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 15:07:04 -647.916610 1.019399 BFGS: 1 15:07:04 -648.271917 0.678936 BFGS: 2 15:07:04 -648.499037 0.546374 BFGS: 3 15:07:04 -648.571371 0.499191 BFGS: 4 15:07:04 -648.643413 0.457402 BFGS: 5 15:07:04 -648.695442 0.447979 BFGS: 6 15:07:04 -648.768906 0.451671 BFGS: 7 15:07:04 -648.834820 0.466434 BFGS: 8 15:07:05 -648.899735 0.482225 BFGS: 9 15:07:05 -648.964478 0.496430 BFGS: 10 15:07:05 -649.028938 0.508414 BFGS: 11 15:07:05 -649.093000 0.519500 BFGS: 12 15:07:05 -649.156539 0.540334 BFGS: 13 15:07:05 -649.219418 0.559544 BFGS: 14 15:07:05 -649.281504 0.576616 BFGS: 15 15:07:05 -649.342826 0.592392 BFGS: 16 15:07:06 -649.403310 0.606886 BFGS: 17 15:07:06 -649.462963 0.620018 BFGS: 18 15:07:06 -649.521802 0.631656 BFGS: 19 15:07:06 -649.579885 0.641914 BFGS: 20 15:07:06 -649.637285 0.650518 BFGS: 21 15:07:06 -649.694141 0.658016 BFGS: 22 15:07:06 -649.750362 0.664380 BFGS: 23 15:07:06 -649.805885 0.669591 BFGS: 24 15:07:06 -649.860786 0.673924 BFGS: 25 15:07:06 -649.915073 0.677616 BFGS: 26 15:07:06 -649.968704 0.679669 BFGS: 27 15:07:07 -650.021699 0.680272 BFGS: 28 15:07:08 -650.073989 0.679979 BFGS: 29 15:07:08 -650.125541 0.678756 BFGS: 30 15:07:08 -650.176336 0.676751 BFGS: 31 15:07:08 -650.226267 0.674096 BFGS: 32 15:07:08 -650.275361 0.669778 BFGS: 33 15:07:08 -650.323647 0.662612 BFGS: 34 15:07:08 -650.371248 0.654471 BFGS: 35 15:07:09 -650.418004 0.645382 BFGS: 36 15:07:09 -650.463887 0.635473 BFGS: 37 15:07:09 -650.508821 0.624685 BFGS: 38 15:07:09 -650.552768 0.613003 BFGS: 39 15:07:09 -650.595680 0.600553 BFGS: 40 15:07:10 -650.637471 0.587245 BFGS: 41 15:07:10 -650.678176 0.573376 BFGS: 42 15:07:10 -650.717691 0.558962 BFGS: 43 15:07:10 -650.755916 0.543369 BFGS: 44 15:07:10 -650.792894 0.526712 BFGS: 45 15:07:10 -650.828567 0.509384 BFGS: 46 15:07:11 -650.862862 0.491424 BFGS: 47 15:07:11 -650.895720 0.472731 BFGS: 48 15:07:11 -650.927105 0.453305 BFGS: 49 15:07:11 -650.957005 0.433494 BFGS: 50 15:07:11 -650.985357 0.412610 BFGS: 51 15:07:11 -651.012199 0.391151 BFGS: 52 15:07:12 -651.037472 0.369041 BFGS: 53 15:07:12 -651.061116 0.346306 BFGS: 54 15:07:12 -651.083141 0.323102 BFGS: 55 15:07:12 -651.103528 0.299803 BFGS: 56 15:07:12 -651.122246 0.276132 BFGS: 57 15:07:12 -651.139337 0.252098 BFGS: 58 15:07:12 -651.154818 0.227608 BFGS: 59 15:07:13 -651.168739 0.202714 BFGS: 60 15:07:13 -651.181175 0.177584 BFGS: 61 15:07:13 -651.192185 0.151781 BFGS: 62 15:07:13 -651.201875 0.125356 BFGS: 63 15:07:13 -651.210434 0.129416 BFGS: 64 15:07:13 -651.218146 0.140834 BFGS: 65 15:07:13 -651.225626 0.151483 BFGS: 66 15:07:13 -651.234312 0.160152 BFGS: 67 15:07:13 -651.242631 0.157891 BFGS: 68 15:07:13 -651.253233 0.141899 BFGS: 69 15:07:13 -651.258078 0.125941 BFGS: 70 15:07:13 -651.260349 0.110046 BFGS: 71 15:07:13 -651.260890 0.105707 BFGS: 72 15:07:13 -651.262042 0.097714 BFGS: 73 15:07:14 -651.263681 0.087735 BFGS: 74 15:07:14 -651.266245 0.073477 BFGS: 75 15:07:14 -651.268531 0.062818 BFGS: 76 15:07:14 -651.270488 0.056162 BFGS: 77 15:07:14 -651.272335 0.051618 BFGS: 78 15:07:14 -651.275091 0.045199 BFGS: 79 15:07:14 -651.277920 0.034943 BFGS: 80 15:07:14 -651.280053 0.032475 BFGS: 81 15:07:14 -651.280944 0.031294 BFGS: 82 15:07:14 -651.281571 0.026940 BFGS: 83 15:07:15 -651.282506 0.025990 BFGS: 84 15:07:15 -651.284187 0.036875 BFGS: 85 15:07:15 -651.286859 0.052216 BFGS: 86 15:07:15 -651.290045 0.060627 BFGS: 87 15:07:15 -651.293354 0.060491 BFGS: 88 15:07:15 -651.296549 0.049387 BFGS: 89 15:07:15 -651.299188 0.036126 BFGS: 90 15:07:15 -651.300357 0.043850 BFGS: 91 15:07:15 -651.301364 0.040958 BFGS: 92 15:07:15 -651.301990 0.028689 BFGS: 93 15:07:15 -651.302683 0.031108 BFGS: 94 15:07:15 -651.303296 0.030724 BFGS: 95 15:07:15 -651.303788 0.024968 BFGS: 96 15:07:16 -651.304120 0.021432 BFGS: 97 15:07:16 -651.304328 0.021410 BFGS: 98 15:07:16 -651.304434 0.018608 BFGS: 99 15:07:16 -651.304486 0.015574 BFGS: 100 15:07:16 -651.304528 0.016798 BFGS: 101 15:07:16 -651.304589 0.018517 BFGS: 102 15:07:16 -651.304667 0.020223 BFGS: 103 15:07:16 -651.304742 0.020858 BFGS: 104 15:07:16 -651.304798 0.020471 BFGS: 105 15:07:16 -651.304850 0.019499 BFGS: 106 15:07:16 -651.304919 0.018209 BFGS: 107 15:07:16 -651.305021 0.016617 BFGS: 108 15:07:17 -651.305169 0.014849 BFGS: 109 15:07:17 -651.305376 0.017784 BFGS: 110 15:07:17 -651.305645 0.019841 BFGS: 111 15:07:17 -651.305943 0.017656 BFGS: 112 15:07:17 -651.306188 0.012407 BFGS: 113 15:07:17 -651.306325 0.011056 BFGS: 114 15:07:17 -651.306391 0.006364 BFGS: 115 15:07:17 -651.306422 0.004185 BFGS: 116 15:07:17 -651.306438 0.003247 BFGS: 117 15:07:17 -651.306445 0.002446 BFGS: 118 15:07:17 -651.306449 0.001928 BFGS: 119 15:07:17 -651.306451 0.001060 BFGS: 120 15:07:17 -651.306452 0.001181 BFGS: 121 15:07:17 -651.306453 0.001046 BFGS: 122 15:07:17 -651.306453 0.000645 BFGS: 123 15:07:18 -651.306453 0.000563 BFGS: 124 15:07:18 -651.306453 0.000666 BFGS: 125 15:07:18 -651.306454 0.000817 BFGS: 126 15:07:19 -651.306454 0.001059 BFGS: 127 15:07:19 -651.306455 0.000985 BFGS: 128 15:07:19 -651.306455 0.000854 BFGS: 129 15:07:19 -651.306456 0.000745 BFGS: 130 15:07:19 -651.306456 0.000368 BFGS: 131 15:07:20 -651.306456 0.000116 BFGS: 132 15:07:20 -651.306456 0.000037 BFGS: 133 15:07:20 -651.306456 0.000017 BFGS: 134 15:07:20 -651.306456 0.000006 BFGS: 135 15:07:20 -651.306456 0.000002 BFGS: 136 15:07:20 -651.306456 0.000001 BFGS: 137 15:07:21 -651.306456 0.000000 BFGS: 138 15:07:21 -651.306456 0.000000 BFGS: 139 15:07:21 -651.306456 0.000000 BFGS: 140 15:07:21 -651.306456 0.000000 Minimization converged after 140 steps. Maximum force component: 4.374503356774363e-09 eV/Angstrom Maximum stress component: 3.956080369504027e-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] [9.08804070e-37 6.99433147e-01 6.22052917e-01] [1.88079096e-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] [1.21865681e-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] [6.42848473e-38 6.19415101e-01 8.01346279e-01] [1.15712949e-38 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, 16.8973276045576, 4.863268565959648]) forces = [[ 0.00000000e+00 2.59489718e-09 -3.28958389e-09] [ 0.00000000e+00 -2.59489718e-09 -3.28958389e-09] [ 0.00000000e+00 2.59489718e-09 -3.28958389e-09] [ 0.00000000e+00 -2.59489718e-09 -3.28958389e-09] [-4.26653253e-32 -1.00910088e-09 2.81435441e-09] [ 0.00000000e+00 1.00910088e-09 2.81435441e-09] [ 0.00000000e+00 -1.00910088e-09 2.81435441e-09] [ 0.00000000e+00 1.00910088e-09 2.81435441e-09] [ 1.81672288e-09 1.60152130e-09 -1.62838225e-09] [-1.81672288e-09 -1.60152130e-09 -1.62838225e-09] [ 1.81672288e-09 -1.60152130e-09 -1.62838225e-09] [-1.81672288e-09 1.60152130e-09 -1.62838225e-09] [ 1.81672288e-09 1.60152130e-09 -1.62838225e-09] [-1.81672288e-09 -1.60152130e-09 -1.62838225e-09] [ 1.81672288e-09 -1.60152130e-09 -1.62838225e-09] [-1.81672288e-09 1.60152130e-09 -1.62838225e-09] [-5.68457635e-10 5.99186860e-10 -6.78806160e-10] [ 5.68457635e-10 -5.99186860e-10 -6.78806160e-10] [-5.68457635e-10 -5.99186860e-10 -6.78806160e-10] [ 5.68457635e-10 5.99186860e-10 -6.78806160e-10] [-5.68457635e-10 5.99186860e-10 -6.78806160e-10] [ 5.68457635e-10 -5.99186860e-10 -6.78806160e-10] [-5.68457635e-10 -5.99186860e-10 -6.78806160e-10] [ 5.68457635e-10 5.99186860e-10 -6.78806160e-10] [ 2.79645856e-10 1.08326599e-09 -8.50574176e-10] [-2.79645856e-10 -1.08326599e-09 -8.50574176e-10] [ 2.79645856e-10 -1.08326599e-09 -8.50574176e-10] [-2.79645856e-10 1.08326599e-09 -8.50574176e-10] [ 2.79645856e-10 1.08326599e-09 -8.50574176e-10] [-2.79645856e-10 -1.08326599e-09 -8.50574176e-10] [ 2.79645856e-10 -1.08326599e-09 -8.50574176e-10] [-2.79645856e-10 1.08326599e-09 -8.50574176e-10] [-3.12320779e-09 -9.46756024e-11 -1.90892783e-09] [ 3.12320779e-09 9.46756024e-11 -1.90892783e-09] [-3.12320779e-09 9.46756024e-11 -1.90892783e-09] [ 3.12320779e-09 -9.46756024e-11 -1.90892783e-09] [-3.12320779e-09 -9.46756024e-11 -1.90892783e-09] [ 3.12320779e-09 9.46756024e-11 -1.90892783e-09] [-3.12320779e-09 9.46756024e-11 -1.90892783e-09] [ 3.12320779e-09 -9.46756024e-11 -1.90892783e-09] [-1.31413076e-09 -7.71815704e-10 -1.53792375e-09] [ 1.31413076e-09 7.71815704e-10 -1.53792375e-09] [-1.31413076e-09 7.71815704e-10 -1.53792375e-09] [ 1.31413076e-09 -7.71815704e-10 -1.53792375e-09] [-1.31413076e-09 -7.71815704e-10 -1.53792375e-09] [ 1.31413076e-09 7.71815704e-10 -1.53792375e-09] [-1.31413076e-09 7.71815704e-10 -1.53792375e-09] [ 1.31413076e-09 -7.71815704e-10 -1.53792375e-09] [ 0.00000000e+00 -4.37450336e-09 4.36426069e-09] [ 0.00000000e+00 4.37450336e-09 4.36426069e-09] [ 0.00000000e+00 -4.37450336e-09 4.36426069e-09] [ 0.00000000e+00 4.37450336e-09 4.36426069e-09] [ 0.00000000e+00 2.64742545e-09 -8.02195228e-10] [ 0.00000000e+00 -2.64742545e-09 -8.02195228e-10] [ 0.00000000e+00 2.64742545e-09 -8.02195228e-10] [ 0.00000000e+00 -2.64742545e-09 -8.02195228e-10] [-2.71346703e-09 -3.96984263e-09 2.85005869e-09] [ 2.71346703e-09 3.96984263e-09 2.85005869e-09] [-2.71346703e-09 3.96984263e-09 2.85005869e-09] [ 2.71346703e-09 -3.96984263e-09 2.85005869e-09] [-2.71346703e-09 -3.96984263e-09 2.85005869e-09] [ 2.71346703e-09 3.96984263e-09 2.85005869e-09] [-2.71346703e-09 3.96984263e-09 2.85005869e-09] [ 2.71346703e-09 -3.96984263e-09 2.85005869e-09] [ 2.79965811e-09 -4.10477789e-09 2.21113672e-09] [-2.79965811e-09 4.10477789e-09 2.21113672e-09] [ 2.79965811e-09 4.10477789e-09 2.21113672e-09] [-2.79965811e-09 -4.10477789e-09 2.21113672e-09] [ 2.79965811e-09 -4.10477789e-09 2.21113672e-09] [-2.79965811e-09 4.10477789e-09 2.21113672e-09] [ 2.79965811e-09 4.10477789e-09 2.21113672e-09] [-2.79965811e-09 -4.10477789e-09 2.21113672e-09]] stress = [-3.82033002e-11 3.95608037e-11 -2.03072908e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.045923003141699 =============================================== ==== 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 15:07:28 -646.745614 0.982107 BFGS: 1 15:07:28 -647.039631 0.628755 BFGS: 2 15:07:29 -647.209774 0.550865 BFGS: 3 15:07:29 -647.304121 0.508271 BFGS: 4 15:07:29 -647.411703 0.472065 BFGS: 5 15:07:29 -647.502930 0.471799 BFGS: 6 15:07:29 -647.605152 0.497953 BFGS: 7 15:07:29 -647.699977 0.539497 BFGS: 8 15:07:29 -647.787991 0.585797 BFGS: 9 15:07:29 -647.870027 0.632112 BFGS: 10 15:07:29 -647.947770 0.674680 BFGS: 11 15:07:29 -648.023094 0.711731 BFGS: 12 15:07:29 -648.097375 0.742430 BFGS: 13 15:07:30 -648.171304 0.766824 BFGS: 14 15:07:30 -648.245129 0.785229 BFGS: 15 15:07:30 -648.318824 0.798253 BFGS: 16 15:07:30 -648.392270 0.809138 BFGS: 17 15:07:30 -648.465248 0.825324 BFGS: 18 15:07:30 -648.537616 0.838167 BFGS: 19 15:07:30 -648.609342 0.848028 BFGS: 20 15:07:30 -648.680347 0.855405 BFGS: 21 15:07:30 -648.750566 0.860770 BFGS: 22 15:07:31 -648.819885 0.864275 BFGS: 23 15:07:31 -648.888334 0.865993 BFGS: 24 15:07:31 -648.955944 0.866202 BFGS: 25 15:07:31 -649.022694 0.865343 BFGS: 26 15:07:31 -649.088548 0.863302 BFGS: 27 15:07:32 -649.153505 0.860458 BFGS: 28 15:07:32 -649.217518 0.856936 BFGS: 29 15:07:32 -649.280570 0.852954 BFGS: 30 15:07:32 -649.342655 0.848352 BFGS: 31 15:07:32 -649.403793 0.842858 BFGS: 32 15:07:32 -649.464038 0.836603 BFGS: 33 15:07:32 -649.523362 0.829732 BFGS: 34 15:07:32 -649.581731 0.822353 BFGS: 35 15:07:33 -649.639109 0.814444 BFGS: 36 15:07:33 -649.695502 0.806043 BFGS: 37 15:07:33 -649.750886 0.797094 BFGS: 38 15:07:33 -649.805234 0.787303 BFGS: 39 15:07:33 -649.858633 0.776988 BFGS: 40 15:07:34 -649.910966 0.765936 BFGS: 41 15:07:34 -649.962227 0.754331 BFGS: 42 15:07:34 -650.012389 0.742271 BFGS: 43 15:07:34 -650.061269 0.729756 BFGS: 44 15:07:34 -650.108780 0.716599 BFGS: 45 15:07:35 -650.154987 0.702980 BFGS: 46 15:07:35 -650.199868 0.688983 BFGS: 47 15:07:35 -650.243347 0.674368 BFGS: 48 15:07:35 -650.285562 0.659393 BFGS: 49 15:07:35 -650.326495 0.644371 BFGS: 50 15:07:35 -650.366104 0.629169 BFGS: 51 15:07:36 -650.404425 0.613602 BFGS: 52 15:07:36 -650.441412 0.597863 BFGS: 53 15:07:36 -650.477072 0.581935 BFGS: 54 15:07:36 -650.511429 0.565841 BFGS: 55 15:07:36 -650.544498 0.549532 BFGS: 56 15:07:36 -650.576265 0.531064 BFGS: 57 15:07:36 -650.606796 0.511663 BFGS: 58 15:07:36 -650.636079 0.491704 BFGS: 59 15:07:36 -650.664133 0.471308 BFGS: 60 15:07:36 -650.690979 0.450556 BFGS: 61 15:07:36 -650.716611 0.429572 BFGS: 62 15:07:37 -650.741036 0.408482 BFGS: 63 15:07:37 -650.764292 0.387346 BFGS: 64 15:07:37 -650.786420 0.366099 BFGS: 65 15:07:37 -650.807459 0.344693 BFGS: 66 15:07:37 -650.827478 0.323228 BFGS: 67 15:07:37 -650.846518 0.301800 BFGS: 68 15:07:37 -650.864612 0.280311 BFGS: 69 15:07:37 -650.881825 0.258713 BFGS: 70 15:07:37 -650.898244 0.237296 BFGS: 71 15:07:37 -650.913937 0.216049 BFGS: 72 15:07:37 -650.929006 0.200796 BFGS: 73 15:07:38 -650.943530 0.211166 BFGS: 74 15:07:38 -650.957625 0.221067 BFGS: 75 15:07:38 -650.971412 0.230371 BFGS: 76 15:07:38 -650.985029 0.238917 BFGS: 77 15:07:38 -650.998631 0.246617 BFGS: 78 15:07:38 -651.012478 0.253167 BFGS: 79 15:07:38 -651.026882 0.257922 BFGS: 80 15:07:38 -651.042376 0.259579 BFGS: 81 15:07:38 -651.059880 0.255911 BFGS: 82 15:07:38 -651.079720 0.237805 BFGS: 83 15:07:39 -651.092114 0.215926 BFGS: 84 15:07:39 -651.101810 0.196313 BFGS: 85 15:07:39 -651.109404 0.178307 BFGS: 86 15:07:39 -651.114668 0.160867 BFGS: 87 15:07:39 -651.118097 0.142572 BFGS: 88 15:07:39 -651.120467 0.148572 BFGS: 89 15:07:39 -651.130192 0.165879 BFGS: 90 15:07:39 -651.141300 0.165619 BFGS: 91 15:07:39 -651.149281 0.156864 BFGS: 92 15:07:39 -651.156580 0.145277 BFGS: 93 15:07:39 -651.163568 0.132275 BFGS: 94 15:07:40 -651.170359 0.118384 BFGS: 95 15:07:40 -651.177012 0.103980 BFGS: 96 15:07:40 -651.183562 0.095748 BFGS: 97 15:07:40 -651.190034 0.095686 BFGS: 98 15:07:40 -651.196445 0.094351 BFGS: 99 15:07:40 -651.202798 0.091710 BFGS: 100 15:07:40 -651.209086 0.087666 BFGS: 101 15:07:40 -651.215283 0.081899 BFGS: 102 15:07:41 -651.221342 0.074211 BFGS: 103 15:07:41 -651.227084 0.064333 BFGS: 104 15:07:41 -651.231781 0.059088 BFGS: 105 15:07:41 -651.235562 0.056779 BFGS: 106 15:07:41 -651.238536 0.054607 BFGS: 107 15:07:41 -651.240537 0.053245 BFGS: 108 15:07:41 -651.241962 0.050557 BFGS: 109 15:07:41 -651.243241 0.049475 BFGS: 110 15:07:42 -651.244124 0.048102 BFGS: 111 15:07:42 -651.245211 0.045547 BFGS: 112 15:07:42 -651.247510 0.038573 BFGS: 113 15:07:42 -651.251129 0.032738 BFGS: 114 15:07:42 -651.254349 0.029153 BFGS: 115 15:07:42 -651.256328 0.024869 BFGS: 116 15:07:42 -651.257425 0.020277 BFGS: 117 15:07:42 -651.257696 0.017984 BFGS: 118 15:07:42 -651.257889 0.016740 BFGS: 119 15:07:43 -651.258159 0.016848 BFGS: 120 15:07:43 -651.258319 0.015144 BFGS: 121 15:07:43 -651.258415 0.015436 BFGS: 122 15:07:43 -651.258493 0.015759 BFGS: 123 15:07:43 -651.258598 0.016305 BFGS: 124 15:07:43 -651.258704 0.016538 BFGS: 125 15:07:43 -651.258774 0.016641 BFGS: 126 15:07:43 -651.258809 0.016327 BFGS: 127 15:07:43 -651.258838 0.016143 BFGS: 128 15:07:43 -651.258877 0.015693 BFGS: 129 15:07:44 -651.258935 0.015127 BFGS: 130 15:07:44 -651.259013 0.014139 BFGS: 131 15:07:44 -651.259115 0.012727 BFGS: 132 15:07:44 -651.259240 0.010682 BFGS: 133 15:07:44 -651.259379 0.010599 BFGS: 134 15:07:44 -651.259519 0.010040 BFGS: 135 15:07:44 -651.259654 0.010172 BFGS: 136 15:07:44 -651.259779 0.009220 BFGS: 137 15:07:44 -651.259882 0.009109 BFGS: 138 15:07:44 -651.259959 0.007816 BFGS: 139 15:07:45 -651.260012 0.007518 BFGS: 140 15:07:45 -651.260046 0.004705 BFGS: 141 15:07:45 -651.260064 0.002829 BFGS: 142 15:07:45 -651.260070 0.001910 BFGS: 143 15:07:45 -651.260072 0.001290 BFGS: 144 15:07:45 -651.260073 0.000963 BFGS: 145 15:07:45 -651.260074 0.000880 BFGS: 146 15:07:45 -651.260074 0.000779 BFGS: 147 15:07:45 -651.260074 0.000687 BFGS: 148 15:07:45 -651.260074 0.000596 BFGS: 149 15:07:46 -651.260075 0.000491 BFGS: 150 15:07:46 -651.260075 0.000583 BFGS: 151 15:07:46 -651.260075 0.000591 BFGS: 152 15:07:46 -651.260075 0.000560 BFGS: 153 15:07:46 -651.260076 0.000371 BFGS: 154 15:07:46 -651.260076 0.000342 BFGS: 155 15:07:46 -651.260076 0.000219 BFGS: 156 15:07:46 -651.260076 0.000096 BFGS: 157 15:07:46 -651.260076 0.000022 BFGS: 158 15:07:47 -651.260076 0.000007 BFGS: 159 15:07:47 -651.260076 0.000003 BFGS: 160 15:07:47 -651.260076 0.000001 BFGS: 161 15:07:47 -651.260076 0.000000 BFGS: 162 15:07:47 -651.260076 0.000000 BFGS: 163 15:07:47 -651.260076 0.000000 BFGS: 164 15:07:47 -651.260076 0.000000 BFGS: 165 15:07:47 -651.260076 0.000000 BFGS: 166 15:07:47 -651.260076 0.000000 BFGS: 167 15:07:47 -651.260076 0.000000 BFGS: 168 15:07:47 -651.260076 0.000000 Minimization converged after 168 steps. Maximum force component: 7.66189468337855e-09 eV/Angstrom Maximum stress component: 9.22201299192918e-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] [2.05495095e-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] [0.00000000e+00 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] [1.79336357e-36 2.77927488e-01 6.28947590e-01] [5.00000000e-01 2.22072512e-01 1.28947590e-01] [5.00000000e-01 7.77927488e-01 6.28947590e-01] [2.65944117e-37 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([14.00064533718593, 16.80752152080782, 4.87077566697532]) forces = [[ 0.00000000e+00 -7.66189468e-09 -1.24633759e-09] [ 0.00000000e+00 7.66189468e-09 -1.24633759e-09] [ 0.00000000e+00 -7.66189468e-09 -1.24633759e-09] [-1.07857048e-32 7.66189468e-09 -1.24633759e-09] [ 2.15714097e-32 -9.16568522e-10 4.11823336e-09] [ 4.31428194e-32 9.16568522e-10 4.11823336e-09] [ 0.00000000e+00 -9.16568522e-10 4.11823336e-09] [-7.54999339e-32 9.16568522e-10 4.11823336e-09] [ 3.30776154e-09 -5.51821473e-09 -8.06676085e-10] [-3.30776154e-09 5.51821473e-09 -8.06676085e-10] [ 3.30776154e-09 5.51821473e-09 -8.06676085e-10] [-3.30776154e-09 -5.51821473e-09 -8.06676085e-10] [ 3.30776154e-09 -5.51821473e-09 -8.06676085e-10] [-3.30776154e-09 5.51821473e-09 -8.06676085e-10] [ 3.30776154e-09 5.51821473e-09 -8.06676085e-10] [-3.30776154e-09 -5.51821473e-09 -8.06676085e-10] [-4.13741250e-09 -2.07253563e-10 4.55971773e-09] [ 4.13741250e-09 2.07253563e-10 4.55971773e-09] [-4.13741250e-09 2.07253563e-10 4.55971773e-09] [ 4.13741250e-09 -2.07253563e-10 4.55971773e-09] [-4.13741250e-09 -2.07253563e-10 4.55971773e-09] [ 4.13741250e-09 2.07253563e-10 4.55971773e-09] [-4.13741250e-09 2.07253563e-10 4.55971773e-09] [ 4.13741250e-09 -2.07253563e-10 4.55971773e-09] [ 7.33610284e-10 5.24534646e-09 -4.64400792e-10] [-7.33610284e-10 -5.24534646e-09 -4.64400792e-10] [ 7.33610284e-10 -5.24534646e-09 -4.64400792e-10] [-7.33610284e-10 5.24534646e-09 -4.64400792e-10] [ 7.33610284e-10 5.24534646e-09 -4.64400792e-10] [-7.33610284e-10 -5.24534646e-09 -4.64400792e-10] [ 7.33610284e-10 -5.24534646e-09 -4.64400792e-10] [-7.33610284e-10 5.24534646e-09 -4.64400792e-10] [ 3.75812952e-09 -2.58938142e-09 -1.75937205e-09] [-3.75812952e-09 2.58938142e-09 -1.75937205e-09] [ 3.75812952e-09 2.58938142e-09 -1.75937205e-09] [-3.75812952e-09 -2.58938142e-09 -1.75937205e-09] [ 3.75812952e-09 -2.58938142e-09 -1.75937205e-09] [-3.75812952e-09 2.58938142e-09 -1.75937205e-09] [ 3.75812952e-09 2.58938142e-09 -1.75937205e-09] [-3.75812952e-09 -2.58938142e-09 -1.75937205e-09] [ 8.59412916e-10 2.07922950e-09 -4.20725272e-09] [-8.59412916e-10 -2.07922950e-09 -4.20725272e-09] [ 8.59412916e-10 -2.07922950e-09 -4.20725272e-09] [-8.59412916e-10 2.07922950e-09 -4.20725272e-09] [ 8.59412916e-10 2.07922950e-09 -4.20725272e-09] [-8.59412916e-10 -2.07922950e-09 -4.20725272e-09] [ 8.59412916e-10 -2.07922950e-09 -4.20725272e-09] [-8.59412916e-10 2.07922950e-09 -4.20725272e-09] [ 0.00000000e+00 -5.56876663e-09 4.47402365e-09] [ 0.00000000e+00 5.56876663e-09 4.47402365e-09] [ 0.00000000e+00 -5.56876663e-09 4.47402365e-09] [ 0.00000000e+00 5.56876663e-09 4.47402365e-09] [ 0.00000000e+00 3.38606959e-09 2.85316272e-10] [ 0.00000000e+00 -3.38606959e-09 2.85316272e-10] [ 0.00000000e+00 3.38606959e-09 2.85316272e-10] [ 0.00000000e+00 -3.38606959e-09 2.85316272e-10] [-1.56867506e-09 -2.66813584e-09 -3.91718597e-09] [ 1.56867506e-09 2.66813584e-09 -3.91718597e-09] [-1.56867506e-09 2.66813584e-09 -3.91718597e-09] [ 1.56867506e-09 -2.66813584e-09 -3.91718597e-09] [-1.56867506e-09 -2.66813584e-09 -3.91718597e-09] [ 1.56867506e-09 2.66813584e-09 -3.91718597e-09] [-1.56867506e-09 2.66813584e-09 -3.91718597e-09] [ 1.56867506e-09 -2.66813584e-09 -3.91718597e-09] [-3.49952892e-09 3.75453864e-10 2.77955574e-09] [ 3.49952892e-09 -3.75453864e-10 2.77955574e-09] [-3.49952892e-09 -3.75453864e-10 2.77955574e-09] [ 3.49952892e-09 3.75453864e-10 2.77955574e-09] [-3.49952892e-09 3.75453864e-10 2.77955574e-09] [ 3.49952892e-09 -3.75453864e-10 2.77955574e-09] [-3.49952892e-09 -3.75453864e-10 2.77955574e-09] [ 3.49952892e-09 3.75453864e-10 2.77955574e-09]] stress = [-3.78754367e-11 -3.02170041e-12 9.22201299e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.045278828862243 =============================================== 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