element(s): ['Cr'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.487', '0.54017355', '0.40330575', '0.47422541', '0.13511037', '0.75753757', '0.046196819', '0.19868096', '0.25283166'] model name: Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Cr', 'Cr'] representative atom coordinates = [[0.40330575 0.40330575 0. ] [0.47422541 0.13511037 0. ] [0.75753757 0.04619682 0. ] [0.19868096 0.19868096 0.25283166]] spacegroup = 136 cell = [[10.487, 0, 0], [0, 10.487, 0], [0, 0, 5.6648]] ========================================= Step Time Energy fmax BFGS: 0 17:38:33 -72.242581 3.1851 BFGS: 1 17:38:33 -72.723977 3.1920 BFGS: 2 17:38:33 -73.250603 3.2047 BFGS: 3 17:38:33 -73.775345 3.2205 BFGS: 4 17:38:33 -74.298873 3.2387 BFGS: 5 17:38:33 -74.822283 3.2578 BFGS: 6 17:38:33 -75.345591 3.2766 BFGS: 7 17:38:33 -75.868917 3.2976 BFGS: 8 17:38:33 -76.392480 3.3230 BFGS: 9 17:38:33 -76.916362 3.3520 BFGS: 10 17:38:33 -77.440421 3.3835 BFGS: 11 17:38:33 -77.964175 3.4146 BFGS: 12 17:38:33 -78.486688 3.4422 BFGS: 13 17:38:33 -79.006776 3.4643 BFGS: 14 17:38:34 -79.525176 3.4801 BFGS: 15 17:38:34 -80.041033 3.4893 BFGS: 16 17:38:34 -80.553432 3.4926 BFGS: 17 17:38:34 -81.061725 3.4922 BFGS: 18 17:38:34 -81.565774 3.4897 BFGS: 19 17:38:34 -82.065642 3.4860 BFGS: 20 17:38:34 -82.561366 3.4812 BFGS: 21 17:38:34 -83.052824 3.4752 BFGS: 22 17:38:34 -83.539713 3.4674 BFGS: 23 17:38:34 -84.021545 3.4570 BFGS: 24 17:38:34 -84.497700 3.4434 BFGS: 25 17:38:34 -84.967657 3.4265 BFGS: 26 17:38:34 -85.431239 3.4062 BFGS: 27 17:38:34 -85.888585 3.3826 BFGS: 28 17:38:34 -86.340004 3.3562 BFGS: 29 17:38:34 -86.785873 3.3272 BFGS: 30 17:38:34 -87.226558 3.2959 BFGS: 31 17:38:34 -87.662399 3.2627 BFGS: 32 17:38:34 -88.093698 3.2283 BFGS: 33 17:38:34 -88.520705 3.1932 BFGS: 34 17:38:34 -88.943652 3.1581 BFGS: 35 17:38:34 -89.362835 3.1241 BFGS: 36 17:38:34 -89.778545 3.0912 BFGS: 37 17:38:34 -90.191011 3.0596 BFGS: 38 17:38:35 -90.600389 3.0293 BFGS: 39 17:38:35 -91.006748 3.0003 BFGS: 40 17:38:35 -91.410064 2.9723 BFGS: 41 17:38:35 -91.810232 2.9451 BFGS: 42 17:38:35 -92.207043 2.9182 BFGS: 43 17:38:35 -92.600204 2.8913 BFGS: 44 17:38:35 -92.989380 2.8642 BFGS: 45 17:38:35 -93.374220 2.8367 BFGS: 46 17:38:35 -93.754387 2.8086 BFGS: 47 17:38:35 -94.129580 2.7801 BFGS: 48 17:38:35 -94.499611 2.7524 BFGS: 49 17:38:35 -94.864437 2.7263 BFGS: 50 17:38:35 -95.224117 2.7021 BFGS: 51 17:38:35 -95.578780 2.6795 BFGS: 52 17:38:35 -95.928592 2.6581 BFGS: 53 17:38:35 -96.273735 2.6373 BFGS: 54 17:38:35 -96.614393 2.6165 BFGS: 55 17:38:35 -96.950729 2.5949 BFGS: 56 17:38:35 -97.282879 2.5726 BFGS: 57 17:38:36 -97.611002 2.5530 BFGS: 58 17:38:36 -97.935133 2.5380 BFGS: 59 17:38:36 -98.255186 2.5279 BFGS: 60 17:38:36 -98.571055 2.5215 BFGS: 61 17:38:36 -98.882719 2.5170 BFGS: 62 17:38:36 -99.190272 2.5124 BFGS: 63 17:38:36 -99.493887 2.5065 BFGS: 64 17:38:36 -99.793772 2.4975 BFGS: 65 17:38:36 -100.090120 2.4844 BFGS: 66 17:38:36 -100.383105 2.4661 BFGS: 67 17:38:36 -100.672869 2.4420 BFGS: 68 17:38:36 -100.959495 2.4108 BFGS: 69 17:38:36 -101.242723 2.3679 BFGS: 70 17:38:36 -101.521992 2.3122 BFGS: 71 17:38:36 -101.796714 2.2436 BFGS: 72 17:38:36 -102.066267 2.1623 BFGS: 73 17:38:36 -102.330016 2.0685 BFGS: 74 17:38:36 -102.587610 1.9639 BFGS: 75 17:38:36 -102.839562 1.8543 BFGS: 76 17:38:37 -103.086489 1.7413 BFGS: 77 17:38:37 -103.328591 1.6259 BFGS: 78 17:38:37 -103.565608 1.5089 BFGS: 79 17:38:37 -103.796935 1.4899 BFGS: 80 17:38:37 -104.021817 1.5002 BFGS: 81 17:38:37 -104.237934 1.5096 BFGS: 82 17:38:37 -104.443671 1.5174 BFGS: 83 17:38:37 -104.638736 1.5231 BFGS: 84 17:38:37 -104.823121 1.5263 BFGS: 85 17:38:37 -104.997117 1.5266 BFGS: 86 17:38:37 -105.161211 1.5243 BFGS: 87 17:38:37 -105.316143 1.5213 BFGS: 88 17:38:37 -105.463142 1.5184 BFGS: 89 17:38:37 -105.602712 1.5161 BFGS: 90 17:38:37 -105.735265 1.5125 BFGS: 91 17:38:38 -105.861365 1.5044 BFGS: 92 17:38:38 -105.981913 1.4896 BFGS: 93 17:38:38 -106.098488 1.4651 BFGS: 94 17:38:38 -106.212470 1.4288 BFGS: 95 17:38:38 -106.324458 1.3796 BFGS: 96 17:38:38 -106.435298 1.3144 BFGS: 97 17:38:38 -106.549040 1.2275 BFGS: 98 17:38:38 -106.671133 1.1095 BFGS: 99 17:38:38 -106.814371 1.0552 BFGS: 100 17:38:38 -107.005227 0.9557 BFGS: 101 17:38:38 -107.127615 0.8865 BFGS: 102 17:38:39 -107.233547 0.8292 BFGS: 103 17:38:39 -107.324760 0.7757 BFGS: 104 17:38:39 -107.398040 0.7230 BFGS: 105 17:38:39 -107.451780 0.6697 BFGS: 106 17:38:39 -107.485787 0.6150 BFGS: 107 17:38:39 -107.501374 0.5570 BFGS: 108 17:38:39 -107.505640 0.5387 BFGS: 109 17:38:40 -107.524106 0.4683 BFGS: 110 17:38:40 -107.546171 0.4491 BFGS: 111 17:38:40 -107.567734 0.4056 BFGS: 112 17:38:40 -107.579685 0.3492 BFGS: 113 17:38:40 -107.589240 0.3473 BFGS: 114 17:38:40 -107.601265 0.3576 BFGS: 115 17:38:40 -107.621273 0.3561 BFGS: 116 17:38:40 -107.643116 0.3283 BFGS: 117 17:38:40 -107.660769 0.2819 BFGS: 118 17:38:41 -107.674743 0.3003 BFGS: 119 17:38:41 -107.692716 0.3799 BFGS: 120 17:38:41 -107.725149 0.4379 BFGS: 121 17:38:41 -107.771724 0.4024 BFGS: 122 17:38:41 -107.801461 0.3051 BFGS: 123 17:38:41 -107.823651 0.2562 BFGS: 124 17:38:41 -107.842000 0.2546 BFGS: 125 17:38:41 -107.859016 0.2438 BFGS: 126 17:38:42 -107.877374 0.2258 BFGS: 127 17:38:42 -107.898729 0.2082 BFGS: 128 17:38:42 -107.921159 0.2810 BFGS: 129 17:38:42 -107.946198 0.3299 BFGS: 130 17:38:42 -107.980487 0.3189 BFGS: 131 17:38:42 -108.009700 0.2934 BFGS: 132 17:38:42 -108.034360 0.2990 BFGS: 133 17:38:42 -108.051044 0.3243 BFGS: 134 17:38:42 -108.064977 0.3038 BFGS: 135 17:38:43 -108.087031 0.2760 BFGS: 136 17:38:43 -108.105222 0.2635 BFGS: 137 17:38:43 -108.123339 0.2544 BFGS: 138 17:38:43 -108.138825 0.2887 BFGS: 139 17:38:43 -108.164169 0.3387 BFGS: 140 17:38:43 -108.200835 0.3873 BFGS: 141 17:38:43 -108.249976 0.3952 BFGS: 142 17:38:43 -108.289259 0.3924 BFGS: 143 17:38:43 -108.321227 0.3704 BFGS: 144 17:38:44 -108.347202 0.3047 BFGS: 145 17:38:44 -108.358028 0.2298 BFGS: 146 17:38:44 -108.368159 0.1314 BFGS: 147 17:38:44 -108.374787 0.1077 BFGS: 148 17:38:44 -108.379784 0.0983 BFGS: 149 17:38:44 -108.385017 0.0683 BFGS: 150 17:38:44 -108.390323 0.0571 BFGS: 151 17:38:44 -108.393250 0.0294 BFGS: 152 17:38:44 -108.394043 0.0124 BFGS: 153 17:38:44 -108.394150 0.0045 BFGS: 154 17:38:45 -108.394169 0.0025 BFGS: 155 17:38:45 -108.394174 0.0008 BFGS: 156 17:38:45 -108.394175 0.0002 BFGS: 157 17:38:45 -108.394175 0.0001 BFGS: 158 17:38:45 -108.394175 0.0000 BFGS: 159 17:38:45 -108.394175 0.0000 BFGS: 160 17:38:45 -108.394175 0.0000 BFGS: 161 17:38:45 -108.394175 0.0000 BFGS: 162 17:38:45 -108.394175 0.0000 BFGS: 163 17:38:45 -108.394175 0.0000 Minimization converged after 163 steps. Maximum force component: 3.213271363453151e-09 eV/Angstrom Maximum stress component: 2.3956996018469657e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[4.07525056e-01 4.07525056e-01 0.00000000e+00] [5.92474944e-01 5.92474944e-01 4.19209472e-33] [9.24749444e-02 9.07525056e-01 5.00000000e-01] [9.07525056e-01 9.24749444e-02 5.00000000e-01] [4.81563341e-01 1.34600865e-01 7.57801738e-33] [5.18436659e-01 8.65399135e-01 0.00000000e+00] [3.65399135e-01 9.81563341e-01 5.00000000e-01] [6.34600865e-01 1.84366586e-02 5.00000000e-01] [1.84366586e-02 6.34600865e-01 5.00000000e-01] [9.81563341e-01 3.65399135e-01 5.00000000e-01] [1.34600865e-01 4.81563341e-01 0.00000000e+00] [8.65399135e-01 5.18436659e-01 2.90221942e-33] [7.76019574e-01 2.74940289e-02 1.73125450e-32] [2.23980426e-01 9.72505971e-01 1.93481295e-33] [4.72505971e-01 2.76019574e-01 5.00000000e-01] [5.27494029e-01 7.23980426e-01 5.00000000e-01] [7.23980426e-01 5.27494029e-01 5.00000000e-01] [2.76019574e-01 4.72505971e-01 5.00000000e-01] [2.74940289e-02 7.76019574e-01 1.93481295e-33] [9.72505971e-01 2.23980426e-01 1.17701121e-32] [2.15781790e-01 2.15781790e-01 2.57666578e-01] [7.84218210e-01 7.84218210e-01 2.57666578e-01] [2.84218210e-01 7.15781790e-01 7.57666578e-01] [7.15781790e-01 2.84218210e-01 7.57666578e-01] [2.84218210e-01 7.15781790e-01 2.42333422e-01] [7.15781790e-01 2.84218210e-01 2.42333422e-01] [2.15781790e-01 2.15781790e-01 7.42333422e-01] [7.84218210e-01 7.84218210e-01 7.42333422e-01]] cellpar = Cell([[8.78829250933771, -5.226360815646276e-35, 6.712367332644713e-32], [-2.5013515661782193e-35, 8.788292509337698, 1.938249373517477e-17], [1.8006335439773039e-31, 1.0270919743474055e-17, 4.777962511936328]]) forces = [[ 5.95589612e-10 5.95589612e-10 1.31358183e-27] [-5.95589612e-10 -5.95589612e-10 -1.31356710e-27] [-5.95589612e-10 5.95589612e-10 1.31356710e-27] [ 5.95589612e-10 -5.95589612e-10 -1.31356710e-27] [-3.54805435e-10 5.26754736e-10 1.16173037e-27] [ 3.54805435e-10 -5.26754736e-10 -1.16175981e-27] [-5.26754736e-10 -3.54805435e-10 -7.82519940e-28] [ 5.26754736e-10 3.54805435e-10 7.82519940e-28] [ 3.54805435e-10 5.26754736e-10 1.16175245e-27] [-3.54805435e-10 -5.26754736e-10 -1.16172301e-27] [ 5.26754736e-10 -3.54805435e-10 -7.82527302e-28] [-5.26754736e-10 3.54805435e-10 7.82519940e-28] [ 3.21327136e-09 1.47471162e-09 3.25246215e-27] [-3.21327136e-09 -1.47471162e-09 -3.25243270e-27] [-1.47471162e-09 3.21327136e-09 7.08683877e-27] [ 1.47471162e-09 -3.21327136e-09 -7.08683877e-27] [-3.21327136e-09 1.47471162e-09 3.25246215e-27] [ 3.21327136e-09 -1.47471162e-09 -3.25246215e-27] [ 1.47471162e-09 3.21327136e-09 7.08683877e-27] [-1.47471162e-09 -3.21327136e-09 -7.08683877e-27] [ 8.26849064e-11 8.26849064e-11 -5.50155766e-10] [-8.26849064e-11 -8.26849064e-11 -5.50155766e-10] [-8.26849064e-11 8.26849064e-11 -5.50155766e-10] [ 8.26849064e-11 -8.26849064e-11 -5.50155766e-10] [-8.26849064e-11 8.26849064e-11 5.50155766e-10] [ 8.26849064e-11 -8.26849064e-11 5.50155766e-10] [ 8.26849064e-11 8.26849064e-11 5.50155766e-10] [-8.26849064e-11 -8.26849064e-11 5.50155766e-10]] stress = [ 2.39569960e-10 2.39569960e-10 8.34172926e-11 7.12507409e-27 -8.09927388e-42 6.46053661e-58] energy per atom = -3.8712205446783328 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0