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 16:41:10 -19.711358 4.1292 BFGS: 1 16:41:10 -20.279585 4.3251 BFGS: 2 16:41:10 -20.865885 4.5111 BFGS: 3 16:41:10 -21.470720 4.6933 BFGS: 4 16:41:10 -22.094106 4.8784 BFGS: 5 16:41:10 -22.735544 5.0621 BFGS: 6 16:41:10 -23.392287 5.2274 BFGS: 7 16:41:10 -24.062635 5.3817 BFGS: 8 16:41:10 -24.742460 5.5214 BFGS: 9 16:41:10 -25.427920 5.6421 BFGS: 10 16:41:10 -26.114912 5.7571 BFGS: 11 16:41:10 -26.797830 5.8281 BFGS: 12 16:41:10 -27.471096 5.8689 BFGS: 13 16:41:10 -28.136225 5.8761 BFGS: 14 16:41:10 -28.789727 5.8456 BFGS: 15 16:41:10 -29.428864 5.7772 BFGS: 16 16:41:10 -30.051110 5.6606 BFGS: 17 16:41:10 -30.653079 5.4973 BFGS: 18 16:41:10 -31.233467 5.2996 BFGS: 19 16:41:10 -31.792177 5.0445 BFGS: 20 16:41:10 -32.331571 4.7404 BFGS: 21 16:41:10 -32.851482 4.4036 BFGS: 22 16:41:10 -33.354688 4.0168 BFGS: 23 16:41:10 -33.844769 4.0471 BFGS: 24 16:41:10 -34.326820 4.2131 BFGS: 25 16:41:10 -34.806611 4.4002 BFGS: 26 16:41:10 -35.290381 4.5972 BFGS: 27 16:41:10 -35.777718 4.8094 BFGS: 28 16:41:10 -36.253989 5.0540 BFGS: 29 16:41:10 -36.724618 5.2817 BFGS: 30 16:41:10 -37.193174 5.5240 BFGS: 31 16:41:10 -37.660988 5.7692 BFGS: 32 16:41:10 -38.128950 6.0240 BFGS: 33 16:41:11 -38.597235 6.3013 BFGS: 34 16:41:11 -39.064796 6.5789 BFGS: 35 16:41:11 -39.530806 6.8814 BFGS: 36 16:41:11 -39.992965 7.3891 BFGS: 37 16:41:11 -40.449361 8.2271 BFGS: 38 16:41:11 -40.898346 9.0890 BFGS: 39 16:41:11 -41.338418 9.9731 BFGS: 40 16:41:11 -41.768483 10.8775 BFGS: 41 16:41:11 -42.188002 11.8006 BFGS: 42 16:41:11 -42.597050 12.7412 BFGS: 43 16:41:11 -42.996798 13.6758 BFGS: 44 16:41:11 -43.388951 14.6541 BFGS: 45 16:41:11 -43.773382 15.6540 BFGS: 46 16:41:11 -44.152160 16.6753 BFGS: 47 16:41:11 -44.526577 17.7304 BFGS: 48 16:41:11 -44.897381 18.8153 BFGS: 49 16:41:11 -45.265571 19.9353 BFGS: 50 16:41:11 -45.632348 21.0648 BFGS: 51 16:41:11 -45.997373 22.2677 BFGS: 52 16:41:11 -46.361005 23.5153 BFGS: 53 16:41:11 -46.724306 24.8104 BFGS: 54 16:41:11 -47.086490 26.0812 BFGS: 55 16:41:11 -47.473402 27.4100 BFGS: 56 16:41:11 -47.892040 28.5600 BFGS: 57 16:41:11 -48.399105 30.0836 BFGS: 58 16:41:11 -48.905250 31.6090 BFGS: 59 16:41:11 -49.344941 33.5738 BFGS: 60 16:41:11 -50.065990 34.3079 BFGS: 61 16:41:11 -50.798771 34.9453 BFGS: 62 16:41:11 -51.605896 36.2073 BFGS: 63 16:41:11 -52.366173 37.8750 BFGS: 64 16:41:11 -53.400522 38.4627 BFGS: 65 16:41:11 -54.491189 39.2048 BFGS: 66 16:41:11 -55.680861 39.7720 BFGS: 67 16:41:11 -56.937363 40.3292 BFGS: 68 16:41:11 -58.271325 40.7980 BFGS: 69 16:41:11 -59.670278 41.2237 BFGS: 70 16:41:11 -61.132292 41.5827 BFGS: 71 16:41:11 -62.648142 41.8906 BFGS: 72 16:41:11 -64.212614 42.1410 BFGS: 73 16:41:11 -65.817884 42.3405 BFGS: 74 16:41:11 -67.458607 42.4904 BFGS: 75 16:41:11 -69.127162 42.5859 BFGS: 76 16:41:11 -70.813318 42.6345 BFGS: 77 16:41:11 -72.518989 42.6054 BFGS: 78 16:41:11 -74.232608 42.5097 BFGS: 79 16:41:11 -75.974945 42.2656 BFGS: 80 16:41:11 -77.744531 41.8410 BFGS: 81 16:41:11 -79.548781 41.1379 BFGS: 82 16:41:11 -81.374323 40.0798 BFGS: 83 16:41:11 -83.145685 38.5663 BFGS: 84 16:41:11 -84.550680 36.8367 BFGS: 85 16:41:11 -85.658225 34.9190 BFGS: 86 16:41:11 -86.562097 32.8744 BFGS: 87 16:41:11 -87.287124 30.7062 BFGS: 88 16:41:11 -87.887713 28.4730 BFGS: 89 16:41:11 -88.394434 26.1973 BFGS: 90 16:41:11 -88.850343 23.8748 BFGS: 91 16:41:11 -89.267121 21.8264 BFGS: 92 16:41:11 -89.662041 20.4957 BFGS: 93 16:41:11 -90.028816 18.8106 BFGS: 94 16:41:11 -90.374743 16.8176 BFGS: 95 16:41:11 -90.687015 14.6194 BFGS: 96 16:41:11 -90.972382 12.2020 BFGS: 97 16:41:11 -91.220718 9.6208 BFGS: 98 16:41:11 -91.449200 6.7012 BFGS: 99 16:41:11 -91.659211 4.9269 BFGS: 100 16:41:11 -91.965378 3.7130 BFGS: 101 16:41:11 -92.509893 2.7041 BFGS: 102 16:41:11 -93.092378 2.1585 BFGS: 103 16:41:11 -93.647724 3.6505 BFGS: 104 16:41:11 -94.230739 2.4595 BFGS: 105 16:41:11 -94.930194 2.8921 BFGS: 106 16:41:11 -95.607691 3.4339 BFGS: 107 16:41:12 -96.221115 4.0506 BFGS: 108 16:41:12 -96.744839 4.5609 BFGS: 109 16:41:12 -97.212144 4.5591 BFGS: 110 16:41:12 -97.644712 4.2556 BFGS: 111 16:41:12 -98.011283 3.7671 BFGS: 112 16:41:12 -98.192035 2.1735 BFGS: 113 16:41:12 -98.234519 1.3700 BFGS: 114 16:41:12 -98.243682 1.2499 BFGS: 115 16:41:12 -98.247627 1.2589 BFGS: 116 16:41:12 -98.249439 1.3016 BFGS: 117 16:41:12 -98.250302 1.3473 BFGS: 118 16:41:12 -98.250688 1.3758 BFGS: 119 16:41:12 -98.250864 1.4024 BFGS: 120 16:41:12 -98.250914 1.4065 BFGS: 121 16:41:12 -98.251094 1.4551 BFGS: 122 16:41:12 -98.251287 1.5128 BFGS: 123 16:41:12 -98.252055 1.6521 BFGS: 124 16:41:12 -98.253761 1.8269 BFGS: 125 16:41:12 -98.258258 2.0693 BFGS: 126 16:41:12 -98.268446 2.2871 BFGS: 127 16:41:12 -98.288336 2.2378 BFGS: 128 16:41:12 -98.313291 1.5791 BFGS: 129 16:41:12 -98.326734 0.6446 BFGS: 130 16:41:12 -98.330043 0.1423 BFGS: 131 16:41:12 -98.330778 0.0452 BFGS: 132 16:41:12 -98.330825 0.0116 BFGS: 133 16:41:12 -98.330826 0.0011 BFGS: 134 16:41:12 -98.330826 0.0001 BFGS: 135 16:41:12 -98.330826 0.0000 BFGS: 136 16:41:12 -98.330826 0.0000 BFGS: 137 16:41:12 -98.330826 0.0000 BFGS: 138 16:41:12 -98.330826 0.0000 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.