.840989 BFGS: 81 15:50:10 -79.548781 41.137882 BFGS: 82 15:50:10 -81.374323 40.079814 BFGS: 83 15:50:10 -83.145685 38.566289 BFGS: 84 15:50:10 -84.550680 36.836711 BFGS: 85 15:50:10 -85.658225 34.918968 BFGS: 86 15:50:10 -86.562097 32.874429 BFGS: 87 15:50:10 -87.287124 30.706191 BFGS: 88 15:50:10 -87.887713 28.472954 BFGS: 89 15:50:10 -88.394434 26.197283 BFGS: 90 15:50:10 -88.850343 23.874767 BFGS: 91 15:50:10 -89.267121 21.826391 BFGS: 92 15:50:10 -89.662041 20.495683 BFGS: 93 15:50:10 -90.028816 18.810561 BFGS: 94 15:50:10 -90.374743 16.817607 BFGS: 95 15:50:10 -90.687015 14.619436 BFGS: 96 15:50:10 -90.972382 12.202019 BFGS: 97 15:50:10 -91.220718 9.620764 BFGS: 98 15:50:10 -91.449200 6.701196 BFGS: 99 15:50:10 -91.659211 4.926931 BFGS: 100 15:50:10 -91.965378 3.712983 BFGS: 101 15:50:10 -92.509893 2.704056 BFGS: 102 15:50:10 -93.092378 2.158510 BFGS: 103 15:50:10 -93.647724 3.650491 BFGS: 104 15:50:10 -94.230739 2.459513 BFGS: 105 15:50:10 -94.930194 2.892115 BFGS: 106 15:50:10 -95.607691 3.433880 BFGS: 107 15:50:10 -96.221115 4.050577 BFGS: 108 15:50:10 -96.744839 4.560859 BFGS: 109 15:50:10 -97.212144 4.559124 BFGS: 110 15:50:10 -97.644713 4.255616 BFGS: 111 15:50:10 -98.011284 3.767134 BFGS: 112 15:50:10 -98.192035 2.173499 BFGS: 113 15:50:10 -98.234519 1.369953 BFGS: 114 15:50:10 -98.243682 1.249944 BFGS: 115 15:50:10 -98.247627 1.258940 BFGS: 116 15:50:10 -98.249439 1.301574 BFGS: 117 15:50:10 -98.250302 1.347320 BFGS: 118 15:50:10 -98.250688 1.375843 BFGS: 119 15:50:11 -98.250864 1.402447 BFGS: 120 15:50:11 -98.250914 1.406472 BFGS: 121 15:50:11 -98.251094 1.455076 BFGS: 122 15:50:11 -98.251287 1.512747 BFGS: 123 15:50:11 -98.252055 1.652102 BFGS: 124 15:50:11 -98.253760 1.826905 BFGS: 125 15:50:11 -98.258258 2.069240 BFGS: 126 15:50:11 -98.268445 2.287133 BFGS: 127 15:50:11 -98.288334 2.237807 BFGS: 128 15:50:11 -98.313289 1.579139 BFGS: 129 15:50:11 -98.326733 0.644698 BFGS: 130 15:50:11 -98.330043 0.142287 BFGS: 131 15:50:11 -98.330778 0.045216 BFGS: 132 15:50:11 -98.330825 0.011579 BFGS: 133 15:50:11 -98.330826 0.001129 BFGS: 134 15:50:11 -98.330826 0.000123 BFGS: 135 15:50:11 -98.330826 0.000023 BFGS: 136 15:50:11 -98.330826 0.000001 BFGS: 137 15:50:11 -98.330826 0.000000 BFGS: 138 15:50:11 -98.330826 0.000000 Minimization converged after 138 steps. Maximum force component: 2.1553023367777213e-10 eV/Angstrom Maximum stress component: 4.3257776447064984e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[2.42667291e-33 7.50000000e-01 8.75000000e-01] [0.00000000e+00 7.50000000e-01 3.75000000e-01] [6.90042240e-34 2.50000000e-01 6.25000000e-01] [0.00000000e+00 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([[4.49889262218502, 1.080254043043652e-34, 0.0], [-8.938096231891139e-35, 2.8295284703585484, 0.0], [0.0, 0.0, 8.99778524436861]]) forces = [[ 1.28405962e-45 -4.06494087e-11 2.15530234e-10] [-1.28405962e-45 4.06494087e-11 2.15530234e-10] [ 1.28405962e-45 -4.06494087e-11 -2.15530234e-10] [-1.28405962e-45 4.06494087e-11 -2.15530234e-10] [ 1.28405962e-45 -4.06494087e-11 2.15530234e-10] [-1.28405962e-45 4.06494087e-11 2.15530234e-10] [ 1.28405962e-45 -4.06494087e-11 -2.15530234e-10] [-1.28405962e-45 4.06494087e-11 -2.15530234e-10]] stress = [-4.06136615e-11 -2.08282612e-11 -4.32577764e-11 0.00000000e+00 0.00000000e+00 -1.02267436e-45] energy per atom = -12.291353280612702 =============================================== 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_tI2_139_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.