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 12:51:55 -19.711358 4.129245 BFGS: 1 12:51:55 -20.279585 4.325056 BFGS: 2 12:51:55 -20.865885 4.511108 BFGS: 3 12:51:55 -21.470720 4.693262 BFGS: 4 12:51:55 -22.094106 4.878432 BFGS: 5 12:51:56 -22.735544 5.062074 BFGS: 6 12:51:56 -23.392287 5.227419 BFGS: 7 12:51:56 -24.062635 5.381748 BFGS: 8 12:51:56 -24.742460 5.521361 BFGS: 9 12:51:56 -25.427920 5.642098 BFGS: 10 12:51:56 -26.114912 5.757100 BFGS: 11 12:51:56 -26.797830 5.828150 BFGS: 12 12:51:56 -27.471096 5.868907 BFGS: 13 12:51:57 -28.136225 5.876102 BFGS: 14 12:51:57 -28.789727 5.845552 BFGS: 15 12:51:57 -29.428864 5.777225 BFGS: 16 12:51:57 -30.051110 5.660561 BFGS: 17 12:51:57 -30.653079 5.497300 BFGS: 18 12:51:57 -31.233467 5.299604 BFGS: 19 12:51:57 -31.792177 5.044528 BFGS: 20 12:51:57 -32.331571 4.740423 BFGS: 21 12:51:58 -32.851482 4.403559 BFGS: 22 12:51:58 -33.354688 4.016804 BFGS: 23 12:51:58 -33.844769 4.047084 BFGS: 24 12:51:58 -34.326820 4.213054 BFGS: 25 12:51:58 -34.806611 4.400238 BFGS: 26 12:51:58 -35.290381 4.597238 BFGS: 27 12:51:58 -35.777718 4.809358 BFGS: 28 12:51:58 -36.253989 5.053973 BFGS: 29 12:51:59 -36.724618 5.281662 BFGS: 30 12:51:59 -37.193174 5.524034 BFGS: 31 12:51:59 -37.660988 5.769216 BFGS: 32 12:51:59 -38.128950 6.023977 BFGS: 33 12:51:59 -38.597235 6.301309 BFGS: 34 12:51:59 -39.064796 6.578942 BFGS: 35 12:51:59 -39.530806 6.881410 BFGS: 36 12:51:59 -39.992965 7.389081 BFGS: 37 12:51:59 -40.449361 8.227142 BFGS: 38 12:52:00 -40.898346 9.089038 BFGS: 39 12:52:00 -41.338418 9.973107 BFGS: 40 12:52:00 -41.768483 10.877523 BFGS: 41 12:52:00 -42.188002 11.800614 BFGS: 42 12:52:00 -42.597050 12.741233 BFGS: 43 12:52:00 -42.996798 13.675813 BFGS: 44 12:52:00 -43.388951 14.654119 BFGS: 45 12:52:01 -43.773382 15.654024 BFGS: 46 12:52:01 -44.152160 16.675335 BFGS: 47 12:52:01 -44.526577 17.730397 BFGS: 48 12:52:01 -44.897381 18.815315 BFGS: 49 12:52:01 -45.265571 19.935297 BFGS: 50 12:52:01 -45.632348 21.064763 BFGS: 51 12:52:01 -45.997373 22.267659 BFGS: 52 12:52:02 -46.361005 23.515287 BFGS: 53 12:52:02 -46.724306 24.810434 BFGS: 54 12:52:02 -47.086490 26.081150 BFGS: 55 12:52:02 -47.473402 27.409995 BFGS: 56 12:52:02 -47.892040 28.559955 BFGS: 57 12:52:02 -48.399105 30.083603 BFGS: 58 12:52:03 -48.905250 31.608952 BFGS: 59 12:52:03 -49.344941 33.573783 BFGS: 60 12:52:03 -50.065990 34.307898 BFGS: 61 12:52:03 -50.798771 34.945339 BFGS: 62 12:52:03 -51.605896 36.207272 BFGS: 63 12:52:03 -52.366173 37.874975 BFGS: 64 12:52:04 -53.400522 38.462678 BFGS: 65 12:52:04 -54.491189 39.204829 BFGS: 66 12:52:04 -55.680861 39.772036 BFGS: 67 12:52:04 -56.937363 40.329191 BFGS: 68 12:52:04 -58.271325 40.797965 BFGS: 69 12:52:05 -59.670278 41.223679 BFGS: 70 12:52:05 -61.132292 41.582726 BFGS: 71 12:52:05 -62.648142 41.890633 BFGS: 72 12:52:05 -64.212614 42.141038 BFGS: 73 12:52:06 -65.817884 42.340484 BFGS: 74 12:52:06 -67.458607 42.490426 BFGS: 75 12:52:06 -69.127162 42.585864 BFGS: 76 12:52:06 -70.813318 42.634479 BFGS: 77 12:52:06 -72.518989 42.605420 BFGS: 78 12:52:07 -74.232608 42.509713 BFGS: 79 12:52:07 -75.974945 42.265612 BFGS: 80 12:52:07 -77.744531 41.840989 BFGS: 81 12:52:07 -79.548781 41.137882 BFGS: 82 12:52:08 -81.374323 40.079814 BFGS: 83 12:52:08 -83.145685 38.566289 BFGS: 84 12:52:08 -84.550680 36.836711 BFGS: 85 12:52:09 -85.658225 34.918968 BFGS: 86 12:52:09 -86.562097 32.874429 BFGS: 87 12:52:09 -87.287124 30.706191 BFGS: 88 12:52:09 -87.887713 28.472954 BFGS: 89 12:52:10 -88.394434 26.197283 BFGS: 90 12:52:10 -88.850343 23.874767 BFGS: 91 12:52:10 -89.267121 21.826391 BFGS: 92 12:52:11 -89.662041 20.495683 BFGS: 93 12:52:11 -90.028816 18.810561 BFGS: 94 12:52:11 -90.374743 16.817607 BFGS: 95 12:52:12 -90.687015 14.619436 BFGS: 96 12:52:12 -90.972382 12.202019 BFGS: 97 12:52:12 -91.220718 9.620764 BFGS: 98 12:52:12 -91.449200 6.701196 BFGS: 99 12:52:13 -91.659211 4.926931 BFGS: 100 12:52:13 -91.965378 3.712982 BFGS: 101 12:52:13 -92.509893 2.704055 BFGS: 102 12:52:14 -93.092378 2.158510 BFGS: 103 12:52:14 -93.647724 3.650491 BFGS: 104 12:52:14 -94.230739 2.459512 BFGS: 105 12:52:15 -94.930194 2.892114 BFGS: 106 12:52:15 -95.607691 3.433879 BFGS: 107 12:52:15 -96.221115 4.050575 BFGS: 108 12:52:15 -96.744839 4.560857 BFGS: 109 12:52:16 -97.212144 4.559121 BFGS: 110 12:52:16 -97.644712 4.255623 BFGS: 111 12:52:16 -98.011283 3.767140 BFGS: 112 12:52:17 -98.192035 2.173503 BFGS: 113 12:52:17 -98.234519 1.369955 BFGS: 114 12:52:17 -98.243682 1.249946 BFGS: 115 12:52:17 -98.247627 1.258942 BFGS: 116 12:52:18 -98.249439 1.301575 BFGS: 117 12:52:18 -98.250302 1.347322 BFGS: 118 12:52:18 -98.250688 1.375844 BFGS: 119 12:52:19 -98.250864 1.402449 BFGS: 120 12:52:19 -98.250914 1.406473 BFGS: 121 12:52:19 -98.251094 1.455079 BFGS: 122 12:52:19 -98.251287 1.512754 BFGS: 123 12:52:20 -98.252055 1.652113 BFGS: 124 12:52:20 -98.253761 1.826922 BFGS: 125 12:52:20 -98.258258 2.069260 BFGS: 126 12:52:21 -98.268446 2.287143 BFGS: 127 12:52:21 -98.288336 2.237776 BFGS: 128 12:52:21 -98.313291 1.579053 BFGS: 129 12:52:21 -98.326734 0.644631 BFGS: 130 12:52:22 -98.330043 0.142260 BFGS: 131 12:52:22 -98.330778 0.045211 BFGS: 132 12:52:22 -98.330825 0.011577 BFGS: 133 12:52:22 -98.330826 0.001129 BFGS: 134 12:52:23 -98.330826 0.000123 BFGS: 135 12:52:23 -98.330826 0.000023 BFGS: 136 12:52:23 -98.330826 0.000001 BFGS: 137 12:52:23 -98.330826 0.000000 BFGS: 138 12:52:23 -98.330826 0.000000 Minimization converged after 138 steps. Maximum force component: 2.1535177261705097e-10 eV/Angstrom Maximum stress component: 4.3244137537151154e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[1.65885028e-34 7.50000000e-01 8.75000000e-01] [3.79960274e-34 7.50000000e-01 3.75000000e-01] [0.00000000e+00 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([[4.498892622185026, 1.7070353457712136e-35, 0.0], [-2.5093341422193488e-36, 2.829528470358545, 0.0], [0.0, 0.0, 8.997785244368623]]) forces = [[ 3.60809874e-47 -4.06849687e-11 2.15351773e-10] [-3.60809874e-47 4.06849687e-11 2.15351773e-10] [-8.87250127e-31 -4.06849687e-11 -2.15351773e-10] [-3.60809874e-47 4.06849687e-11 -2.15351773e-10] [ 3.60809874e-47 -4.06849687e-11 2.15351773e-10] [-3.60809874e-47 4.06849687e-11 2.15351773e-10] [-8.87250127e-31 -4.06849687e-11 -2.15351773e-10] [ 4.43625063e-31 4.06849687e-11 -2.15351773e-10]] stress = [-4.06016893e-11 -2.08211322e-11 -4.32441375e-11 0.00000000e+00 0.00000000e+00 4.84139780e-34] energy per atom = -12.291353280612691 =============================================== 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.