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 11:24:59 -287.625723 2.0465 BFGS: 1 11:25:00 -288.128276 1.0734 BFGS: 2 11:25:00 -288.342205 0.5927 BFGS: 3 11:25:00 -288.370751 0.5952 BFGS: 4 11:25:00 -288.436605 0.5775 BFGS: 5 11:25:00 -288.463601 0.5542 BFGS: 6 11:25:00 -288.488003 0.5237 BFGS: 7 11:25:00 -288.512839 0.4929 BFGS: 8 11:25:00 -288.539344 0.4674 BFGS: 9 11:25:00 -288.567580 0.4460 BFGS: 10 11:25:00 -288.596716 0.4273 BFGS: 11 11:25:00 -288.626069 0.4107 BFGS: 12 11:25:00 -288.655178 0.3956 BFGS: 13 11:25:00 -288.683793 0.3822 BFGS: 14 11:25:00 -288.711689 0.3701 BFGS: 15 11:25:00 -288.738721 0.3584 BFGS: 16 11:25:01 -288.764933 0.3484 BFGS: 17 11:25:01 -288.790262 0.3399 BFGS: 18 11:25:01 -288.814658 0.3302 BFGS: 19 11:25:01 -288.838222 0.3209 BFGS: 20 11:25:01 -288.860902 0.3123 BFGS: 21 11:25:01 -288.882725 0.3043 BFGS: 22 11:25:01 -288.903713 0.2967 BFGS: 23 11:25:02 -288.923889 0.2897 BFGS: 24 11:25:02 -288.943294 0.2833 BFGS: 25 11:25:03 -288.961957 0.2774 BFGS: 26 11:25:03 -288.979916 0.2718 BFGS: 27 11:25:03 -288.997216 0.2666 BFGS: 28 11:25:03 -289.013906 0.2620 BFGS: 29 11:25:03 -289.029997 0.2570 BFGS: 30 11:25:04 -289.045577 0.2520 BFGS: 31 11:25:04 -289.060672 0.2473 BFGS: 32 11:25:04 -289.075308 0.2430 BFGS: 33 11:25:04 -289.089496 0.2392 BFGS: 34 11:25:04 -289.103296 0.2363 BFGS: 35 11:25:04 -289.116708 0.2336 BFGS: 36 11:25:04 -289.129817 0.2315 BFGS: 37 11:25:04 -289.142591 0.2296 BFGS: 38 11:25:04 -289.155068 0.2279 BFGS: 39 11:25:05 -289.167279 0.2265 BFGS: 40 11:25:05 -289.179271 0.2259 BFGS: 41 11:25:05 -289.191059 0.2254 BFGS: 42 11:25:05 -289.202667 0.2250 BFGS: 43 11:25:05 -289.214134 0.2247 BFGS: 44 11:25:05 -289.225467 0.2233 BFGS: 45 11:25:05 -289.236670 0.2216 BFGS: 46 11:25:06 -289.247718 0.2197 BFGS: 47 11:25:06 -289.258671 0.2185 BFGS: 48 11:25:06 -289.269578 0.2176 BFGS: 49 11:25:06 -289.280489 0.2169 BFGS: 50 11:25:06 -289.291454 0.2164 BFGS: 51 11:25:06 -289.302517 0.2161 BFGS: 52 11:25:07 -289.313706 0.2160 BFGS: 53 11:25:07 -289.325043 0.2161 BFGS: 54 11:25:07 -289.336543 0.2163 BFGS: 55 11:25:07 -289.348217 0.2167 BFGS: 56 11:25:07 -289.360092 0.2173 BFGS: 57 11:25:07 -289.372189 0.2182 BFGS: 58 11:25:07 -289.384513 0.2191 BFGS: 59 11:25:07 -289.397069 0.2202 BFGS: 60 11:25:08 -289.409837 0.2209 BFGS: 61 11:25:08 -289.422708 0.2209 BFGS: 62 11:25:08 -289.435650 0.2209 BFGS: 63 11:25:08 -289.448692 0.2210 BFGS: 64 11:25:08 -289.461868 0.2212 BFGS: 65 11:25:09 -289.475183 0.2213 BFGS: 66 11:25:09 -289.488643 0.2215 BFGS: 67 11:25:09 -289.502249 0.2216 BFGS: 68 11:25:09 -289.516000 0.2215 BFGS: 69 11:25:09 -289.529889 0.2214 BFGS: 70 11:25:09 -289.543971 0.2223 BFGS: 71 11:25:09 -289.558375 0.2237 BFGS: 72 11:25:10 -289.573012 0.2241 BFGS: 73 11:25:10 -289.587792 0.2242 BFGS: 74 11:25:10 -289.602743 0.2242 BFGS: 75 11:25:10 -289.617856 0.2236 BFGS: 76 11:25:11 -289.633011 0.2208 BFGS: 77 11:25:11 -289.648035 0.2176 BFGS: 78 11:25:11 -289.661281 0.2092 BFGS: 79 11:25:11 -289.675898 0.2050 BFGS: 80 11:25:11 -289.690819 0.2029 BFGS: 81 11:25:11 -289.706224 0.2015 BFGS: 82 11:25:12 -289.721838 0.2000 BFGS: 83 11:25:12 -289.737649 0.1984 BFGS: 84 11:25:12 -289.753653 0.1968 BFGS: 85 11:25:12 -289.769907 0.1976 BFGS: 86 11:25:12 -289.786659 0.1994 BFGS: 87 11:25:13 -289.803822 0.2012 BFGS: 88 11:25:13 -289.821357 0.2028 BFGS: 89 11:25:13 -289.839260 0.2043 BFGS: 90 11:25:13 -289.857483 0.2047 BFGS: 91 11:25:13 -289.875912 0.2048 BFGS: 92 11:25:13 -289.894614 0.2047 BFGS: 93 11:25:13 -289.913575 0.2046 BFGS: 94 11:25:13 -289.932790 0.2043 BFGS: 95 11:25:13 -289.952251 0.2041 BFGS: 96 11:25:13 -289.971969 0.2035 BFGS: 97 11:25:14 -289.991914 0.2026 BFGS: 98 11:25:14 -290.012087 0.2015 BFGS: 99 11:25:14 -290.032421 0.2001 BFGS: 100 11:25:14 -290.052909 0.1986 BFGS: 101 11:25:14 -290.073537 0.1969 BFGS: 102 11:25:14 -290.094225 0.1937 BFGS: 103 11:25:15 -290.114795 0.1901 BFGS: 104 11:25:15 -290.135277 0.1864 BFGS: 105 11:25:15 -290.155611 0.1826 BFGS: 106 11:25:15 -290.175785 0.1784 BFGS: 107 11:25:15 -290.195754 0.1736 BFGS: 108 11:25:15 -290.215479 0.1686 BFGS: 109 11:25:15 -290.234914 0.1635 BFGS: 110 11:25:15 -290.254010 0.1581 BFGS: 111 11:25:16 -290.272734 0.1526 BFGS: 112 11:25:16 -290.291073 0.1476 BFGS: 113 11:25:16 -290.309009 0.1425 BFGS: 114 11:25:16 -290.326515 0.1371 BFGS: 115 11:25:16 -290.343541 0.1314 BFGS: 116 11:25:16 -290.360065 0.1263 BFGS: 117 11:25:17 -290.376089 0.1212 BFGS: 118 11:25:17 -290.391629 0.1182 BFGS: 119 11:25:17 -290.406773 0.1161 BFGS: 120 11:25:17 -290.421485 0.1138 BFGS: 121 11:25:17 -290.435725 0.1109 BFGS: 122 11:25:17 -290.449450 0.1074 BFGS: 123 11:25:17 -290.462603 0.1037 BFGS: 124 11:25:18 -290.475136 0.0997 BFGS: 125 11:25:18 -290.486996 0.0949 BFGS: 126 11:25:18 -290.498153 0.0900 BFGS: 127 11:25:18 -290.508574 0.0854 BFGS: 128 11:25:18 -290.518244 0.0807 BFGS: 129 11:25:18 -290.527140 0.0759 BFGS: 130 11:25:19 -290.535260 0.0716 BFGS: 131 11:25:19 -290.542687 0.0682 BFGS: 132 11:25:19 -290.549421 0.0648 BFGS: 133 11:25:19 -290.555455 0.0614 BFGS: 134 11:25:19 -290.560788 0.0580 BFGS: 135 11:25:19 -290.565410 0.0543 BFGS: 136 11:25:20 -290.569292 0.0502 BFGS: 137 11:25:20 -290.572441 0.0460 BFGS: 138 11:25:20 -290.574883 0.0420 BFGS: 139 11:25:20 -290.576655 0.0381 BFGS: 140 11:25:20 -290.577804 0.0344 BFGS: 141 11:25:20 -290.578402 0.0311 BFGS: 142 11:25:20 -290.578581 0.0294 BFGS: 143 11:25:21 -290.578779 0.0279 BFGS: 144 11:25:21 -290.579236 0.0248 BFGS: 145 11:25:21 -290.579768 0.0234 BFGS: 146 11:25:21 -290.580285 0.0246 BFGS: 147 11:25:21 -290.580672 0.0263 BFGS: 148 11:25:22 -290.581088 0.0252 BFGS: 149 11:25:22 -290.581928 0.0216 BFGS: 150 11:25:22 -290.583564 0.0302 BFGS: 151 11:25:22 -290.584788 0.0407 BFGS: 152 11:25:22 -290.585952 0.0422 BFGS: 153 11:25:22 -290.587085 0.0435 BFGS: 154 11:25:22 -290.588201 0.0444 BFGS: 155 11:25:22 -290.589293 0.0456 BFGS: 156 11:25:22 -290.590381 0.0463 BFGS: 157 11:25:22 -290.591449 0.0461 BFGS: 158 11:25:23 -290.592465 0.0457 BFGS: 159 11:25:23 -290.593444 0.0441 BFGS: 160 11:25:23 -290.594356 0.0415 BFGS: 161 11:25:23 -290.595182 0.0384 BFGS: 162 11:25:23 -290.595903 0.0343 BFGS: 163 11:25:23 -290.596513 0.0294 BFGS: 164 11:25:24 -290.597007 0.0239 BFGS: 165 11:25:24 -290.597384 0.0202 BFGS: 166 11:25:24 -290.597646 0.0177 BFGS: 167 11:25:24 -290.597798 0.0140 BFGS: 168 11:25:25 -290.597845 0.0101 BFGS: 169 11:25:25 -290.597867 0.0072 BFGS: 170 11:25:25 -290.597894 0.0019 BFGS: 171 11:25:25 -290.597900 0.0003 BFGS: 172 11:25:25 -290.597901 0.0002 BFGS: 173 11:25:25 -290.597901 0.0002 BFGS: 174 11:25:25 -290.597901 0.0001 BFGS: 175 11:25:25 -290.597901 0.0000 BFGS: 176 11:25:25 -290.597901 0.0000 BFGS: 177 11:25:25 -290.597901 0.0000 BFGS: 178 11:25:26 -290.597901 0.0000 BFGS: 179 11:25:26 -290.597901 0.0000 BFGS: 180 11:25:26 -290.597901 0.0000 BFGS: 181 11:25:26 -290.597901 0.0000 BFGS: 182 11:25:26 -290.597901 0.0000 BFGS: 183 11:25:26 -290.597901 0.0000 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 11:25:29 -277.886669 9.4070 BFGS: 1 11:25:29 -280.248205 4.7090 BFGS: 2 11:25:29 -281.678758 1.6959 BFGS: 3 11:25:29 -281.960269 1.5013 BFGS: 4 11:25:29 -282.073291 1.5678 BFGS: 5 11:25:29 -282.193949 1.5834 BFGS: 6 11:25:29 -282.300889 1.5751 BFGS: 7 11:25:29 -282.399213 1.5607 BFGS: 8 11:25:29 -282.491402 1.5455 BFGS: 9 11:25:29 -282.579256 1.5333 BFGS: 10 11:25:29 -282.664004 1.5223 BFGS: 11 11:25:29 -282.746430 1.5121 BFGS: 12 11:25:29 -282.827146 1.5032 BFGS: 13 11:25:30 -282.906548 1.4948 BFGS: 14 11:25:30 -282.984950 1.4876 BFGS: 15 11:25:30 -283.062562 1.4812 BFGS: 16 11:25:30 -283.139457 1.4738 BFGS: 17 11:25:30 -283.215726 1.4667 BFGS: 18 11:25:30 -283.291453 1.4602 BFGS: 19 11:25:30 -283.366724 1.4546 BFGS: 20 11:25:30 -283.441572 1.4494 BFGS: 21 11:25:30 -283.516056 1.4444 BFGS: 22 11:25:30 -283.590221 1.4398 BFGS: 23 11:25:30 -283.664085 1.4349 BFGS: 24 11:25:30 -283.737645 1.4296 BFGS: 25 11:25:30 -283.810947 1.4244 BFGS: 26 11:25:30 -283.883991 1.4188 BFGS: 27 11:25:30 -283.956706 1.4118 BFGS: 28 11:25:30 -284.029131 1.4047 BFGS: 29 11:25:30 -284.101242 1.3971 BFGS: 30 11:25:30 -284.173008 1.3894 BFGS: 31 11:25:30 -284.244422 1.3816 BFGS: 32 11:25:30 -284.315480 1.3738 BFGS: 33 11:25:30 -284.386177 1.3657 BFGS: 34 11:25:30 -284.456517 1.3577 BFGS: 35 11:25:30 -284.526492 1.3497 BFGS: 36 11:25:30 -284.596082 1.3417 BFGS: 37 11:25:30 -284.665293 1.3337 BFGS: 38 11:25:30 -284.734125 1.3257 BFGS: 39 11:25:30 -284.802579 1.3178 BFGS: 40 11:25:30 -284.870633 1.3091 BFGS: 41 11:25:30 -284.938267 1.2999 BFGS: 42 11:25:30 -285.005486 1.2906 BFGS: 43 11:25:30 -285.072277 1.2813 BFGS: 44 11:25:30 -285.138635 1.2720 BFGS: 45 11:25:30 -285.204559 1.2630 BFGS: 46 11:25:30 -285.270142 1.2555 BFGS: 47 11:25:30 -285.335324 1.2481 BFGS: 48 11:25:30 -285.400169 1.2419 BFGS: 49 11:25:30 -285.464641 1.2338 BFGS: 50 11:25:30 -285.528815 1.2264 BFGS: 51 11:25:30 -285.592639 1.2190 BFGS: 52 11:25:30 -285.656123 1.2118 BFGS: 53 11:25:30 -285.719271 1.2045 BFGS: 54 11:25:30 -285.782086 1.1971 BFGS: 55 11:25:30 -285.844570 1.1896 BFGS: 56 11:25:30 -285.906729 1.1821 BFGS: 57 11:25:30 -285.968556 1.1744 BFGS: 58 11:25:30 -286.030047 1.1667 BFGS: 59 11:25:30 -286.091196 1.1588 BFGS: 60 11:25:30 -286.152000 1.1508 BFGS: 61 11:25:30 -286.212451 1.1427 BFGS: 62 11:25:30 -286.272530 1.1344 BFGS: 63 11:25:30 -286.332226 1.1255 BFGS: 64 11:25:30 -286.391504 1.1159 BFGS: 65 11:25:30 -286.450388 1.1066 BFGS: 66 11:25:30 -286.508883 1.0975 BFGS: 67 11:25:30 -286.566973 1.0881 BFGS: 68 11:25:31 -286.624647 1.0787 BFGS: 69 11:25:31 -286.681894 1.0690 BFGS: 70 11:25:31 -286.738703 1.0592 BFGS: 71 11:25:31 -286.795070 1.0496 BFGS: 72 11:25:31 -286.850987 1.0398 BFGS: 73 11:25:31 -286.906447 1.0299 BFGS: 74 11:25:31 -286.961437 1.0198 BFGS: 75 11:25:31 -287.015938 1.0096 BFGS: 76 11:25:31 -287.069945 0.9996 BFGS: 77 11:25:31 -287.123455 0.9899 BFGS: 78 11:25:31 -287.176463 0.9800 BFGS: 79 11:25:31 -287.228963 0.9700 BFGS: 80 11:25:31 -287.280944 0.9598 BFGS: 81 11:25:31 -287.332356 0.9481 BFGS: 82 11:25:31 -287.383182 0.9355 BFGS: 83 11:25:31 -287.433430 0.9229 BFGS: 84 11:25:31 -287.483082 0.9100 BFGS: 85 11:25:31 -287.532118 0.8970 BFGS: 86 11:25:31 -287.580517 0.8838 BFGS: 87 11:25:31 -287.628267 0.8705 BFGS: 88 11:25:31 -287.675355 0.8573 BFGS: 89 11:25:31 -287.721775 0.8442 BFGS: 90 11:25:31 -287.767509 0.8311 BFGS: 91 11:25:31 -287.812549 0.8179 BFGS: 92 11:25:31 -287.856884 0.8046 BFGS: 93 11:25:31 -287.900549 0.7940 BFGS: 94 11:25:31 -287.943587 0.7851 BFGS: 95 11:25:31 -287.985955 0.7760 BFGS: 96 11:25:31 -288.027671 0.7668 BFGS: 97 11:25:32 -288.068723 0.7566 BFGS: 98 11:25:32 -288.109108 0.7457 BFGS: 99 11:25:32 -288.148828 0.7350 BFGS: 100 11:25:32 -288.187877 0.7244 BFGS: 101 11:25:32 -288.226264 0.7142 BFGS: 102 11:25:32 -288.264000 0.7045 BFGS: 103 11:25:32 -288.301052 0.6946 BFGS: 104 11:25:32 -288.337430 0.6847 BFGS: 105 11:25:32 -288.373137 0.6748 BFGS: 106 11:25:32 -288.408160 0.6643 BFGS: 107 11:25:32 -288.442494 0.6538 BFGS: 108 11:25:32 -288.476142 0.6434 BFGS: 109 11:25:32 -288.509107 0.6331 BFGS: 110 11:25:32 -288.541391 0.6229 BFGS: 111 11:25:32 -288.573000 0.6130 BFGS: 112 11:25:32 -288.603943 0.6032 BFGS: 113 11:25:33 -288.634222 0.5935 BFGS: 114 11:25:33 -288.663840 0.5838 BFGS: 115 11:25:33 -288.692804 0.5746 BFGS: 116 11:25:33 -288.721147 0.5660 BFGS: 117 11:25:33 -288.748884 0.5576 BFGS: 118 11:25:33 -288.776020 0.5492 BFGS: 119 11:25:33 -288.802562 0.5411 BFGS: 120 11:25:33 -288.828518 0.5331 BFGS: 121 11:25:33 -288.853901 0.5257 BFGS: 122 11:25:33 -288.878749 0.5188 BFGS: 123 11:25:33 -288.903074 0.5121 BFGS: 124 11:25:33 -288.926880 0.5055 BFGS: 125 11:25:33 -288.950179 0.4992 BFGS: 126 11:25:33 -288.973044 0.4955 BFGS: 127 11:25:33 -288.995526 0.4925 BFGS: 128 11:25:33 -289.017661 0.4897 BFGS: 129 11:25:33 -289.039446 0.4865 BFGS: 130 11:25:33 -289.060881 0.4831 BFGS: 131 11:25:34 -289.081954 0.4790 BFGS: 132 11:25:34 -289.102666 0.4749 BFGS: 133 11:25:34 -289.122988 0.4701 BFGS: 134 11:25:34 -289.142943 0.4653 BFGS: 135 11:25:34 -289.162535 0.4608 BFGS: 136 11:25:34 -289.181781 0.4564 BFGS: 137 11:25:34 -289.200690 0.4521 BFGS: 138 11:25:34 -289.219276 0.4480 BFGS: 139 11:25:34 -289.237545 0.4438 BFGS: 140 11:25:34 -289.255504 0.4397 BFGS: 141 11:25:34 -289.273168 0.4358 BFGS: 142 11:25:34 -289.290544 0.4317 BFGS: 143 11:25:34 -289.307589 0.4261 BFGS: 144 11:25:34 -289.324308 0.4206 BFGS: 145 11:25:34 -289.340709 0.4151 BFGS: 146 11:25:34 -289.356802 0.4097 BFGS: 147 11:25:34 -289.372585 0.4038 BFGS: 148 11:25:34 -289.388038 0.3974 BFGS: 149 11:25:34 -289.403173 0.3911 BFGS: 150 11:25:34 -289.417992 0.3848 BFGS: 151 11:25:34 -289.432502 0.3785 BFGS: 152 11:25:34 -289.446682 0.3713 BFGS: 153 11:25:34 -289.460522 0.3639 BFGS: 154 11:25:34 -289.474029 0.3568 BFGS: 155 11:25:34 -289.487213 0.3497 BFGS: 156 11:25:34 -289.500078 0.3426 BFGS: 157 11:25:34 -289.512629 0.3356 BFGS: 158 11:25:34 -289.524871 0.3285 BFGS: 159 11:25:35 -289.536813 0.3218 BFGS: 160 11:25:35 -289.548474 0.3152 BFGS: 161 11:25:35 -289.559857 0.3087 BFGS: 162 11:25:35 -289.570968 0.3023 BFGS: 163 11:25:35 -289.581812 0.2958 BFGS: 164 11:25:35 -289.592392 0.2893 BFGS: 165 11:25:35 -289.602713 0.2828 BFGS: 166 11:25:35 -289.612780 0.2764 BFGS: 167 11:25:35 -289.622599 0.2699 BFGS: 168 11:25:35 -289.632173 0.2635 BFGS: 169 11:25:35 -289.641509 0.2571 BFGS: 170 11:25:35 -289.650565 0.2524 BFGS: 171 11:25:35 -289.659333 0.2540 BFGS: 172 11:25:35 -289.667837 0.2556 BFGS: 173 11:25:35 -289.676112 0.2571 BFGS: 174 11:25:35 -289.684189 0.2585 BFGS: 175 11:25:35 -289.692082 0.2596 BFGS: 176 11:25:35 -289.699817 0.2607 BFGS: 177 11:25:35 -289.707395 0.2616 BFGS: 178 11:25:35 -289.714820 0.2625 BFGS: 179 11:25:35 -289.722039 0.2634 BFGS: 180 11:25:35 -289.729036 0.2640 BFGS: 181 11:25:35 -289.735823 0.2644 BFGS: 182 11:25:35 -289.742409 0.2647 BFGS: 183 11:25:35 -289.748802 0.2648 BFGS: 184 11:25:35 -289.755017 0.2647 BFGS: 185 11:25:35 -289.761064 0.2645 BFGS: 186 11:25:35 -289.766956 0.2642 BFGS: 187 11:25:35 -289.772706 0.2637 BFGS: 188 11:25:35 -289.778332 0.2631 BFGS: 189 11:25:35 -289.783851 0.2622 BFGS: 190 11:25:35 -289.789276 0.2611 BFGS: 191 11:25:35 -289.794635 0.2598 BFGS: 192 11:25:35 -289.799950 0.2582 BFGS: 193 11:25:35 -289.805246 0.2563 BFGS: 194 11:25:35 -289.810547 0.2541 BFGS: 195 11:25:35 -289.815880 0.2516 BFGS: 196 11:25:35 -289.821275 0.2487 BFGS: 197 11:25:35 -289.826762 0.2454 BFGS: 198 11:25:35 -289.832378 0.2416 BFGS: 199 11:25:36 -289.838161 0.2372 BFGS: 200 11:25:36 -289.844093 0.2321 BFGS: 201 11:25:36 -289.850210 0.2261 BFGS: 202 11:25:36 -289.856553 0.2195 BFGS: 203 11:25:36 -289.863177 0.2121 BFGS: 204 11:25:36 -289.870151 0.2038 BFGS: 205 11:25:36 -289.877567 0.1944 BFGS: 206 11:25:36 -289.885508 0.1837 BFGS: 207 11:25:36 -289.894127 0.1716 BFGS: 208 11:25:36 -289.903742 0.1577 BFGS: 209 11:25:36 -289.914349 0.1420 BFGS: 210 11:25:36 -289.924836 0.1256 BFGS: 211 11:25:36 -289.934080 0.1089 BFGS: 212 11:25:36 -289.942452 0.0915 BFGS: 213 11:25:36 -289.950463 0.0898 BFGS: 214 11:25:36 -289.958644 0.0916 BFGS: 215 11:25:36 -289.965235 0.0907 BFGS: 216 11:25:36 -289.970459 0.0885 BFGS: 217 11:25:36 -289.975008 0.0833 BFGS: 218 11:25:37 -289.979020 0.0770 BFGS: 219 11:25:37 -289.982590 0.0703 BFGS: 220 11:25:37 -289.985764 0.0633 BFGS: 221 11:25:37 -289.988561 0.0562 BFGS: 222 11:25:37 -289.990993 0.0488 BFGS: 223 11:25:37 -289.993063 0.0413 BFGS: 224 11:25:37 -289.994773 0.0337 BFGS: 225 11:25:37 -289.996122 0.0260 BFGS: 226 11:25:37 -289.997109 0.0181 BFGS: 227 11:25:37 -289.997732 0.0101 BFGS: 228 11:25:37 -289.997990 0.0060 BFGS: 229 11:25:37 -289.998005 0.0050 BFGS: 230 11:25:37 -289.998015 0.0042 BFGS: 231 11:25:37 -289.998027 0.0039 BFGS: 232 11:25:37 -289.998034 0.0039 BFGS: 233 11:25:37 -289.998038 0.0029 BFGS: 234 11:25:38 -289.998040 0.0015 BFGS: 235 11:25:38 -289.998042 0.0008 BFGS: 236 11:25:38 -289.998042 0.0005 BFGS: 237 11:25:38 -289.998042 0.0005 BFGS: 238 11:25:38 -289.998042 0.0004 BFGS: 239 11:25:38 -289.998042 0.0003 BFGS: 240 11:25:38 -289.998042 0.0002 BFGS: 241 11:25:38 -289.998042 0.0002 BFGS: 242 11:25:38 -289.998042 0.0002 BFGS: 243 11:25:38 -289.998042 0.0001 BFGS: 244 11:25:38 -289.998042 0.0000 BFGS: 245 11:25:38 -289.998042 0.0000 BFGS: 246 11:25:38 -289.998042 0.0000 BFGS: 247 11:25:38 -289.998042 0.0000 BFGS: 248 11:25:38 -289.998042 0.0000 BFGS: 249 11:25:38 -289.998042 0.0000 BFGS: 250 11:25:38 -289.998042 0.0000 BFGS: 251 11:25:39 -289.998042 0.0000 BFGS: 252 11:25:39 -289.998042 0.0000 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