element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_j2lm_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['12.7373', '0.29654636', '0.38634658', '0.17897304', '0.59169921', '0.24560526', '0.14195821', '0.45535319', '0.84534931'] Parameter values for parameter set 1: ['13.1572', '0.29582282', '0.38597761', '0.60800398', '0.20719885', '0.55276763', '0.65068562', '0.51951883', '0.15651577'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61365342 0. 0. ] [0.82102696 0.17897304 0. ] [0.40830079 0.59169921 0. ] [0.75439474 0.24560526 0.5 ] [0.68660502 0.14195821 0.84534931]] spacegroup = 177 cell = [[12.7373, 0, 0], [-6.36865, 11.030825375624, 0], [0, 0, 3.7772]] ========================================= Step Time Energy fmax BFGS: 0 09:12:30 -287.625723 2.046514 BFGS: 1 09:12:31 -288.128276 1.073446 BFGS: 2 09:12:31 -288.342205 0.592674 BFGS: 3 09:12:31 -288.370751 0.595168 BFGS: 4 09:12:31 -288.436605 0.577518 BFGS: 5 09:12:31 -288.463601 0.554162 BFGS: 6 09:12:31 -288.488003 0.523705 BFGS: 7 09:12:31 -288.512839 0.492903 BFGS: 8 09:12:31 -288.539344 0.467449 BFGS: 9 09:12:31 -288.567580 0.445967 BFGS: 10 09:12:31 -288.596716 0.427316 BFGS: 11 09:12:31 -288.626069 0.410734 BFGS: 12 09:12:31 -288.655178 0.395647 BFGS: 13 09:12:31 -288.683793 0.382244 BFGS: 14 09:12:31 -288.711689 0.370096 BFGS: 15 09:12:31 -288.738721 0.358383 BFGS: 16 09:12:31 -288.764933 0.348387 BFGS: 17 09:12:31 -288.790262 0.339917 BFGS: 18 09:12:31 -288.814658 0.330156 BFGS: 19 09:12:31 -288.838222 0.320932 BFGS: 20 09:12:31 -288.860902 0.312309 BFGS: 21 09:12:31 -288.882725 0.304260 BFGS: 22 09:12:31 -288.903713 0.296746 BFGS: 23 09:12:31 -288.923889 0.289737 BFGS: 24 09:12:32 -288.943294 0.283319 BFGS: 25 09:12:32 -288.961957 0.277355 BFGS: 26 09:12:32 -288.979916 0.271802 BFGS: 27 09:12:32 -288.997216 0.266649 BFGS: 28 09:12:32 -289.013906 0.262001 BFGS: 29 09:12:32 -289.029997 0.256956 BFGS: 30 09:12:32 -289.045577 0.251990 BFGS: 31 09:12:32 -289.060672 0.247313 BFGS: 32 09:12:32 -289.075308 0.242985 BFGS: 33 09:12:32 -289.089496 0.239233 BFGS: 34 09:12:32 -289.103296 0.236325 BFGS: 35 09:12:32 -289.116708 0.233614 BFGS: 36 09:12:32 -289.129817 0.231494 BFGS: 37 09:12:32 -289.142591 0.229608 BFGS: 38 09:12:32 -289.155068 0.227921 BFGS: 39 09:12:32 -289.167279 0.226454 BFGS: 40 09:12:32 -289.179271 0.225858 BFGS: 41 09:12:32 -289.191059 0.225394 BFGS: 42 09:12:32 -289.202667 0.225034 BFGS: 43 09:12:32 -289.214134 0.224663 BFGS: 44 09:12:32 -289.225467 0.223332 BFGS: 45 09:12:32 -289.236670 0.221562 BFGS: 46 09:12:32 -289.247718 0.219656 BFGS: 47 09:12:32 -289.258671 0.218452 BFGS: 48 09:12:32 -289.269578 0.217623 BFGS: 49 09:12:32 -289.280489 0.216948 BFGS: 50 09:12:32 -289.291454 0.216444 BFGS: 51 09:12:32 -289.302517 0.216135 BFGS: 52 09:12:32 -289.313706 0.216003 BFGS: 53 09:12:32 -289.325043 0.216050 BFGS: 54 09:12:32 -289.336543 0.216266 BFGS: 55 09:12:32 -289.348217 0.216669 BFGS: 56 09:12:33 -289.360092 0.217333 BFGS: 57 09:12:33 -289.372189 0.218160 BFGS: 58 09:12:33 -289.384513 0.219106 BFGS: 59 09:12:33 -289.397069 0.220153 BFGS: 60 09:12:33 -289.409837 0.220880 BFGS: 61 09:12:33 -289.422708 0.220943 BFGS: 62 09:12:33 -289.435650 0.220943 BFGS: 63 09:12:33 -289.448692 0.221031 BFGS: 64 09:12:33 -289.461868 0.221164 BFGS: 65 09:12:33 -289.475183 0.221307 BFGS: 66 09:12:33 -289.488643 0.221456 BFGS: 67 09:12:33 -289.502249 0.221601 BFGS: 68 09:12:33 -289.516000 0.221501 BFGS: 69 09:12:33 -289.529889 0.221438 BFGS: 70 09:12:33 -289.543971 0.222306 BFGS: 71 09:12:33 -289.558375 0.223714 BFGS: 72 09:12:33 -289.573012 0.224094 BFGS: 73 09:12:33 -289.587792 0.224187 BFGS: 74 09:12:33 -289.602743 0.224161 BFGS: 75 09:12:33 -289.617856 0.223579 BFGS: 76 09:12:33 -289.633011 0.220770 BFGS: 77 09:12:33 -289.648035 0.217637 BFGS: 78 09:12:33 -289.661281 0.209242 BFGS: 79 09:12:33 -289.675898 0.205026 BFGS: 80 09:12:33 -289.690819 0.202926 BFGS: 81 09:12:33 -289.706224 0.201503 BFGS: 82 09:12:33 -289.721838 0.199994 BFGS: 83 09:12:33 -289.737649 0.198445 BFGS: 84 09:12:33 -289.753653 0.196827 BFGS: 85 09:12:33 -289.769907 0.197627 BFGS: 86 09:12:33 -289.786659 0.199412 BFGS: 87 09:12:33 -289.803822 0.201169 BFGS: 88 09:12:33 -289.821357 0.202795 BFGS: 89 09:12:33 -289.839260 0.204303 BFGS: 90 09:12:33 -289.857483 0.204716 BFGS: 91 09:12:33 -289.875912 0.204770 BFGS: 92 09:12:33 -289.894614 0.204740 BFGS: 93 09:12:33 -289.913575 0.204585 BFGS: 94 09:12:34 -289.932790 0.204315 BFGS: 95 09:12:34 -289.952251 0.204101 BFGS: 96 09:12:34 -289.971969 0.203510 BFGS: 97 09:12:34 -289.991914 0.202592 BFGS: 98 09:12:34 -290.012087 0.201549 BFGS: 99 09:12:34 -290.032421 0.200142 BFGS: 100 09:12:34 -290.052909 0.198610 BFGS: 101 09:12:34 -290.073537 0.196949 BFGS: 102 09:12:34 -290.094225 0.193691 BFGS: 103 09:12:34 -290.114795 0.190082 BFGS: 104 09:12:34 -290.135277 0.186422 BFGS: 105 09:12:34 -290.155611 0.182599 BFGS: 106 09:12:34 -290.175785 0.178431 BFGS: 107 09:12:34 -290.195754 0.173580 BFGS: 108 09:12:34 -290.215479 0.168621 BFGS: 109 09:12:34 -290.234914 0.163478 BFGS: 110 09:12:34 -290.254010 0.158123 BFGS: 111 09:12:34 -290.272734 0.152577 BFGS: 112 09:12:34 -290.291073 0.147635 BFGS: 113 09:12:34 -290.309009 0.142488 BFGS: 114 09:12:34 -290.326515 0.137125 BFGS: 115 09:12:35 -290.343541 0.131438 BFGS: 116 09:12:35 -290.360065 0.126334 BFGS: 117 09:12:35 -290.376089 0.121211 BFGS: 118 09:12:35 -290.391629 0.118188 BFGS: 119 09:12:35 -290.406773 0.116125 BFGS: 120 09:12:35 -290.421485 0.113807 BFGS: 121 09:12:35 -290.435725 0.110912 BFGS: 122 09:12:35 -290.449450 0.107407 BFGS: 123 09:12:35 -290.462603 0.103671 BFGS: 124 09:12:35 -290.475136 0.099672 BFGS: 125 09:12:35 -290.486996 0.094889 BFGS: 126 09:12:35 -290.498153 0.089970 BFGS: 127 09:12:35 -290.508574 0.085365 BFGS: 128 09:12:35 -290.518244 0.080687 BFGS: 129 09:12:35 -290.527140 0.075898 BFGS: 130 09:12:35 -290.535260 0.071629 BFGS: 131 09:12:35 -290.542687 0.068182 BFGS: 132 09:12:35 -290.549421 0.064800 BFGS: 133 09:12:35 -290.555455 0.061399 BFGS: 134 09:12:35 -290.560788 0.058014 BFGS: 135 09:12:35 -290.565410 0.054308 BFGS: 136 09:12:35 -290.569292 0.050194 BFGS: 137 09:12:35 -290.572441 0.046017 BFGS: 138 09:12:35 -290.574883 0.041972 BFGS: 139 09:12:36 -290.576655 0.038088 BFGS: 140 09:12:36 -290.577804 0.034370 BFGS: 141 09:12:36 -290.578402 0.031052 BFGS: 142 09:12:36 -290.578581 0.029382 BFGS: 143 09:12:36 -290.578779 0.027853 BFGS: 144 09:12:36 -290.579236 0.024776 BFGS: 145 09:12:36 -290.579768 0.023389 BFGS: 146 09:12:36 -290.580285 0.024563 BFGS: 147 09:12:36 -290.580672 0.026256 BFGS: 148 09:12:36 -290.581088 0.025213 BFGS: 149 09:12:36 -290.581928 0.021564 BFGS: 150 09:12:36 -290.583564 0.030170 BFGS: 151 09:12:36 -290.584788 0.040741 BFGS: 152 09:12:36 -290.585952 0.042183 BFGS: 153 09:12:36 -290.587085 0.043529 BFGS: 154 09:12:36 -290.588201 0.044405 BFGS: 155 09:12:36 -290.589293 0.045581 BFGS: 156 09:12:36 -290.590381 0.046265 BFGS: 157 09:12:37 -290.591449 0.046104 BFGS: 158 09:12:37 -290.592465 0.045711 BFGS: 159 09:12:37 -290.593444 0.044148 BFGS: 160 09:12:37 -290.594356 0.041534 BFGS: 161 09:12:37 -290.595182 0.038393 BFGS: 162 09:12:37 -290.595903 0.034281 BFGS: 163 09:12:37 -290.596513 0.029369 BFGS: 164 09:12:37 -290.597007 0.023883 BFGS: 165 09:12:37 -290.597384 0.020223 BFGS: 166 09:12:37 -290.597646 0.017693 BFGS: 167 09:12:37 -290.597798 0.013986 BFGS: 168 09:12:37 -290.597845 0.010133 BFGS: 169 09:12:37 -290.597867 0.007175 BFGS: 170 09:12:37 -290.597894 0.001870 BFGS: 171 09:12:37 -290.597900 0.000289 BFGS: 172 09:12:38 -290.597901 0.000189 BFGS: 173 09:12:38 -290.597901 0.000184 BFGS: 174 09:12:38 -290.597901 0.000119 BFGS: 175 09:12:38 -290.597901 0.000036 BFGS: 176 09:12:38 -290.597901 0.000020 BFGS: 177 09:12:38 -290.597901 0.000008 BFGS: 178 09:12:38 -290.597901 0.000002 BFGS: 179 09:12:38 -290.597901 0.000000 BFGS: 180 09:12:38 -290.597901 0.000000 BFGS: 181 09:12:38 -290.597901 0.000000 BFGS: 182 09:12:38 -290.597901 0.000000 BFGS: 183 09:12:38 -290.597901 0.000000 Minimization converged after 183 steps. Maximum force component: 5.05933898315606e-09 eV/Angstrom Maximum stress component: 5.1248416063156785e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.19895568e-01 2.58514817e-33 3.39514343e-34] [1.00000000e+00 6.19895568e-01 0.00000000e+00] [3.80104432e-01 3.80104432e-01 0.00000000e+00] [3.80104432e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 3.80104432e-01 3.63857251e-34] [6.19895568e-01 6.19895568e-01 2.38146102e-34] [8.00815426e-01 1.99184574e-01 0.00000000e+00] [8.00815426e-01 6.01630852e-01 1.42278653e-35] [3.98369148e-01 1.99184574e-01 0.00000000e+00] [1.99184574e-01 8.00815426e-01 8.57951124e-36] [1.99184574e-01 3.98369148e-01 1.74130791e-36] [6.01630852e-01 8.00815426e-01 1.21370624e-35] [4.16211635e-01 5.83788365e-01 0.00000000e+00] [4.16211635e-01 8.32423271e-01 0.00000000e+00] [1.67576729e-01 5.83788365e-01 3.63189274e-36] [5.83788365e-01 4.16211635e-01 1.14926533e-37] [5.83788365e-01 1.67576729e-01 0.00000000e+00] [8.32423271e-01 4.16211635e-01 1.00928748e-35] [7.53152287e-01 2.46847713e-01 5.00000000e-01] [7.53152287e-01 5.06304574e-01 5.00000000e-01] [4.93695426e-01 2.46847713e-01 5.00000000e-01] [2.46847713e-01 7.53152287e-01 5.00000000e-01] [2.46847713e-01 4.93695426e-01 5.00000000e-01] [5.06304574e-01 7.53152287e-01 5.00000000e-01] [6.72544084e-01 1.30031232e-01 9.35904474e-01] [8.69968768e-01 5.42512853e-01 9.35904474e-01] [4.57487147e-01 3.27455916e-01 9.35904474e-01] [3.27455916e-01 8.69968768e-01 9.35904474e-01] [1.30031232e-01 4.57487147e-01 9.35904474e-01] [5.42512853e-01 6.72544084e-01 9.35904474e-01] [1.30031232e-01 6.72544084e-01 6.40955262e-02] [5.42512853e-01 8.69968768e-01 6.40955262e-02] [3.27455916e-01 4.57487147e-01 6.40955262e-02] [8.69968768e-01 3.27455916e-01 6.40955262e-02] [4.57487147e-01 1.30031232e-01 6.40955262e-02] [6.72544084e-01 5.42512853e-01 6.40955262e-02]] cellpar = Cell([[13.763991533103368, -8.79693667370928e-17, 9.064067483335644e-38], [-6.881995766551684, 11.919966325141441, -7.255193336134402e-37], [-4.850041329262536e-37, 8.046852012596807e-37, 4.6048840468727645]]) forces = [[-3.00640469e-09 1.92022023e-26 1.81630650e-30] [ 1.50320234e-09 -2.60362284e-09 6.05435500e-31] [ 1.50320234e-09 2.60362284e-09 1.21087100e-30] [ 3.00640469e-09 -1.92210087e-26 -1.21087100e-30] [-1.50320234e-09 2.60362284e-09 2.42174200e-30] [-1.50320234e-09 -2.60362284e-09 -1.21087100e-30] [ 2.33609643e-09 -1.34874590e-09 3.63261300e-30] [-4.40132661e-25 2.69749180e-09 -1.53929228e-46] [-2.33609643e-09 -1.34874590e-09 6.15806060e-47] [-2.33609643e-09 1.34874590e-09 -3.02717750e-31] [ 8.43418186e-26 -2.69749180e-09 -3.02717750e-31] [ 2.33609643e-09 1.34874590e-09 2.42174200e-30] [ 4.38151609e-09 -2.52966949e-09 -3.02717750e-30] [-4.77906010e-25 5.05933898e-09 -2.88705287e-46] [-4.38151609e-09 -2.52966949e-09 -7.26522600e-30] [-4.38151609e-09 2.52966949e-09 1.21087100e-30] [ 8.33696853e-25 -5.05933898e-09 -2.42174200e-30] [ 4.38151609e-09 2.52966949e-09 -6.05435500e-30] [ 1.03305312e-09 -5.96433496e-10 -6.62195078e-32] [-4.17538111e-26 1.19286699e-09 1.51358875e-31] [-1.03305312e-09 -5.96433496e-10 3.78397187e-32] [-1.03305312e-09 5.96433496e-10 -1.51358875e-31] [-4.71938994e-26 -1.19286699e-09 6.80695656e-47] [ 1.03305312e-09 5.96433496e-10 7.56794375e-32] [-2.70474225e-09 1.03006054e-09 1.76338577e-09] [ 4.60312528e-10 -2.85740577e-09 1.76338577e-09] [ 2.24442972e-09 1.82734523e-09 1.76338577e-09] [ 2.70474225e-09 -1.03006054e-09 1.76338577e-09] [-4.60312528e-10 2.85740577e-09 1.76338577e-09] [-2.24442972e-09 -1.82734523e-09 1.76338577e-09] [ 2.24442972e-09 -1.82734523e-09 -1.76338577e-09] [-2.70474225e-09 -1.03006054e-09 -1.76338577e-09] [ 4.60312528e-10 2.85740577e-09 -1.76338577e-09] [-2.24442972e-09 1.82734523e-09 -1.76338577e-09] [ 2.70474225e-09 1.03006054e-09 -1.76338577e-09] [-4.60312528e-10 -2.85740577e-09 -1.76338577e-09]] stress = [ 5.12484161e-11 5.12484161e-11 8.77413036e-12 -8.38050090e-48 5.36562811e-48 -3.26506940e-27] energy per atom = -8.072163910575192 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.61402239 0. 0. ] [0.60800398 0.39199602 0. ] [0.20719885 0.79280115 0. ] [0.55276763 0.44723237 0.5 ] [0.51951883 0.86883321 0.15651577]] spacegroup = 177 cell = [[13.1572, 0, 0], [-6.5786, 11.394469442673, 0], [0, 0, 3.8922]] ========================================= Step Time Energy fmax BFGS: 0 09:12:42 -277.886669 9.406959 BFGS: 1 09:12:42 -280.248205 4.709043 BFGS: 2 09:12:42 -281.678758 1.695911 BFGS: 3 09:12:42 -281.960269 1.501301 BFGS: 4 09:12:42 -282.073291 1.567765 BFGS: 5 09:12:42 -282.193949 1.583397 BFGS: 6 09:12:42 -282.300889 1.575064 BFGS: 7 09:12:42 -282.399213 1.560714 BFGS: 8 09:12:42 -282.491402 1.545544 BFGS: 9 09:12:42 -282.579256 1.533285 BFGS: 10 09:12:42 -282.664004 1.522291 BFGS: 11 09:12:42 -282.746430 1.512135 BFGS: 12 09:12:43 -282.827146 1.503186 BFGS: 13 09:12:43 -282.906548 1.494799 BFGS: 14 09:12:43 -282.984950 1.487571 BFGS: 15 09:12:43 -283.062562 1.481239 BFGS: 16 09:12:43 -283.139457 1.473821 BFGS: 17 09:12:43 -283.215726 1.466720 BFGS: 18 09:12:43 -283.291453 1.460164 BFGS: 19 09:12:43 -283.366724 1.454633 BFGS: 20 09:12:43 -283.441572 1.449392 BFGS: 21 09:12:43 -283.516056 1.444441 BFGS: 22 09:12:43 -283.590221 1.439767 BFGS: 23 09:12:43 -283.664085 1.434882 BFGS: 24 09:12:43 -283.737645 1.429597 BFGS: 25 09:12:43 -283.810947 1.424381 BFGS: 26 09:12:43 -283.883991 1.418847 BFGS: 27 09:12:43 -283.956706 1.411801 BFGS: 28 09:12:43 -284.029131 1.404680 BFGS: 29 09:12:43 -284.101242 1.397137 BFGS: 30 09:12:43 -284.173008 1.389360 BFGS: 31 09:12:43 -284.244422 1.381575 BFGS: 32 09:12:43 -284.315480 1.373752 BFGS: 33 09:12:43 -284.386177 1.365716 BFGS: 34 09:12:43 -284.456517 1.357720 BFGS: 35 09:12:43 -284.526492 1.349676 BFGS: 36 09:12:44 -284.596082 1.341674 BFGS: 37 09:12:44 -284.665293 1.333696 BFGS: 38 09:12:44 -284.734125 1.325734 BFGS: 39 09:12:44 -284.802579 1.317777 BFGS: 40 09:12:44 -284.870633 1.309094 BFGS: 41 09:12:44 -284.938267 1.299911 BFGS: 42 09:12:44 -285.005486 1.290641 BFGS: 43 09:12:44 -285.072277 1.281323 BFGS: 44 09:12:44 -285.138635 1.271964 BFGS: 45 09:12:44 -285.204559 1.262964 BFGS: 46 09:12:44 -285.270142 1.255464 BFGS: 47 09:12:44 -285.335324 1.248116 BFGS: 48 09:12:44 -285.400169 1.241853 BFGS: 49 09:12:44 -285.464641 1.233776 BFGS: 50 09:12:44 -285.528815 1.226381 BFGS: 51 09:12:44 -285.592639 1.219026 BFGS: 52 09:12:44 -285.656123 1.211787 BFGS: 53 09:12:44 -285.719271 1.204492 BFGS: 54 09:12:44 -285.782086 1.197100 BFGS: 55 09:12:44 -285.844570 1.189629 BFGS: 56 09:12:45 -285.906729 1.182065 BFGS: 57 09:12:45 -285.968556 1.174408 BFGS: 58 09:12:45 -286.030047 1.166653 BFGS: 59 09:12:45 -286.091196 1.158798 BFGS: 60 09:12:45 -286.152000 1.150837 BFGS: 61 09:12:45 -286.212451 1.142726 BFGS: 62 09:12:45 -286.272530 1.134397 BFGS: 63 09:12:45 -286.332226 1.125503 BFGS: 64 09:12:45 -286.391504 1.115903 BFGS: 65 09:12:45 -286.450388 1.106627 BFGS: 66 09:12:45 -286.508883 1.097462 BFGS: 67 09:12:45 -286.566973 1.088135 BFGS: 68 09:12:45 -286.624647 1.078653 BFGS: 69 09:12:45 -286.681894 1.069017 BFGS: 70 09:12:45 -286.738703 1.059227 BFGS: 71 09:12:45 -286.795070 1.049553 BFGS: 72 09:12:45 -286.850987 1.039803 BFGS: 73 09:12:45 -286.906447 1.029891 BFGS: 74 09:12:45 -286.961437 1.019818 BFGS: 75 09:12:45 -287.015938 1.009588 BFGS: 76 09:12:45 -287.069945 0.999596 BFGS: 77 09:12:45 -287.123455 0.989862 BFGS: 78 09:12:46 -287.176463 0.980023 BFGS: 79 09:12:46 -287.228963 0.970030 BFGS: 80 09:12:46 -287.280944 0.959799 BFGS: 81 09:12:46 -287.332356 0.948080 BFGS: 82 09:12:46 -287.383182 0.935532 BFGS: 83 09:12:46 -287.433430 0.922856 BFGS: 84 09:12:46 -287.483082 0.910031 BFGS: 85 09:12:46 -287.532118 0.897034 BFGS: 86 09:12:46 -287.580517 0.883821 BFGS: 87 09:12:46 -287.628267 0.870489 BFGS: 88 09:12:46 -287.675355 0.857289 BFGS: 89 09:12:46 -287.721775 0.844233 BFGS: 90 09:12:46 -287.767509 0.831098 BFGS: 91 09:12:46 -287.812549 0.817890 BFGS: 92 09:12:46 -287.856884 0.804623 BFGS: 93 09:12:46 -287.900549 0.793951 BFGS: 94 09:12:46 -287.943587 0.785131 BFGS: 95 09:12:46 -287.985955 0.776034 BFGS: 96 09:12:46 -288.027671 0.766803 BFGS: 97 09:12:46 -288.068723 0.756595 BFGS: 98 09:12:46 -288.109108 0.745710 BFGS: 99 09:12:47 -288.148828 0.735041 BFGS: 100 09:12:47 -288.187877 0.724398 BFGS: 101 09:12:47 -288.226264 0.714248 BFGS: 102 09:12:47 -288.264000 0.704463 BFGS: 103 09:12:47 -288.301052 0.694555 BFGS: 104 09:12:47 -288.337430 0.684701 BFGS: 105 09:12:47 -288.373137 0.674775 BFGS: 106 09:12:47 -288.408160 0.664253 BFGS: 107 09:12:47 -288.442494 0.653803 BFGS: 108 09:12:47 -288.476142 0.643432 BFGS: 109 09:12:47 -288.509107 0.633143 BFGS: 110 09:12:47 -288.541391 0.622945 BFGS: 111 09:12:47 -288.573000 0.612984 BFGS: 112 09:12:47 -288.603943 0.603180 BFGS: 113 09:12:47 -288.634222 0.593484 BFGS: 114 09:12:47 -288.663840 0.583844 BFGS: 115 09:12:47 -288.692804 0.574646 BFGS: 116 09:12:48 -288.721147 0.566041 BFGS: 117 09:12:48 -288.748884 0.557571 BFGS: 118 09:12:48 -288.776020 0.549244 BFGS: 119 09:12:48 -288.802562 0.541070 BFGS: 120 09:12:48 -288.828518 0.533054 BFGS: 121 09:12:48 -288.853901 0.525666 BFGS: 122 09:12:48 -288.878749 0.518844 BFGS: 123 09:12:48 -288.903074 0.512138 BFGS: 124 09:12:48 -288.926880 0.505547 BFGS: 125 09:12:48 -288.950179 0.499211 BFGS: 126 09:12:48 -288.973044 0.495536 BFGS: 127 09:12:48 -288.995526 0.492536 BFGS: 128 09:12:48 -289.017661 0.489666 BFGS: 129 09:12:48 -289.039446 0.486503 BFGS: 130 09:12:48 -289.060881 0.483073 BFGS: 131 09:12:48 -289.081954 0.478963 BFGS: 132 09:12:48 -289.102666 0.474929 BFGS: 133 09:12:49 -289.122988 0.470054 BFGS: 134 09:12:49 -289.142943 0.465324 BFGS: 135 09:12:49 -289.162535 0.460761 BFGS: 136 09:12:49 -289.181781 0.456352 BFGS: 137 09:12:49 -289.200690 0.452108 BFGS: 138 09:12:49 -289.219276 0.448021 BFGS: 139 09:12:49 -289.237545 0.443816 BFGS: 140 09:12:49 -289.255504 0.439729 BFGS: 141 09:12:49 -289.273168 0.435789 BFGS: 142 09:12:49 -289.290544 0.431684 BFGS: 143 09:12:49 -289.307589 0.426105 BFGS: 144 09:12:49 -289.324308 0.420566 BFGS: 145 09:12:49 -289.340709 0.415095 BFGS: 146 09:12:49 -289.356802 0.409677 BFGS: 147 09:12:49 -289.372585 0.403775 BFGS: 148 09:12:49 -289.388038 0.397445 BFGS: 149 09:12:49 -289.403173 0.391126 BFGS: 150 09:12:49 -289.417992 0.384816 BFGS: 151 09:12:50 -289.432502 0.378514 BFGS: 152 09:12:50 -289.446682 0.371273 BFGS: 153 09:12:50 -289.460522 0.363947 BFGS: 154 09:12:50 -289.474029 0.356775 BFGS: 155 09:12:50 -289.487213 0.349693 BFGS: 156 09:12:50 -289.500078 0.342621 BFGS: 157 09:12:50 -289.512629 0.335558 BFGS: 158 09:12:50 -289.524871 0.328506 BFGS: 159 09:12:50 -289.536813 0.321762 BFGS: 160 09:12:50 -289.548474 0.315244 BFGS: 161 09:12:50 -289.559857 0.308744 BFGS: 162 09:12:50 -289.570968 0.302263 BFGS: 163 09:12:50 -289.581812 0.295798 BFGS: 164 09:12:50 -289.592392 0.289293 BFGS: 165 09:12:51 -289.602713 0.282813 BFGS: 166 09:12:51 -289.612780 0.276362 BFGS: 167 09:12:51 -289.622599 0.269925 BFGS: 168 09:12:51 -289.632173 0.263503 BFGS: 169 09:12:51 -289.641509 0.257094 BFGS: 170 09:12:51 -289.650565 0.252357 BFGS: 171 09:12:51 -289.659333 0.254018 BFGS: 172 09:12:51 -289.667837 0.255605 BFGS: 173 09:12:51 -289.676112 0.257107 BFGS: 174 09:12:51 -289.684189 0.258478 BFGS: 175 09:12:51 -289.692082 0.259632 BFGS: 176 09:12:51 -289.699817 0.260658 BFGS: 177 09:12:51 -289.707395 0.261633 BFGS: 178 09:12:51 -289.714820 0.262544 BFGS: 179 09:12:51 -289.722039 0.263380 BFGS: 180 09:12:52 -289.729036 0.263999 BFGS: 181 09:12:52 -289.735823 0.264393 BFGS: 182 09:12:52 -289.742409 0.264660 BFGS: 183 09:12:52 -289.748802 0.264800 BFGS: 184 09:12:52 -289.755017 0.264748 BFGS: 185 09:12:52 -289.761064 0.264544 BFGS: 186 09:12:52 -289.766956 0.264230 BFGS: 187 09:12:52 -289.772706 0.263749 BFGS: 188 09:12:52 -289.778332 0.263095 BFGS: 189 09:12:52 -289.783851 0.262185 BFGS: 190 09:12:52 -289.789276 0.261123 BFGS: 191 09:12:52 -289.794635 0.259808 BFGS: 192 09:12:52 -289.799950 0.258215 BFGS: 193 09:12:52 -289.805246 0.256325 BFGS: 194 09:12:52 -289.810547 0.254119 BFGS: 195 09:12:52 -289.815880 0.251574 BFGS: 196 09:12:52 -289.821275 0.248665 BFGS: 197 09:12:52 -289.826762 0.245366 BFGS: 198 09:12:52 -289.832378 0.241634 BFGS: 199 09:12:52 -289.838161 0.237185 BFGS: 200 09:12:52 -289.844093 0.232101 BFGS: 201 09:12:52 -289.850210 0.226129 BFGS: 202 09:12:52 -289.856553 0.219471 BFGS: 203 09:12:53 -289.863177 0.212055 BFGS: 204 09:12:53 -289.870151 0.203770 BFGS: 205 09:12:53 -289.877567 0.194360 BFGS: 206 09:12:53 -289.885508 0.183714 BFGS: 207 09:12:53 -289.894127 0.171624 BFGS: 208 09:12:53 -289.903742 0.157742 BFGS: 209 09:12:53 -289.914349 0.142029 BFGS: 210 09:12:53 -289.924836 0.125598 BFGS: 211 09:12:53 -289.934080 0.108906 BFGS: 212 09:12:53 -289.942452 0.091488 BFGS: 213 09:12:53 -289.950463 0.089810 BFGS: 214 09:12:53 -289.958644 0.091628 BFGS: 215 09:12:53 -289.965235 0.090725 BFGS: 216 09:12:53 -289.970459 0.088528 BFGS: 217 09:12:53 -289.975008 0.083340 BFGS: 218 09:12:53 -289.979020 0.076974 BFGS: 219 09:12:53 -289.982590 0.070299 BFGS: 220 09:12:53 -289.985764 0.063349 BFGS: 221 09:12:53 -289.988561 0.056185 BFGS: 222 09:12:53 -289.990993 0.048840 BFGS: 223 09:12:53 -289.993063 0.041344 BFGS: 224 09:12:53 -289.994773 0.033711 BFGS: 225 09:12:53 -289.996122 0.025955 BFGS: 226 09:12:53 -289.997109 0.018077 BFGS: 227 09:12:53 -289.997732 0.010075 BFGS: 228 09:12:53 -289.997990 0.005991 BFGS: 229 09:12:53 -289.998005 0.005044 BFGS: 230 09:12:53 -289.998015 0.004203 BFGS: 231 09:12:53 -289.998027 0.003924 BFGS: 232 09:12:53 -289.998034 0.003875 BFGS: 233 09:12:53 -289.998038 0.002941 BFGS: 234 09:12:53 -289.998040 0.001537 BFGS: 235 09:12:53 -289.998042 0.000754 BFGS: 236 09:12:53 -289.998042 0.000498 BFGS: 237 09:12:53 -289.998042 0.000468 BFGS: 238 09:12:53 -289.998042 0.000390 BFGS: 239 09:12:54 -289.998042 0.000264 BFGS: 240 09:12:54 -289.998042 0.000212 BFGS: 241 09:12:54 -289.998042 0.000207 BFGS: 242 09:12:54 -289.998042 0.000165 BFGS: 243 09:12:54 -289.998042 0.000096 BFGS: 244 09:12:54 -289.998042 0.000036 BFGS: 245 09:12:54 -289.998042 0.000019 BFGS: 246 09:12:54 -289.998042 0.000011 BFGS: 247 09:12:54 -289.998042 0.000006 BFGS: 248 09:12:54 -289.998042 0.000002 BFGS: 249 09:12:54 -289.998042 0.000000 BFGS: 250 09:12:54 -289.998042 0.000000 BFGS: 251 09:12:54 -289.998042 0.000000 BFGS: 252 09:12:54 -289.998042 0.000000 Minimization converged after 252 steps. Maximum force component: 8.239016665229806e-09 eV/Angstrom Maximum stress component: 1.9144615469473836e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.19434547e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 6.19434547e-01 0.00000000e+00] [3.80565453e-01 3.80565453e-01 0.00000000e+00] [3.80565453e-01 0.00000000e+00 9.84696216e-35] [1.00000000e+00 3.80565453e-01 1.69792471e-34] [6.19434547e-01 6.19434547e-01 0.00000000e+00] [5.90024138e-01 4.09975862e-01 1.78970036e-35] [5.90024138e-01 1.80048277e-01 5.15916834e-35] [8.19951723e-01 4.09975862e-01 7.77162903e-35] [4.09975862e-01 5.90024138e-01 2.02890971e-35] [4.09975862e-01 8.19951723e-01 9.26283052e-37] [1.80048277e-01 5.90024138e-01 6.36972293e-35] [2.07764668e-01 7.92235332e-01 0.00000000e+00] [2.07764668e-01 4.15529337e-01 9.07436242e-35] [5.84470663e-01 7.92235332e-01 0.00000000e+00] [7.92235332e-01 2.07764668e-01 3.90348018e-35] [7.92235332e-01 5.84470663e-01 0.00000000e+00] [4.15529337e-01 2.07764668e-01 6.29647283e-35] [5.59756121e-01 4.40243879e-01 5.00000000e-01] [5.59756121e-01 1.19512242e-01 5.00000000e-01] [8.80487758e-01 4.40243879e-01 5.00000000e-01] [4.40243879e-01 5.59756121e-01 5.00000000e-01] [4.40243879e-01 8.80487758e-01 5.00000000e-01] [1.19512242e-01 5.59756121e-01 5.00000000e-01] [5.36436514e-01 8.72343613e-01 6.23855371e-02] [1.27656387e-01 6.64092901e-01 6.23855371e-02] [3.35907099e-01 4.63563486e-01 6.23855371e-02] [4.63563486e-01 1.27656387e-01 6.23855371e-02] [8.72343613e-01 3.35907099e-01 6.23855371e-02] [6.64092901e-01 5.36436514e-01 6.23855371e-02] [8.72343613e-01 5.36436514e-01 9.37614463e-01] [6.64092901e-01 1.27656387e-01 9.37614463e-01] [4.63563486e-01 3.35907099e-01 9.37614463e-01] [1.27656387e-01 4.63563486e-01 9.37614463e-01] [3.35907099e-01 8.72343613e-01 9.37614463e-01] [5.36436514e-01 6.64092901e-01 9.37614463e-01]] cellpar = Cell([[13.814053965829693, -1.1581308552914894e-17, -4.773094601044421e-37], [-6.9070269829148465, 11.963321663657704, -5.661647611651269e-37], [5.590275694897137e-38, -8.100092296007817e-37, 4.935567765074497]]) forces = [[-3.70596579e-09 3.10697594e-27 2.59565097e-30] [ 1.85298289e-09 -3.20946052e-09 1.03826039e-29] [ 1.85298289e-09 3.20946052e-09 1.03826039e-29] [ 3.70596579e-09 -3.15730872e-27 -2.59565097e-30] [-1.85298289e-09 3.20946052e-09 1.03826039e-29] [-1.85298289e-09 -3.20946052e-09 -1.13559730e-30] [-6.06199943e-09 3.49989700e-09 -1.29782548e-30] [-1.10321798e-25 -6.99979401e-09 1.29782548e-30] [ 6.06199943e-09 3.49989700e-09 -4.44908730e-46] [ 6.06199943e-09 -3.49989700e-09 5.84021468e-30] [-2.68896303e-27 6.99979401e-09 2.59565097e-30] [-6.06199943e-09 -3.49989700e-09 1.94673823e-30] [ 7.13519773e-09 -4.11950833e-09 -3.89347645e-30] [-5.27463332e-25 8.23901667e-09 2.59565097e-30] [-7.13519773e-09 -4.11950833e-09 -5.51575831e-30] [-7.13519773e-09 4.11950833e-09 -5.19130194e-30] [-2.99717280e-25 -8.23901667e-09 -4.54238920e-30] [ 7.13519773e-09 4.11950833e-09 -5.23674045e-46] [-5.44552909e-11 3.14397768e-11 9.73369114e-31] [ 8.24360847e-27 -6.28795537e-11 -2.23063755e-31] [ 5.44552909e-11 3.14397768e-11 -3.99664081e-48] [ 5.44552909e-11 -3.14397768e-11 2.33512975e-49] [-2.66415650e-27 6.28795537e-11 3.44734894e-31] [-5.44552909e-11 -3.14397768e-11 3.24456371e-30] [-3.55688774e-09 3.34715386e-10 -4.02239317e-09] [ 1.48857184e-09 -3.24771284e-09 -4.02239317e-09] [ 2.06831590e-09 2.91299745e-09 -4.02239317e-09] [ 3.55688774e-09 -3.34715386e-10 -4.02239317e-09] [-1.48857184e-09 3.24771284e-09 -4.02239317e-09] [-2.06831590e-09 -2.91299745e-09 -4.02239317e-09] [ 2.06831590e-09 -2.91299745e-09 4.02239317e-09] [-3.55688774e-09 -3.34715386e-10 4.02239317e-09] [ 1.48857184e-09 3.24771284e-09 4.02239317e-09] [-2.06831590e-09 2.91299745e-09 4.02239317e-09] [ 3.55688774e-09 3.34715386e-10 4.02239317e-09] [-1.48857184e-09 -3.24771284e-09 4.02239317e-09]] stress = [ 1.91446155e-10 1.91446155e-10 4.52455437e-11 2.88398215e-47 -2.55312353e-48 4.44310353e-27] energy per atom = -8.055501173169716 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1