element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_36_2a5b_2a2b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['14.0669', '1.2555645', '0.36251768', '0.65380127', '0.076896279', '0.69604197', '0.5771532', '0.72626998', '0.27567464', '0.62365751', '0.77482174', '0.72757319', '0.98080995', '0.54113515', '0.77204815', '0.12088756', '0.68234935', '0.59305535', '0.071862971', '0.72132696', '0.72895015', '0.25693278', '0.87809698', '0.59318281', '0.27843408', '0.22910884', '0.70459424', '0.048861868', '0.7462678', '0.29456277', '0.71077861', '0.66944199'] Parameter values for parameter set 1: ['14.1557', '1.2501819', '0.36594446', '0.66018274', '0.38902952', '0.68950304', '0.88944865', '0.72727407', '0.17510359', '0.62259511', '0.67482077', '0.72861335', '0.98472657', '0.50349747', '0.76846371', '0.12257334', '0.6647878', '0.592348', '0.069434709', '0.70638341', '0.24578123', '0.76372163', '0.49500808', '0.59221949', '0.28071631', '0.20777804', '0.70402684', '0.048424607', '0.71906753', '0.29379793', '0.71065653', '0.7142764'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.65380127 0.07689628] [0. 0.69604197 0.5771532 ] [0.72757319 0.98080995 0.54113515] [0.77204815 0.12088756 0.68234935] [0.59305535 0.07186297 0.72132696] [0.72895015 0.25693278 0.87809698] [0.59318281 0.27843408 0.22910884] [0. 0.72626998 0.27567464] [0. 0.62365751 0.77482174] [0.70459424 0.04886187 0.7462678 ] [0.29456277 0.71077861 0.66944199]] spacegroup = 36 cell = [[14.0669, 0, 0], [0, 17.6619, 0], [0, 0, 5.0995]] ========================================= Step Time Energy fmax BFGS: 0 09:22:47 -647.916610 1.0194 BFGS: 1 09:22:47 -648.271917 0.6789 BFGS: 2 09:22:47 -648.499037 0.5464 BFGS: 3 09:22:47 -648.571371 0.4992 BFGS: 4 09:22:47 -648.643413 0.4574 BFGS: 5 09:22:47 -648.695442 0.4480 BFGS: 6 09:22:47 -648.768906 0.4517 BFGS: 7 09:22:47 -648.834820 0.4664 BFGS: 8 09:22:47 -648.899735 0.4822 BFGS: 9 09:22:47 -648.964478 0.4964 BFGS: 10 09:22:47 -649.028938 0.5084 BFGS: 11 09:22:47 -649.093000 0.5195 BFGS: 12 09:22:47 -649.156539 0.5403 BFGS: 13 09:22:47 -649.219418 0.5595 BFGS: 14 09:22:47 -649.281504 0.5766 BFGS: 15 09:22:47 -649.342826 0.5924 BFGS: 16 09:22:47 -649.403310 0.6069 BFGS: 17 09:22:47 -649.462963 0.6200 BFGS: 18 09:22:47 -649.521802 0.6317 BFGS: 19 09:22:47 -649.579885 0.6419 BFGS: 20 09:22:47 -649.637285 0.6505 BFGS: 21 09:22:47 -649.694141 0.6580 BFGS: 22 09:22:47 -649.750362 0.6644 BFGS: 23 09:22:47 -649.805885 0.6696 BFGS: 24 09:22:47 -649.860786 0.6739 BFGS: 25 09:22:47 -649.915073 0.6776 BFGS: 26 09:22:47 -649.968704 0.6797 BFGS: 27 09:22:47 -650.021699 0.6803 BFGS: 28 09:22:47 -650.073989 0.6800 BFGS: 29 09:22:47 -650.125541 0.6788 BFGS: 30 09:22:47 -650.176336 0.6768 BFGS: 31 09:22:47 -650.226267 0.6741 BFGS: 32 09:22:47 -650.275361 0.6698 BFGS: 33 09:22:47 -650.323647 0.6626 BFGS: 34 09:22:47 -650.371248 0.6545 BFGS: 35 09:22:47 -650.418004 0.6454 BFGS: 36 09:22:47 -650.463887 0.6355 BFGS: 37 09:22:47 -650.508821 0.6247 BFGS: 38 09:22:47 -650.552768 0.6130 BFGS: 39 09:22:47 -650.595680 0.6006 BFGS: 40 09:22:47 -650.637471 0.5872 BFGS: 41 09:22:47 -650.678176 0.5734 BFGS: 42 09:22:47 -650.717691 0.5590 BFGS: 43 09:22:47 -650.755916 0.5434 BFGS: 44 09:22:47 -650.792894 0.5267 BFGS: 45 09:22:47 -650.828567 0.5094 BFGS: 46 09:22:47 -650.862862 0.4914 BFGS: 47 09:22:47 -650.895720 0.4727 BFGS: 48 09:22:47 -650.927105 0.4533 BFGS: 49 09:22:47 -650.957005 0.4335 BFGS: 50 09:22:47 -650.985357 0.4126 BFGS: 51 09:22:47 -651.012199 0.3912 BFGS: 52 09:22:47 -651.037472 0.3690 BFGS: 53 09:22:47 -651.061116 0.3463 BFGS: 54 09:22:47 -651.083141 0.3231 BFGS: 55 09:22:47 -651.103528 0.2998 BFGS: 56 09:22:47 -651.122246 0.2761 BFGS: 57 09:22:47 -651.139337 0.2521 BFGS: 58 09:22:48 -651.154818 0.2276 BFGS: 59 09:22:48 -651.168739 0.2027 BFGS: 60 09:22:48 -651.181175 0.1776 BFGS: 61 09:22:48 -651.192185 0.1518 BFGS: 62 09:22:48 -651.201875 0.1254 BFGS: 63 09:22:48 -651.210434 0.1294 BFGS: 64 09:22:48 -651.218146 0.1408 BFGS: 65 09:22:48 -651.225626 0.1515 BFGS: 66 09:22:48 -651.234312 0.1602 BFGS: 67 09:22:48 -651.242631 0.1579 BFGS: 68 09:22:48 -651.253233 0.1419 BFGS: 69 09:22:48 -651.258078 0.1259 BFGS: 70 09:22:48 -651.260349 0.1100 BFGS: 71 09:22:48 -651.260890 0.1057 BFGS: 72 09:22:48 -651.262042 0.0977 BFGS: 73 09:22:48 -651.263681 0.0877 BFGS: 74 09:22:48 -651.266245 0.0735 BFGS: 75 09:22:48 -651.268531 0.0628 BFGS: 76 09:22:48 -651.270488 0.0562 BFGS: 77 09:22:48 -651.272335 0.0516 BFGS: 78 09:22:48 -651.275091 0.0452 BFGS: 79 09:22:48 -651.277920 0.0349 BFGS: 80 09:22:48 -651.280053 0.0325 BFGS: 81 09:22:48 -651.280944 0.0313 BFGS: 82 09:22:48 -651.281571 0.0269 BFGS: 83 09:22:48 -651.282506 0.0260 BFGS: 84 09:22:48 -651.284187 0.0369 BFGS: 85 09:22:48 -651.286859 0.0522 BFGS: 86 09:22:48 -651.290045 0.0606 BFGS: 87 09:22:48 -651.293354 0.0605 BFGS: 88 09:22:48 -651.296549 0.0494 BFGS: 89 09:22:48 -651.299188 0.0361 BFGS: 90 09:22:48 -651.300357 0.0438 BFGS: 91 09:22:48 -651.301364 0.0410 BFGS: 92 09:22:48 -651.301990 0.0287 BFGS: 93 09:22:48 -651.302683 0.0311 BFGS: 94 09:22:48 -651.303296 0.0307 BFGS: 95 09:22:48 -651.303788 0.0250 BFGS: 96 09:22:48 -651.304120 0.0214 BFGS: 97 09:22:48 -651.304328 0.0214 BFGS: 98 09:22:48 -651.304434 0.0186 BFGS: 99 09:22:48 -651.304486 0.0156 BFGS: 100 09:22:48 -651.304528 0.0168 BFGS: 101 09:22:48 -651.304589 0.0185 BFGS: 102 09:22:48 -651.304667 0.0202 BFGS: 103 09:22:48 -651.304742 0.0209 BFGS: 104 09:22:48 -651.304798 0.0205 BFGS: 105 09:22:48 -651.304850 0.0195 BFGS: 106 09:22:48 -651.304919 0.0182 BFGS: 107 09:22:48 -651.305021 0.0166 BFGS: 108 09:22:48 -651.305169 0.0148 BFGS: 109 09:22:48 -651.305376 0.0178 BFGS: 110 09:22:48 -651.305645 0.0198 BFGS: 111 09:22:48 -651.305943 0.0177 BFGS: 112 09:22:48 -651.306188 0.0124 BFGS: 113 09:22:48 -651.306325 0.0111 BFGS: 114 09:22:48 -651.306391 0.0064 BFGS: 115 09:22:48 -651.306422 0.0042 BFGS: 116 09:22:48 -651.306438 0.0032 BFGS: 117 09:22:48 -651.306445 0.0024 BFGS: 118 09:22:48 -651.306449 0.0019 BFGS: 119 09:22:48 -651.306451 0.0011 BFGS: 120 09:22:48 -651.306452 0.0012 BFGS: 121 09:22:48 -651.306453 0.0010 BFGS: 122 09:22:48 -651.306453 0.0006 BFGS: 123 09:22:48 -651.306453 0.0006 BFGS: 124 09:22:48 -651.306453 0.0007 BFGS: 125 09:22:48 -651.306454 0.0008 BFGS: 126 09:22:48 -651.306454 0.0011 BFGS: 127 09:22:48 -651.306455 0.0010 BFGS: 128 09:22:48 -651.306455 0.0009 BFGS: 129 09:22:49 -651.306456 0.0007 BFGS: 130 09:22:49 -651.306456 0.0004 BFGS: 131 09:22:49 -651.306456 0.0001 BFGS: 132 09:22:49 -651.306456 0.0000 BFGS: 133 09:22:49 -651.306456 0.0000 BFGS: 134 09:22:49 -651.306456 0.0000 BFGS: 135 09:22:49 -651.306456 0.0000 BFGS: 136 09:22:49 -651.306456 0.0000 BFGS: 137 09:22:49 -651.306456 0.0000 BFGS: 138 09:22:49 -651.306456 0.0000 BFGS: 139 09:22:49 -651.306456 0.0000 BFGS: 140 09:22:49 -651.306456 0.0000 Minimization converged after 140 steps. Maximum force component: 4.37456768465766e-09 eV/Angstrom Maximum stress component: 3.9560528370442476e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.41160993e-01 1.22331040e-01] [0.00000000e+00 3.58839007e-01 6.22331040e-01] [5.00000000e-01 1.41160993e-01 1.22331040e-01] [5.00000000e-01 8.58839007e-01 6.22331040e-01] [0.00000000e+00 6.99433147e-01 6.22052917e-01] [3.98189528e-36 3.00566853e-01 1.22052917e-01] [5.00000000e-01 1.99433147e-01 6.22052917e-01] [5.00000000e-01 8.00566853e-01 1.22052917e-01] [7.26623398e-01 9.70521632e-01 5.83295147e-01] [2.73376602e-01 2.94783681e-02 8.32951474e-02] [7.26623398e-01 2.94783681e-02 8.32951474e-02] [2.73376602e-01 9.70521632e-01 5.83295147e-01] [2.26623398e-01 4.70521632e-01 5.83295147e-01] [7.73376602e-01 5.29478368e-01 8.32951474e-02] [2.26623398e-01 5.29478368e-01 8.32951474e-02] [7.73376602e-01 4.70521632e-01 5.83295147e-01] [7.74486066e-01 1.19129542e-01 6.61042746e-01] [2.25513934e-01 8.80870458e-01 1.61042746e-01] [7.74486066e-01 8.80870458e-01 1.61042746e-01] [2.25513934e-01 1.19129542e-01 6.61042746e-01] [2.74486066e-01 6.19129542e-01 6.61042746e-01] [7.25513934e-01 3.80870458e-01 1.61042746e-01] [2.74486066e-01 3.80870458e-01 1.61042746e-01] [7.25513934e-01 6.19129542e-01 6.61042746e-01] [5.95313795e-01 7.07276440e-02 7.22279111e-01] [4.04686205e-01 9.29272356e-01 2.22279111e-01] [5.95313795e-01 9.29272356e-01 2.22279111e-01] [4.04686205e-01 7.07276440e-02 7.22279111e-01] [9.53137951e-02 5.70727644e-01 7.22279111e-01] [9.04686205e-01 4.29272356e-01 2.22279111e-01] [9.53137951e-02 4.29272356e-01 2.22279111e-01] [9.04686205e-01 5.70727644e-01 7.22279111e-01] [7.20969785e-01 2.61189996e-01 8.13513497e-01] [2.79030215e-01 7.38810004e-01 3.13513497e-01] [7.20969785e-01 7.38810004e-01 3.13513497e-01] [2.79030215e-01 2.61189996e-01 8.13513497e-01] [2.20969785e-01 7.61189996e-01 8.13513497e-01] [7.79030215e-01 2.38810004e-01 3.13513497e-01] [2.20969785e-01 2.38810004e-01 3.13513497e-01] [7.79030215e-01 7.61189996e-01 8.13513497e-01] [5.95456146e-01 2.70622434e-01 2.23949585e-01] [4.04543854e-01 7.29377566e-01 7.23949585e-01] [5.95456146e-01 7.29377566e-01 7.23949585e-01] [4.04543854e-01 2.70622434e-01 2.23949585e-01] [9.54561464e-02 7.70622434e-01 2.23949585e-01] [9.04543854e-01 2.29377566e-01 7.23949585e-01] [9.54561464e-02 2.29377566e-01 7.23949585e-01] [9.04543854e-01 7.70622434e-01 2.23949585e-01] [7.99335424e-37 7.21532168e-01 3.01245489e-01] [0.00000000e+00 2.78467832e-01 8.01245489e-01] [5.00000000e-01 2.21532168e-01 3.01245489e-01] [5.00000000e-01 7.78467832e-01 8.01245489e-01] [1.55661166e-38 6.19415101e-01 8.01346279e-01] [1.69711997e-37 3.80584899e-01 3.01346279e-01] [5.00000000e-01 1.19415101e-01 8.01346279e-01] [5.00000000e-01 8.80584899e-01 3.01346279e-01] [7.07263166e-01 4.82938428e-02 7.65948902e-01] [2.92736834e-01 9.51706157e-01 2.65948902e-01] [7.07263166e-01 9.51706157e-01 2.65948902e-01] [2.92736834e-01 4.82938428e-02 7.65948902e-01] [2.07263166e-01 5.48293843e-01 7.65948902e-01] [7.92736834e-01 4.51706157e-01 2.65948902e-01] [2.07263166e-01 4.51706157e-01 2.65948902e-01] [7.92736834e-01 5.48293843e-01 7.65948902e-01] [2.95735947e-01 7.11898970e-01 6.26483149e-01] [7.04264053e-01 2.88101030e-01 1.26483149e-01] [2.95735947e-01 2.88101030e-01 1.26483149e-01] [7.04264053e-01 7.11898970e-01 6.26483149e-01] [7.95735947e-01 2.11898970e-01 6.26483149e-01] [2.04264053e-01 7.88101030e-01 1.26483149e-01] [7.95735947e-01 7.88101030e-01 1.26483149e-01] [2.04264053e-01 2.11898970e-01 6.26483149e-01]] cellpar = Cell([13.845689663418405, 16.89732760455759, 4.8632685659596495]) forces = [[ 0.00000000e+00 2.59488452e-09 -3.28958878e-09] [ 0.00000000e+00 -2.59488452e-09 -3.28958878e-09] [ 0.00000000e+00 2.59488452e-09 -3.28958878e-09] [ 0.00000000e+00 -2.59488452e-09 -3.28958878e-09] [ 0.00000000e+00 -1.00913118e-09 2.81441209e-09] [ 0.00000000e+00 1.00913118e-09 2.81441209e-09] [ 0.00000000e+00 -1.00913118e-09 2.81441209e-09] [ 0.00000000e+00 1.00913118e-09 2.81441209e-09] [ 1.81675633e-09 1.60144709e-09 -1.62840636e-09] [-1.81675633e-09 -1.60144709e-09 -1.62840636e-09] [ 1.81675633e-09 -1.60144709e-09 -1.62840636e-09] [-1.81675633e-09 1.60144709e-09 -1.62840636e-09] [ 1.81675633e-09 1.60144709e-09 -1.62840636e-09] [-1.81675633e-09 -1.60144709e-09 -1.62840636e-09] [ 1.81675633e-09 -1.60144709e-09 -1.62840636e-09] [-1.81675633e-09 1.60144709e-09 -1.62840636e-09] [-5.68411915e-10 5.99290097e-10 -6.78805083e-10] [ 5.68411915e-10 -5.99290097e-10 -6.78805083e-10] [-5.68411915e-10 -5.99290097e-10 -6.78805083e-10] [ 5.68411915e-10 5.99290097e-10 -6.78805083e-10] [-5.68411915e-10 5.99290097e-10 -6.78805083e-10] [ 5.68411915e-10 -5.99290097e-10 -6.78805083e-10] [-5.68411915e-10 -5.99290097e-10 -6.78805083e-10] [ 5.68411915e-10 5.99290097e-10 -6.78805083e-10] [ 2.79341335e-10 1.08338530e-09 -8.50564379e-10] [-2.79341335e-10 -1.08338530e-09 -8.50564379e-10] [ 2.79341335e-10 -1.08338530e-09 -8.50564379e-10] [-2.79341335e-10 1.08338530e-09 -8.50564379e-10] [ 2.79341335e-10 1.08338530e-09 -8.50564379e-10] [-2.79341335e-10 -1.08338530e-09 -8.50564379e-10] [ 2.79341335e-10 -1.08338530e-09 -8.50564379e-10] [-2.79341335e-10 1.08338530e-09 -8.50564379e-10] [-3.12317294e-09 -9.47243568e-11 -1.90899533e-09] [ 3.12317294e-09 9.47243568e-11 -1.90899533e-09] [-3.12317294e-09 9.47243568e-11 -1.90899533e-09] [ 3.12317294e-09 -9.47243568e-11 -1.90899533e-09] [-3.12317294e-09 -9.47243568e-11 -1.90899533e-09] [ 3.12317294e-09 9.47243568e-11 -1.90899533e-09] [-3.12317294e-09 9.47243568e-11 -1.90899533e-09] [ 3.12317294e-09 -9.47243568e-11 -1.90899533e-09] [-1.31402070e-09 -7.71751511e-10 -1.53795468e-09] [ 1.31402070e-09 7.71751511e-10 -1.53795468e-09] [-1.31402070e-09 7.71751511e-10 -1.53795468e-09] [ 1.31402070e-09 -7.71751511e-10 -1.53795468e-09] [-1.31402070e-09 -7.71751511e-10 -1.53795468e-09] [ 1.31402070e-09 7.71751511e-10 -1.53795468e-09] [-1.31402070e-09 7.71751511e-10 -1.53795468e-09] [ 1.31402070e-09 -7.71751511e-10 -1.53795468e-09] [ 0.00000000e+00 -4.37456768e-09 4.36425028e-09] [ 0.00000000e+00 4.37456768e-09 4.36425028e-09] [ 0.00000000e+00 -4.37456768e-09 4.36425028e-09] [ 0.00000000e+00 4.37456768e-09 4.36425028e-09] [ 0.00000000e+00 2.64732295e-09 -8.02244744e-10] [ 0.00000000e+00 -2.64732295e-09 -8.02244744e-10] [ 0.00000000e+00 2.64732295e-09 -8.02244744e-10] [ 0.00000000e+00 -2.64732295e-09 -8.02244744e-10] [-2.71335364e-09 -3.96987268e-09 2.85010527e-09] [ 2.71335364e-09 3.96987268e-09 2.85010527e-09] [-2.71335364e-09 3.96987268e-09 2.85010527e-09] [ 2.71335364e-09 -3.96987268e-09 2.85010527e-09] [-2.71335364e-09 -3.96987268e-09 2.85010527e-09] [ 2.71335364e-09 3.96987268e-09 2.85010527e-09] [-2.71335364e-09 3.96987268e-09 2.85010527e-09] [ 2.71335364e-09 -3.96987268e-09 2.85010527e-09] [ 2.79969013e-09 -4.10480102e-09 2.21120729e-09] [-2.79969013e-09 4.10480102e-09 2.21120729e-09] [ 2.79969013e-09 4.10480102e-09 2.21120729e-09] [-2.79969013e-09 -4.10480102e-09 2.21120729e-09] [ 2.79969013e-09 -4.10480102e-09 2.21120729e-09] [-2.79969013e-09 4.10480102e-09 2.21120729e-09] [ 2.79969013e-09 4.10480102e-09 2.21120729e-09] [-2.79969013e-09 -4.10480102e-09 2.21120729e-09]] stress = [-3.82040268e-11 3.95605284e-11 -2.03080737e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.045923003141674 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.66018274 0.38902952] [0. 0.68950304 0.88944865] [0.72861335 0.98472657 0.50349747] [0.76846371 0.12257334 0.6647878 ] [0.592348 0.06943471 0.70638341] [0.24578123 0.76372163 0.49500808] [0.59221949 0.28071631 0.20777804] [0. 0.72727407 0.17510359] [0. 0.62259511 0.67482077] [0.70402684 0.04842461 0.71906753] [0.29379793 0.71065653 0.7142764 ]] spacegroup = 36 cell = [[14.1557, 0, 0], [0, 17.6972, 0], [0, 0, 5.1802]] ========================================= Step Time Energy fmax BFGS: 0 09:22:52 -646.745614 0.9821 BFGS: 1 09:22:52 -647.039631 0.6288 BFGS: 2 09:22:52 -647.209774 0.5509 BFGS: 3 09:22:52 -647.304121 0.5083 BFGS: 4 09:22:52 -647.411703 0.4721 BFGS: 5 09:22:52 -647.502930 0.4718 BFGS: 6 09:22:52 -647.605152 0.4980 BFGS: 7 09:22:52 -647.699977 0.5395 BFGS: 8 09:22:52 -647.787991 0.5858 BFGS: 9 09:22:52 -647.870027 0.6321 BFGS: 10 09:22:52 -647.947770 0.6747 BFGS: 11 09:22:52 -648.023094 0.7117 BFGS: 12 09:22:52 -648.097375 0.7424 BFGS: 13 09:22:52 -648.171304 0.7668 BFGS: 14 09:22:52 -648.245129 0.7852 BFGS: 15 09:22:52 -648.318824 0.7983 BFGS: 16 09:22:52 -648.392270 0.8091 BFGS: 17 09:22:52 -648.465248 0.8253 BFGS: 18 09:22:52 -648.537616 0.8382 BFGS: 19 09:22:52 -648.609342 0.8480 BFGS: 20 09:22:52 -648.680347 0.8554 BFGS: 21 09:22:52 -648.750566 0.8608 BFGS: 22 09:22:52 -648.819885 0.8643 BFGS: 23 09:22:52 -648.888334 0.8660 BFGS: 24 09:22:52 -648.955944 0.8662 BFGS: 25 09:22:52 -649.022694 0.8653 BFGS: 26 09:22:52 -649.088548 0.8633 BFGS: 27 09:22:52 -649.153505 0.8605 BFGS: 28 09:22:52 -649.217518 0.8569 BFGS: 29 09:22:52 -649.280570 0.8530 BFGS: 30 09:22:52 -649.342655 0.8484 BFGS: 31 09:22:52 -649.403793 0.8429 BFGS: 32 09:22:52 -649.464038 0.8366 BFGS: 33 09:22:52 -649.523362 0.8297 BFGS: 34 09:22:52 -649.581731 0.8224 BFGS: 35 09:22:52 -649.639109 0.8144 BFGS: 36 09:22:52 -649.695502 0.8060 BFGS: 37 09:22:52 -649.750886 0.7971 BFGS: 38 09:22:52 -649.805234 0.7873 BFGS: 39 09:22:52 -649.858633 0.7770 BFGS: 40 09:22:52 -649.910966 0.7659 BFGS: 41 09:22:52 -649.962227 0.7543 BFGS: 42 09:22:52 -650.012389 0.7423 BFGS: 43 09:22:52 -650.061269 0.7298 BFGS: 44 09:22:52 -650.108780 0.7166 BFGS: 45 09:22:52 -650.154987 0.7030 BFGS: 46 09:22:52 -650.199868 0.6890 BFGS: 47 09:22:52 -650.243347 0.6744 BFGS: 48 09:22:52 -650.285562 0.6594 BFGS: 49 09:22:52 -650.326495 0.6444 BFGS: 50 09:22:52 -650.366104 0.6292 BFGS: 51 09:22:52 -650.404425 0.6136 BFGS: 52 09:22:52 -650.441412 0.5979 BFGS: 53 09:22:52 -650.477072 0.5819 BFGS: 54 09:22:52 -650.511429 0.5658 BFGS: 55 09:22:52 -650.544498 0.5495 BFGS: 56 09:22:52 -650.576265 0.5311 BFGS: 57 09:22:52 -650.606796 0.5117 BFGS: 58 09:22:52 -650.636079 0.4917 BFGS: 59 09:22:53 -650.664133 0.4713 BFGS: 60 09:22:53 -650.690979 0.4506 BFGS: 61 09:22:53 -650.716611 0.4296 BFGS: 62 09:22:53 -650.741036 0.4085 BFGS: 63 09:22:53 -650.764292 0.3873 BFGS: 64 09:22:53 -650.786420 0.3661 BFGS: 65 09:22:53 -650.807459 0.3447 BFGS: 66 09:22:53 -650.827478 0.3232 BFGS: 67 09:22:53 -650.846518 0.3018 BFGS: 68 09:22:53 -650.864612 0.2803 BFGS: 69 09:22:53 -650.881825 0.2587 BFGS: 70 09:22:53 -650.898244 0.2373 BFGS: 71 09:22:53 -650.913937 0.2160 BFGS: 72 09:22:53 -650.929006 0.2008 BFGS: 73 09:22:53 -650.943530 0.2112 BFGS: 74 09:22:53 -650.957625 0.2211 BFGS: 75 09:22:53 -650.971412 0.2304 BFGS: 76 09:22:53 -650.985029 0.2389 BFGS: 77 09:22:53 -650.998631 0.2466 BFGS: 78 09:22:53 -651.012478 0.2532 BFGS: 79 09:22:53 -651.026882 0.2579 BFGS: 80 09:22:53 -651.042376 0.2596 BFGS: 81 09:22:53 -651.059880 0.2559 BFGS: 82 09:22:53 -651.079720 0.2378 BFGS: 83 09:22:53 -651.092114 0.2159 BFGS: 84 09:22:53 -651.101810 0.1963 BFGS: 85 09:22:53 -651.109404 0.1783 BFGS: 86 09:22:53 -651.114668 0.1609 BFGS: 87 09:22:53 -651.118097 0.1426 BFGS: 88 09:22:53 -651.120467 0.1486 BFGS: 89 09:22:53 -651.130192 0.1659 BFGS: 90 09:22:53 -651.141300 0.1656 BFGS: 91 09:22:53 -651.149281 0.1569 BFGS: 92 09:22:53 -651.156580 0.1453 BFGS: 93 09:22:53 -651.163568 0.1323 BFGS: 94 09:22:53 -651.170359 0.1184 BFGS: 95 09:22:53 -651.177012 0.1040 BFGS: 96 09:22:53 -651.183562 0.0957 BFGS: 97 09:22:53 -651.190034 0.0957 BFGS: 98 09:22:53 -651.196445 0.0944 BFGS: 99 09:22:53 -651.202798 0.0917 BFGS: 100 09:22:53 -651.209086 0.0877 BFGS: 101 09:22:53 -651.215283 0.0819 BFGS: 102 09:22:53 -651.221342 0.0742 BFGS: 103 09:22:53 -651.227084 0.0643 BFGS: 104 09:22:53 -651.231781 0.0591 BFGS: 105 09:22:53 -651.235562 0.0568 BFGS: 106 09:22:53 -651.238536 0.0546 BFGS: 107 09:22:53 -651.240537 0.0532 BFGS: 108 09:22:53 -651.241962 0.0506 BFGS: 109 09:22:53 -651.243241 0.0495 BFGS: 110 09:22:53 -651.244124 0.0481 BFGS: 111 09:22:53 -651.245211 0.0455 BFGS: 112 09:22:53 -651.247510 0.0386 BFGS: 113 09:22:53 -651.251129 0.0327 BFGS: 114 09:22:53 -651.254349 0.0292 BFGS: 115 09:22:53 -651.256328 0.0249 BFGS: 116 09:22:53 -651.257425 0.0203 BFGS: 117 09:22:53 -651.257696 0.0180 BFGS: 118 09:22:53 -651.257889 0.0167 BFGS: 119 09:22:53 -651.258159 0.0168 BFGS: 120 09:22:53 -651.258319 0.0151 BFGS: 121 09:22:53 -651.258415 0.0154 BFGS: 122 09:22:53 -651.258493 0.0158 BFGS: 123 09:22:53 -651.258598 0.0163 BFGS: 124 09:22:53 -651.258704 0.0165 BFGS: 125 09:22:53 -651.258774 0.0166 BFGS: 126 09:22:53 -651.258809 0.0163 BFGS: 127 09:22:53 -651.258838 0.0161 BFGS: 128 09:22:53 -651.258877 0.0157 BFGS: 129 09:22:53 -651.258935 0.0151 BFGS: 130 09:22:54 -651.259013 0.0141 BFGS: 131 09:22:54 -651.259115 0.0127 BFGS: 132 09:22:54 -651.259240 0.0107 BFGS: 133 09:22:54 -651.259379 0.0106 BFGS: 134 09:22:54 -651.259519 0.0100 BFGS: 135 09:22:54 -651.259654 0.0102 BFGS: 136 09:22:54 -651.259779 0.0092 BFGS: 137 09:22:54 -651.259882 0.0091 BFGS: 138 09:22:54 -651.259959 0.0078 BFGS: 139 09:22:54 -651.260012 0.0075 BFGS: 140 09:22:54 -651.260046 0.0047 BFGS: 141 09:22:54 -651.260064 0.0028 BFGS: 142 09:22:54 -651.260070 0.0019 BFGS: 143 09:22:54 -651.260072 0.0013 BFGS: 144 09:22:54 -651.260073 0.0010 BFGS: 145 09:22:54 -651.260074 0.0009 BFGS: 146 09:22:54 -651.260074 0.0008 BFGS: 147 09:22:54 -651.260074 0.0007 BFGS: 148 09:22:54 -651.260074 0.0006 BFGS: 149 09:22:54 -651.260075 0.0005 BFGS: 150 09:22:54 -651.260075 0.0006 BFGS: 151 09:22:54 -651.260075 0.0006 BFGS: 152 09:22:54 -651.260075 0.0006 BFGS: 153 09:22:54 -651.260076 0.0004 BFGS: 154 09:22:54 -651.260076 0.0003 BFGS: 155 09:22:54 -651.260076 0.0002 BFGS: 156 09:22:54 -651.260076 0.0001 BFGS: 157 09:22:54 -651.260076 0.0000 BFGS: 158 09:22:54 -651.260076 0.0000 BFGS: 159 09:22:54 -651.260076 0.0000 BFGS: 160 09:22:54 -651.260076 0.0000 BFGS: 161 09:22:54 -651.260076 0.0000 BFGS: 162 09:22:54 -651.260076 0.0000 BFGS: 163 09:22:54 -651.260076 0.0000 BFGS: 164 09:22:54 -651.260076 0.0000 BFGS: 165 09:22:54 -651.260076 0.0000 BFGS: 166 09:22:54 -651.260076 0.0000 BFGS: 167 09:22:54 -651.260076 0.0000 BFGS: 168 09:22:54 -651.260076 0.0000 Minimization converged after 168 steps. Maximum force component: 7.661908399403396e-09 eV/Angstrom Maximum stress component: 9.221973974084268e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.41531411e-01 3.09319103e-01] [2.35372742e-35 3.58468589e-01 8.09319103e-01] [5.00000000e-01 1.41531411e-01 3.09319103e-01] [5.00000000e-01 8.58468589e-01 8.09319103e-01] [1.32243114e-37 6.98036301e-01 8.09625025e-01] [0.00000000e+00 3.01963699e-01 3.09625025e-01] [5.00000000e-01 1.98036301e-01 8.09625025e-01] [5.00000000e-01 8.01963699e-01 3.09625025e-01] [7.29296041e-01 9.73073556e-01 5.50062383e-01] [2.70703959e-01 2.69264443e-02 5.00623828e-02] [7.29296041e-01 2.69264443e-02 5.00623828e-02] [2.70703959e-01 9.73073556e-01 5.50062383e-01] [2.29296041e-01 4.73073556e-01 5.50062383e-01] [7.70703959e-01 5.26926444e-01 5.00623828e-02] [2.29296041e-01 5.26926444e-01 5.00623828e-02] [7.70703959e-01 4.73073556e-01 5.50062383e-01] [7.65718835e-01 1.24948628e-01 6.41924023e-01] [2.34281165e-01 8.75051372e-01 1.41924023e-01] [7.65718835e-01 8.75051372e-01 1.41924023e-01] [2.34281165e-01 1.24948628e-01 6.41924023e-01] [2.65718835e-01 6.24948628e-01 6.41924023e-01] [7.34281165e-01 3.75051372e-01 1.41924023e-01] [2.65718835e-01 3.75051372e-01 1.41924023e-01] [7.34281165e-01 6.24948628e-01 6.41924023e-01] [5.93600759e-01 6.74722628e-02 7.06210104e-01] [4.06399241e-01 9.32527737e-01 2.06210104e-01] [5.93600759e-01 9.32527737e-01 2.06210104e-01] [4.06399241e-01 6.74722628e-02 7.06210104e-01] [9.36007587e-02 5.67472263e-01 7.06210104e-01] [9.06399241e-01 4.32527737e-01 2.06210104e-01] [9.36007587e-02 4.32527737e-01 2.06210104e-01] [9.06399241e-01 5.67472263e-01 7.06210104e-01] [2.37029567e-01 7.75813696e-01 5.55057757e-01] [7.62970433e-01 2.24186304e-01 5.50577570e-02] [2.37029567e-01 2.24186304e-01 5.50577570e-02] [7.62970433e-01 7.75813696e-01 5.55057757e-01] [7.37029567e-01 2.75813696e-01 5.55057757e-01] [2.62970433e-01 7.24186304e-01 5.50577570e-02] [7.37029567e-01 7.24186304e-01 5.50577570e-02] [2.62970433e-01 2.75813696e-01 5.55057757e-01] [5.93160299e-01 2.73108980e-01 2.04965478e-01] [4.06839701e-01 7.26891020e-01 7.04965478e-01] [5.93160299e-01 7.26891020e-01 7.04965478e-01] [4.06839701e-01 2.73108980e-01 2.04965478e-01] [9.31602989e-02 7.73108980e-01 2.04965478e-01] [9.06839701e-01 2.26891020e-01 7.04965478e-01] [9.31602989e-02 2.26891020e-01 7.04965478e-01] [9.06839701e-01 7.73108980e-01 2.04965478e-01] [0.00000000e+00 7.22072512e-01 1.28947590e-01] [3.23375741e-38 2.77927488e-01 6.28947590e-01] [5.00000000e-01 2.22072512e-01 1.28947590e-01] [5.00000000e-01 7.77927488e-01 6.28947590e-01] [0.00000000e+00 6.17665791e-01 6.28540792e-01] [0.00000000e+00 3.82334209e-01 1.28540792e-01] [5.00000000e-01 1.17665791e-01 6.28540792e-01] [5.00000000e-01 8.82334209e-01 1.28540792e-01] [7.05978419e-01 4.88918818e-02 7.38172177e-01] [2.94021581e-01 9.51108118e-01 2.38172177e-01] [7.05978419e-01 9.51108118e-01 2.38172177e-01] [2.94021581e-01 4.88918818e-02 7.38172177e-01] [2.05978419e-01 5.48891882e-01 7.38172177e-01] [7.94021581e-01 4.51108118e-01 2.38172177e-01] [2.05978419e-01 4.51108118e-01 2.38172177e-01] [7.94021581e-01 5.48891882e-01 7.38172177e-01] [2.94409019e-01 7.12760958e-01 7.40391819e-01] [7.05590981e-01 2.87239042e-01 2.40391819e-01] [2.94409019e-01 2.87239042e-01 2.40391819e-01] [7.05590981e-01 7.12760958e-01 7.40391819e-01] [7.94409019e-01 2.12760958e-01 7.40391819e-01] [2.05590981e-01 7.87239042e-01 2.40391819e-01] [7.94409019e-01 7.87239042e-01 2.40391819e-01] [2.05590981e-01 2.12760958e-01 7.40391819e-01]] cellpar = Cell([14.000645337185937, 16.80752152080782, 4.87077566697532]) forces = [[ 0.00000000e+00 -7.66190840e-09 -1.24627700e-09] [ 0.00000000e+00 7.66190840e-09 -1.24627700e-09] [ 0.00000000e+00 -7.66190840e-09 -1.24627700e-09] [ 0.00000000e+00 7.66190840e-09 -1.24627700e-09] [ 0.00000000e+00 -9.16641021e-10 4.11816265e-09] [ 0.00000000e+00 9.16641021e-10 4.11816265e-09] [-8.62856387e-32 -9.16641021e-10 4.11816265e-09] [ 4.31428194e-32 9.16641021e-10 4.11816265e-09] [ 3.30775992e-09 -5.51817892e-09 -8.06652844e-10] [-3.30775992e-09 5.51817892e-09 -8.06652844e-10] [ 3.30775992e-09 5.51817892e-09 -8.06652844e-10] [-3.30775992e-09 -5.51817892e-09 -8.06652844e-10] [ 3.30775992e-09 -5.51817892e-09 -8.06652844e-10] [-3.30775992e-09 5.51817892e-09 -8.06652844e-10] [ 3.30775992e-09 5.51817892e-09 -8.06652844e-10] [-3.30775992e-09 -5.51817892e-09 -8.06652844e-10] [-4.13734931e-09 -2.07168910e-10 4.55968803e-09] [ 4.13734931e-09 2.07168910e-10 4.55968803e-09] [-4.13734931e-09 2.07168910e-10 4.55968803e-09] [ 4.13734931e-09 -2.07168910e-10 4.55968803e-09] [-4.13734931e-09 -2.07168910e-10 4.55968803e-09] [ 4.13734931e-09 2.07168910e-10 4.55968803e-09] [-4.13734931e-09 2.07168910e-10 4.55968803e-09] [ 4.13734931e-09 -2.07168910e-10 4.55968803e-09] [ 7.33626536e-10 5.24533378e-09 -4.64395385e-10] [-7.33626536e-10 -5.24533378e-09 -4.64395385e-10] [ 7.33626536e-10 -5.24533378e-09 -4.64395385e-10] [-7.33626536e-10 5.24533378e-09 -4.64395385e-10] [ 7.33626536e-10 5.24533378e-09 -4.64395385e-10] [-7.33626536e-10 -5.24533378e-09 -4.64395385e-10] [ 7.33626536e-10 -5.24533378e-09 -4.64395385e-10] [-7.33626536e-10 5.24533378e-09 -4.64395385e-10] [ 3.75818487e-09 -2.58943465e-09 -1.75927706e-09] [-3.75818487e-09 2.58943465e-09 -1.75927706e-09] [ 3.75818487e-09 2.58943465e-09 -1.75927706e-09] [-3.75818487e-09 -2.58943465e-09 -1.75927706e-09] [ 3.75818487e-09 -2.58943465e-09 -1.75927706e-09] [-3.75818487e-09 2.58943465e-09 -1.75927706e-09] [ 3.75818487e-09 2.58943465e-09 -1.75927706e-09] [-3.75818487e-09 -2.58943465e-09 -1.75927706e-09] [ 8.59657192e-10 2.07925723e-09 -4.20722417e-09] [-8.59657192e-10 -2.07925723e-09 -4.20722417e-09] [ 8.59657192e-10 -2.07925723e-09 -4.20722417e-09] [-8.59657192e-10 2.07925723e-09 -4.20722417e-09] [ 8.59657192e-10 2.07925723e-09 -4.20722417e-09] [-8.59657192e-10 -2.07925723e-09 -4.20722417e-09] [ 8.59657192e-10 -2.07925723e-09 -4.20722417e-09] [-8.59657192e-10 2.07925723e-09 -4.20722417e-09] [ 0.00000000e+00 -5.56877093e-09 4.47400896e-09] [ 0.00000000e+00 5.56877093e-09 4.47400896e-09] [ 0.00000000e+00 -5.56877093e-09 4.47400896e-09] [ 0.00000000e+00 5.56877093e-09 4.47400896e-09] [ 0.00000000e+00 3.38610309e-09 2.85294583e-10] [ 0.00000000e+00 -3.38610309e-09 2.85294583e-10] [ 0.00000000e+00 3.38610309e-09 2.85294583e-10] [ 4.31428194e-32 -3.38610309e-09 2.85294583e-10] [-1.56875163e-09 -2.66818837e-09 -3.91718591e-09] [ 1.56875163e-09 2.66818837e-09 -3.91718591e-09] [-1.56875163e-09 2.66818837e-09 -3.91718591e-09] [ 1.56875163e-09 -2.66818837e-09 -3.91718591e-09] [-1.56875163e-09 -2.66818837e-09 -3.91718591e-09] [ 1.56875163e-09 2.66818837e-09 -3.91718591e-09] [-1.56875163e-09 2.66818837e-09 -3.91718591e-09] [ 1.56875163e-09 -2.66818837e-09 -3.91718591e-09] [-3.49941669e-09 3.75424392e-10 2.77945279e-09] [ 3.49941669e-09 -3.75424392e-10 2.77945279e-09] [-3.49941669e-09 -3.75424392e-10 2.77945279e-09] [ 3.49941669e-09 3.75424392e-10 2.77945279e-09] [-3.49941669e-09 3.75424392e-10 2.77945279e-09] [ 3.49941669e-09 -3.75424392e-10 2.77945279e-09] [-3.49941669e-09 -3.75424392e-10 2.77945279e-09] [ 3.49941669e-09 3.75424392e-10 2.77945279e-09]] stress = [-3.78739320e-11 -3.02129220e-12 9.22197397e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.04527882886227 =============================================== 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