element(s): ['Fe', 'Ti'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.353', '0.21223421', '0.4357044'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ti', 'Ti'] representative atom coordinates = [[0.33723421 0.33723421 0.33723421] [0.125 0.125 0.125 ] [0.6892956 0. 0. ]] spacegroup = 227 cell = [[11.353, 0, 0], [0, 11.353, 0], [0, 0, 11.353]] ========================================= Step Time Energy fmax BFGS: 0 13:04:27 -604.327388 32.031033 BFGS: 1 13:04:27 -611.237244 31.493067 BFGS: 2 13:04:27 -616.302275 31.075068 BFGS: 3 13:04:27 -621.069103 30.682655 BFGS: 4 13:04:28 -625.701495 30.303101 BFGS: 5 13:04:28 -630.248388 29.924836 BFGS: 6 13:04:28 -634.723957 29.546158 BFGS: 7 13:04:29 -639.137795 29.171467 BFGS: 8 13:04:29 -643.493326 28.800081 BFGS: 9 13:04:29 -647.792783 28.436860 BFGS: 10 13:04:30 -652.036848 28.072214 BFGS: 11 13:04:30 -656.226438 27.710992 BFGS: 12 13:04:30 -660.361951 27.352872 BFGS: 13 13:04:30 -664.443966 26.998082 BFGS: 14 13:04:31 -668.472887 26.646375 BFGS: 15 13:04:31 -672.449256 26.297908 BFGS: 16 13:04:32 -676.373492 25.952502 BFGS: 17 13:04:32 -680.246107 25.610255 BFGS: 18 13:04:33 -684.067530 25.271039 BFGS: 19 13:04:33 -687.838249 24.934908 BFGS: 20 13:04:33 -691.558698 24.601775 BFGS: 21 13:04:33 -695.229346 24.271659 BFGS: 22 13:04:34 -698.850628 23.944502 BFGS: 23 13:04:34 -702.423000 23.620303 BFGS: 24 13:04:34 -705.946893 23.299018 BFGS: 25 13:04:35 -709.422751 22.980636 BFGS: 26 13:04:35 -712.851003 22.665123 BFGS: 27 13:04:35 -716.232082 22.352460 BFGS: 28 13:04:35 -719.566410 22.042619 BFGS: 29 13:04:36 -722.854412 21.735580 BFGS: 30 13:04:36 -726.096506 21.431315 BFGS: 31 13:04:36 -729.293107 21.129804 BFGS: 32 13:04:36 -732.444627 20.831020 BFGS: 33 13:04:36 -735.551473 20.534943 BFGS: 34 13:04:37 -738.614050 20.241548 BFGS: 35 13:04:38 -741.632760 19.950813 BFGS: 36 13:04:38 -744.608000 19.662715 BFGS: 37 13:04:38 -747.540891 19.383998 BFGS: 38 13:04:39 -750.431601 19.101026 BFGS: 39 13:04:39 -753.279926 18.820690 BFGS: 40 13:04:40 -756.086266 18.542878 BFGS: 41 13:04:40 -758.851044 18.267610 BFGS: 42 13:04:41 -761.574644 17.994842 BFGS: 43 13:04:41 -764.257452 17.724562 BFGS: 44 13:04:42 -766.899843 17.456744 BFGS: 45 13:04:42 -769.502188 17.191369 BFGS: 46 13:04:43 -772.064853 16.928415 BFGS: 47 13:04:43 -774.588202 16.667862 BFGS: 48 13:04:44 -777.072592 16.409689 BFGS: 49 13:04:45 -779.518382 16.153876 BFGS: 50 13:04:45 -781.926011 15.904900 BFGS: 51 13:04:45 -784.296221 15.653751 BFGS: 52 13:04:45 -786.628917 15.404885 BFGS: 53 13:04:46 -788.924434 15.158303 BFGS: 54 13:04:46 -791.183098 14.913979 BFGS: 55 13:04:46 -793.405242 14.671896 BFGS: 56 13:04:47 -795.591197 14.432036 BFGS: 57 13:04:47 -797.741293 14.194380 BFGS: 58 13:04:48 -799.855858 13.958910 BFGS: 59 13:04:48 -801.935219 13.725606 BFGS: 60 13:04:49 -803.979698 13.494451 BFGS: 61 13:04:49 -805.989706 13.267658 BFGS: 62 13:04:50 -807.965534 13.047511 BFGS: 63 13:04:50 -809.907444 12.822843 BFGS: 64 13:04:51 -811.816159 12.600131 BFGS: 65 13:04:51 -813.691862 12.379470 BFGS: 66 13:04:52 -815.534762 12.163055 BFGS: 67 13:04:53 -817.345141 11.946469 BFGS: 68 13:04:55 -819.123478 11.734072 BFGS: 69 13:04:56 -820.869734 11.521401 BFGS: 70 13:04:57 -822.584369 11.310744 BFGS: 71 13:04:58 -824.267597 11.102023 BFGS: 72 13:04:59 -825.919682 10.895237 BFGS: 73 13:05:00 -827.540891 10.690371 BFGS: 74 13:05:00 -829.131497 10.487408 BFGS: 75 13:05:01 -830.691776 10.286335 BFGS: 76 13:05:01 -832.222004 10.087135 BFGS: 77 13:05:02 -833.722457 9.889794 BFGS: 78 13:05:03 -835.193412 9.694295 BFGS: 79 13:05:04 -836.635141 9.500623 BFGS: 80 13:05:04 -838.047917 9.308763 BFGS: 81 13:05:06 -839.432009 9.118700 BFGS: 82 13:05:07 -840.787687 8.930418 BFGS: 83 13:05:08 -842.115216 8.743902 BFGS: 84 13:05:09 -843.414969 8.563567 BFGS: 85 13:05:10 -844.687530 8.380525 BFGS: 86 13:05:11 -845.932768 8.199214 BFGS: 87 13:05:12 -847.150922 8.019607 BFGS: 88 13:05:13 -848.342241 7.841690 BFGS: 89 13:05:13 -849.506972 7.665451 BFGS: 90 13:05:14 -850.645363 7.490875 BFGS: 91 13:05:14 -851.757659 7.317948 BFGS: 92 13:05:15 -852.844107 7.146657 BFGS: 93 13:05:15 -853.904948 6.976988 BFGS: 94 13:05:15 -854.940425 6.808926 BFGS: 95 13:05:16 -855.950777 6.642460 BFGS: 96 13:05:16 -856.936243 6.477575 BFGS: 97 13:05:16 -857.897060 6.314258 BFGS: 98 13:05:16 -858.833460 6.152495 BFGS: 99 13:05:17 -859.745677 5.992274 BFGS: 100 13:05:17 -860.633940 5.833581 BFGS: 101 13:05:17 -861.498479 5.676404 BFGS: 102 13:05:17 -862.339957 5.525096 BFGS: 103 13:05:18 -863.158310 5.370910 BFGS: 104 13:05:18 -863.953630 5.218196 BFGS: 105 13:05:18 -864.726132 5.066944 BFGS: 106 13:05:18 -865.476032 4.917144 BFGS: 107 13:05:19 -866.203544 4.768782 BFGS: 108 13:05:19 -866.908881 4.621847 BFGS: 109 13:05:19 -867.592256 4.476327 BFGS: 110 13:05:19 -868.253879 4.332210 BFGS: 111 13:05:19 -868.893959 4.189485 BFGS: 112 13:05:19 -869.512704 4.048140 BFGS: 113 13:05:19 -870.110320 3.908163 BFGS: 114 13:05:19 -870.687011 3.769542 BFGS: 115 13:05:20 -871.242979 3.632267 BFGS: 116 13:05:20 -871.778426 3.496326 BFGS: 117 13:05:20 -872.293551 3.361707 BFGS: 118 13:05:20 -872.788552 3.228399 BFGS: 119 13:05:20 -873.263624 3.096392 BFGS: 120 13:05:20 -873.718963 2.965673 BFGS: 121 13:05:20 -874.154760 2.836234 BFGS: 122 13:05:20 -874.571208 2.708061 BFGS: 123 13:05:20 -874.968605 2.583313 BFGS: 124 13:05:20 -875.347602 2.461984 BFGS: 125 13:05:20 -875.708023 2.337573 BFGS: 126 13:05:21 -876.049859 2.214369 BFGS: 127 13:05:21 -876.373313 2.094532 BFGS: 128 13:05:21 -876.678886 1.973676 BFGS: 129 13:05:21 -876.966508 1.855117 BFGS: 130 13:05:21 -877.236329 1.736631 BFGS: 131 13:05:21 -877.488437 1.619341 BFGS: 132 13:05:21 -877.723006 1.503222 BFGS: 133 13:05:21 -877.940213 1.388261 BFGS: 134 13:05:21 -878.140231 1.274447 BFGS: 135 13:05:21 -878.323668 1.166067 BFGS: 136 13:05:21 -878.490483 1.054452 BFGS: 137 13:05:22 -878.640614 0.943980 BFGS: 138 13:05:22 -878.774228 0.834624 BFGS: 139 13:05:22 -878.891492 0.726371 BFGS: 140 13:05:22 -878.993396 0.627791 BFGS: 141 13:05:22 -879.079763 0.521678 BFGS: 142 13:05:22 -879.150453 0.420916 BFGS: 143 13:05:22 -879.205877 0.316919 BFGS: 144 13:05:22 -879.245751 0.213976 BFGS: 145 13:05:22 -879.270235 0.112082 BFGS: 146 13:05:22 -879.279568 0.015519 BFGS: 147 13:05:22 -879.279755 0.000755 BFGS: 148 13:05:23 -879.279755 0.000352 BFGS: 149 13:05:23 -879.279755 0.000098 BFGS: 150 13:05:23 -879.279755 0.000039 BFGS: 151 13:05:23 -879.279755 0.000033 BFGS: 152 13:05:23 -879.279755 0.000010 BFGS: 153 13:05:23 -879.279755 0.000003 BFGS: 154 13:05:23 -879.279755 0.000000 BFGS: 155 13:05:23 -879.279755 0.000000 BFGS: 156 13:05:23 -879.279755 0.000000 Minimization converged after 156 steps. Maximum force component: 1.1213620446889642e-09 eV/Angstrom Maximum stress component: 1.9339123746173325e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.38673299e-01 3.38673299e-01 3.38673299e-01] [6.61326701e-01 1.61326701e-01 8.38673299e-01] [1.61326701e-01 8.38673299e-01 6.61326701e-01] [8.38673299e-01 6.61326701e-01 1.61326701e-01] [8.86732990e-02 5.88673299e-01 4.11326701e-01] [9.11326701e-01 9.11326701e-01 9.11326701e-01] [5.88673299e-01 4.11326701e-01 8.86732990e-02] [4.11326701e-01 8.86732990e-02 5.88673299e-01] [5.88673299e-01 8.86732990e-02 4.11326701e-01] [8.86732990e-02 4.11326701e-01 5.88673299e-01] [4.11326701e-01 5.88673299e-01 8.86732990e-02] [1.61326701e-01 6.61326701e-01 8.38673299e-01] [6.61326701e-01 8.38673299e-01 1.61326701e-01] [8.38673299e-01 1.61326701e-01 6.61326701e-01] [3.38673299e-01 8.38673299e-01 8.38673299e-01] [6.61326701e-01 6.61326701e-01 3.38673299e-01] [1.61326701e-01 3.38673299e-01 1.61326701e-01] [8.86732990e-02 8.86732990e-02 9.11326701e-01] [9.11326701e-01 4.11326701e-01 4.11326701e-01] [5.88673299e-01 9.11326701e-01 5.88673299e-01] [5.88673299e-01 5.88673299e-01 9.11326701e-01] [8.86732990e-02 9.11326701e-01 8.86732990e-02] [1.61326701e-01 1.61326701e-01 3.38673299e-01] [6.61326701e-01 3.38673299e-01 6.61326701e-01] [8.38673299e-01 3.38673299e-01 8.38673299e-01] [3.38673299e-01 6.61326701e-01 6.61326701e-01] [4.11326701e-01 9.11326701e-01 4.11326701e-01] [9.11326701e-01 8.86732990e-02 8.86732990e-02] [9.11326701e-01 5.88673299e-01 5.88673299e-01] [3.38673299e-01 1.61326701e-01 1.61326701e-01] [8.38673299e-01 8.38673299e-01 3.38673299e-01] [4.11326701e-01 4.11326701e-01 9.11326701e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [6.88779299e-01 3.12931708e-16 3.12931708e-16] [3.11220701e-01 5.00000000e-01 5.00000000e-01] [8.11220701e-01 5.00000000e-01 3.12931708e-16] [1.88779299e-01 3.12931708e-16 5.00000000e-01] [1.56465854e-16 6.88779299e-01 3.12931708e-16] [5.00000000e-01 3.11220701e-01 5.00000000e-01] [1.56465854e-16 8.11220701e-01 5.00000000e-01] [5.00000000e-01 1.88779299e-01 3.12931708e-16] [1.95582317e-16 3.12931708e-16 6.88779299e-01] [5.00000000e-01 5.00000000e-01 3.11220701e-01] [5.00000000e-01 3.12931708e-16 8.11220701e-01] [1.95582317e-16 5.00000000e-01 1.88779299e-01] [7.50000000e-01 9.38779299e-01 7.50000000e-01] [2.50000000e-01 5.61220701e-01 2.50000000e-01] [2.50000000e-01 6.12207006e-02 7.50000000e-01] [7.50000000e-01 4.38779299e-01 2.50000000e-01] [4.38779299e-01 2.50000000e-01 7.50000000e-01] [6.12207006e-02 7.50000000e-01 2.50000000e-01] [5.61220701e-01 2.50000000e-01 2.50000000e-01] [9.38779299e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 6.12207006e-02] [2.50000000e-01 7.50000000e-01 4.38779299e-01] [7.50000000e-01 7.50000000e-01 9.38779299e-01] [2.50000000e-01 2.50000000e-01 5.61220701e-01] [4.38779299e-01 7.50000000e-01 2.50000000e-01] [6.12207006e-02 2.50000000e-01 7.50000000e-01] [2.50000000e-01 4.38779299e-01 7.50000000e-01] [7.50000000e-01 6.12207006e-02 2.50000000e-01] [7.50000000e-01 2.50000000e-01 4.38779299e-01] [2.50000000e-01 7.50000000e-01 6.12207006e-02] [1.56465854e-16 1.88779299e-01 5.00000000e-01] [5.00000000e-01 8.11220701e-01 3.12931708e-16] [8.11220701e-01 3.12931708e-16 5.00000000e-01] [1.88779299e-01 5.00000000e-01 3.12931708e-16] [5.00000000e-01 3.12931708e-16 1.88779299e-01] [1.56465854e-16 5.00000000e-01 8.11220701e-01] [6.88779299e-01 5.00000000e-01 5.00000000e-01] [3.11220701e-01 3.12931708e-16 3.12931708e-16] [1.56465854e-16 3.11220701e-01 3.12931708e-16] [5.00000000e-01 6.88779299e-01 5.00000000e-01] [5.61220701e-01 7.50000000e-01 7.50000000e-01] [9.38779299e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 5.61220701e-01] [2.50000000e-01 2.50000000e-01 9.38779299e-01] [2.50000000e-01 9.38779299e-01 2.50000000e-01] [7.50000000e-01 5.61220701e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 6.88779299e-01] [1.56465854e-16 3.12931708e-16 3.11220701e-01]] cellpar = Cell([[12.21722343951075, -8.926857862964756e-33, 4.2765026048420374e-33], [-1.460686940516424e-32, 12.21722343951075, -5.694684192924988e-18], [-4.2854382839177976e-33, -5.6946841929251106e-18, 12.21722343951075]]) forces = [[-2.69336385e-11 -2.69336385e-11 -2.69336385e-11] [ 2.69336385e-11 2.69336385e-11 -2.69336385e-11] [ 2.69336385e-11 -2.69336385e-11 2.69336385e-11] [-2.69336385e-11 2.69336385e-11 2.69336385e-11] [-2.69336385e-11 -2.69336385e-11 2.69336385e-11] [ 2.69336385e-11 2.69336385e-11 2.69336385e-11] [-2.69336385e-11 2.69336385e-11 -2.69336385e-11] [ 2.69336385e-11 -2.69336385e-11 -2.69336385e-11] [-2.69336385e-11 -2.69336385e-11 2.69336385e-11] [-2.69336385e-11 2.69336385e-11 -2.69336385e-11] [ 2.69336385e-11 -2.69336385e-11 -2.69336385e-11] [ 2.69336385e-11 2.69336385e-11 -2.69336385e-11] [ 2.69336385e-11 -2.69336385e-11 2.69336385e-11] [-2.69336385e-11 2.69336385e-11 2.69336385e-11] [-2.69336385e-11 -2.69336385e-11 -2.69336385e-11] [ 2.69336385e-11 2.69336385e-11 -2.69336385e-11] [ 2.69336385e-11 -2.69336385e-11 2.69336385e-11] [-2.69336385e-11 -2.69336385e-11 2.69336385e-11] [ 2.69336385e-11 2.69336385e-11 2.69336385e-11] [-2.69336385e-11 2.69336385e-11 -2.69336385e-11] [-2.69336385e-11 -2.69336385e-11 2.69336385e-11] [-2.69336385e-11 2.69336385e-11 -2.69336385e-11] [ 2.69336385e-11 2.69336385e-11 -2.69336385e-11] [ 2.69336385e-11 -2.69336385e-11 2.69336385e-11] [-2.69336385e-11 -2.69336385e-11 -2.69336385e-11] [-2.69336385e-11 2.69336385e-11 2.69336385e-11] [ 2.69336385e-11 2.69336385e-11 2.69336385e-11] [ 2.69336385e-11 -2.69336385e-11 -2.69336385e-11] [ 2.69336385e-11 -2.69336385e-11 -2.69336385e-11] [-2.69336385e-11 2.69336385e-11 2.69336385e-11] [-2.69336385e-11 -2.69336385e-11 -2.69336385e-11] [ 2.69336385e-11 2.69336385e-11 2.69336385e-11] [-1.66902703e-30 -5.62198580e-30 -9.63768994e-30] [-9.23611953e-30 2.40942249e-30 -1.06416160e-29] [-8.03140828e-31 -5.61539216e-48 1.20471124e-29] [ 1.60628166e-30 -1.40549645e-29 9.83847515e-30] [ 4.81884497e-30 1.00392604e-30 1.20471124e-30] [-3.21256331e-30 -8.23590850e-48 1.76690982e-29] [ 4.81884497e-30 1.20471124e-29 7.22826746e-30] [-2.91138550e-30 -9.63768994e-30 -7.02748225e-30] [ 4.01570414e-30 8.43297870e-30 -2.40942249e-30] [ 1.12439716e-29 5.62198580e-30 -1.60628166e-30] [-8.03140828e-30 -9.63768994e-30 -6.42512663e-30] [ 1.52596757e-29 -8.03140828e-30 -2.00785207e-29] [ 2.40942249e-30 -6.42512663e-30 -1.30510385e-29] [ 1.59624240e-29 2.00785207e-30 1.20471124e-29] [ 6.32473402e-30 -1.60628166e-30 6.22434142e-30] [-4.01570414e-30 -1.36533941e-29 -5.62198580e-30] [ 1.12136204e-09 1.00392604e-30 -1.20471124e-30] [-1.12136204e-09 -2.66040399e-30 -3.62668280e-30] [-1.12136204e-09 3.01177811e-31 2.40942249e-30] [ 1.12136204e-09 4.01570414e-31 3.92520072e-43] [-9.03533432e-31 1.12136204e-09 -5.22211677e-28] [-2.40942249e-30 -1.12136204e-09 5.18672838e-28] [-8.03140828e-31 -1.12136204e-09 5.23491683e-28] [-1.85726317e-30 1.12136204e-09 -5.23692468e-28] [-4.01570414e-31 -5.24294824e-28 1.12136204e-09] [-2.91138550e-30 5.21734813e-28 -1.12136204e-09] [-2.61020769e-30 5.21383438e-28 -1.12136204e-09] [ 1.00392604e-30 -5.21885401e-28 1.12136204e-09] [ 4.01570414e-30 1.12136204e-09 -5.22487757e-28] [ 2.20863728e-30 -1.12136204e-09 5.21684616e-28] [ 1.47451636e-30 -1.12136204e-09 5.25248554e-28] [-1.60628166e-30 1.12136204e-09 -5.20279120e-28] [ 1.12136204e-09 -2.81099290e-30 3.92521569e-43] [-1.12136204e-09 2.61020769e-30 -2.00785207e-31] [-1.12136204e-09 8.19354337e-43 8.03140828e-31] [ 1.12136204e-09 -1.97020484e-30 4.54119668e-31] [ 1.20471124e-30 5.21483831e-28 -1.12136204e-09] [ 3.51374112e-31 -5.22895602e-28 1.12136204e-09] [-1.30510385e-30 -5.24094039e-28 1.12136204e-09] [-8.03140828e-31 5.23090113e-28 -1.12136204e-09] [ 1.12136204e-09 -3.01177811e-31 9.53729734e-31] [-1.12136204e-09 -3.21256331e-30 6.02355621e-31] [-1.70667426e-30 1.12136204e-09 -5.27406995e-28] [-5.01963018e-31 -1.12136204e-09 5.23642272e-28] [-8.90984357e-31 -5.19977942e-28 1.12136204e-09] [-2.61020769e-30 5.22086187e-28 -1.12136204e-09] [-4.51766716e-31 1.12136204e-09 -5.22487757e-28] [ 2.40942249e-30 -1.12136204e-09 5.20279120e-28] [-1.12136204e-09 -6.27453772e-31 -7.52944527e-31] [ 1.12136204e-09 -2.00785207e-31 -2.00785207e-31] [-2.00785207e-30 -5.22286972e-28 1.12136204e-09] [-7.52944527e-31 5.20580298e-28 -1.12136204e-09] [ 1.12136204e-09 -1.40549645e-30 1.20471124e-30] [-1.12136204e-09 -2.64001175e-30 2.40942249e-30] [ 1.20471124e-30 -1.12136204e-09 5.19475979e-28] [-2.50981509e-30 1.12136204e-09 -5.23017956e-28] [-1.12136204e-09 4.01570414e-31 -1.80706686e-30] [ 1.12136204e-09 -1.25490754e-31 -3.01177811e-30] [ 4.01570414e-31 5.20680690e-28 -1.12136204e-09] [-1.10431864e-30 -5.19877549e-28 1.12136204e-09] [-2.81099290e-30 1.12136204e-09 -5.20279120e-28] [ 1.60628166e-30 -1.12136204e-09 5.25198357e-28] [-8.03140828e-31 -5.22286972e-28 1.12136204e-09] [-7.78042678e-31 5.20178727e-28 -1.12136204e-09]] stress = [-1.93391237e-11 -1.93391237e-11 -1.93391237e-11 5.56707004e-31 2.65513731e-60 9.12973149e-60] energy per atom = -9.159164116678538 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0