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_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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 -547.961142 1.026665 BFGS: 1 15:07:05 -548.406741 0.601640 BFGS: 2 15:07:05 -548.691312 0.352905 BFGS: 3 15:07:05 -548.733708 0.309509 BFGS: 4 15:07:05 -548.771343 0.256315 BFGS: 5 15:07:06 -548.782796 0.244287 BFGS: 6 15:07:06 -548.796144 0.230994 BFGS: 7 15:07:06 -548.805310 0.222613 BFGS: 8 15:07:06 -548.819482 0.206163 BFGS: 9 15:07:06 -548.837444 0.182087 BFGS: 10 15:07:06 -548.858014 0.175518 BFGS: 11 15:07:06 -548.878497 0.181469 BFGS: 12 15:07:06 -548.897834 0.160207 BFGS: 13 15:07:06 -548.914936 0.167558 BFGS: 14 15:07:06 -548.929908 0.159203 BFGS: 15 15:07:07 -548.944091 0.134404 BFGS: 16 15:07:07 -548.958563 0.137012 BFGS: 17 15:07:07 -548.973419 0.158829 BFGS: 18 15:07:07 -548.988729 0.184257 BFGS: 19 15:07:07 -549.005561 0.172960 BFGS: 20 15:07:07 -549.022767 0.151194 BFGS: 21 15:07:07 -549.037731 0.139215 BFGS: 22 15:07:07 -549.050462 0.140259 BFGS: 23 15:07:07 -549.060939 0.142081 BFGS: 24 15:07:08 -549.069956 0.142737 BFGS: 25 15:07:08 -549.078425 0.139820 BFGS: 26 15:07:08 -549.090165 0.131693 BFGS: 27 15:07:08 -549.099893 0.118412 BFGS: 28 15:07:08 -549.107798 0.102297 BFGS: 29 15:07:08 -549.114282 0.090785 BFGS: 30 15:07:08 -549.119631 0.077560 BFGS: 31 15:07:09 -549.124246 0.077820 BFGS: 32 15:07:09 -549.128548 0.071421 BFGS: 33 15:07:09 -549.132522 0.089639 BFGS: 34 15:07:10 -549.135459 0.068833 BFGS: 35 15:07:10 -549.137073 0.057005 BFGS: 36 15:07:10 -549.138042 0.055255 BFGS: 37 15:07:10 -549.139060 0.051548 BFGS: 38 15:07:10 -549.140398 0.044759 BFGS: 39 15:07:10 -549.141812 0.044723 BFGS: 40 15:07:10 -549.142874 0.039922 BFGS: 41 15:07:10 -549.143518 0.025207 BFGS: 42 15:07:10 -549.143928 0.019660 BFGS: 43 15:07:11 -549.144175 0.017820 BFGS: 44 15:07:11 -549.144281 0.016869 BFGS: 45 15:07:11 -549.144325 0.016412 BFGS: 46 15:07:11 -549.144361 0.016030 BFGS: 47 15:07:11 -549.144412 0.015499 BFGS: 48 15:07:11 -549.144481 0.014753 BFGS: 49 15:07:11 -549.144569 0.013729 BFGS: 50 15:07:12 -549.144665 0.015103 BFGS: 51 15:07:12 -549.144752 0.012378 BFGS: 52 15:07:12 -549.144817 0.010093 BFGS: 53 15:07:12 -549.144867 0.009373 BFGS: 54 15:07:12 -549.144921 0.008846 BFGS: 55 15:07:12 -549.145002 0.014431 BFGS: 56 15:07:12 -549.145137 0.017668 BFGS: 57 15:07:12 -549.145331 0.015681 BFGS: 58 15:07:12 -549.145523 0.013627 BFGS: 59 15:07:12 -549.145632 0.009857 BFGS: 60 15:07:13 -549.145670 0.008877 BFGS: 61 15:07:13 -549.145690 0.008787 BFGS: 62 15:07:13 -549.145718 0.008399 BFGS: 63 15:07:13 -549.145772 0.009401 BFGS: 64 15:07:13 -549.145872 0.013160 BFGS: 65 15:07:13 -549.146014 0.013501 BFGS: 66 15:07:13 -549.146136 0.008665 BFGS: 67 15:07:13 -549.146186 0.004388 BFGS: 68 15:07:13 -549.146196 0.001485 BFGS: 69 15:07:13 -549.146197 0.000846 BFGS: 70 15:07:14 -549.146197 0.000840 BFGS: 71 15:07:14 -549.146197 0.000827 BFGS: 72 15:07:14 -549.146197 0.000831 BFGS: 73 15:07:14 -549.146198 0.000846 BFGS: 74 15:07:14 -549.146198 0.000860 BFGS: 75 15:07:14 -549.146198 0.000860 BFGS: 76 15:07:14 -549.146198 0.000822 BFGS: 77 15:07:14 -549.146199 0.000751 BFGS: 78 15:07:14 -549.146199 0.000667 BFGS: 79 15:07:14 -549.146199 0.000693 BFGS: 80 15:07:14 -549.146200 0.001007 BFGS: 81 15:07:14 -549.146201 0.000998 BFGS: 82 15:07:14 -549.146201 0.000547 BFGS: 83 15:07:15 -549.146201 0.000129 BFGS: 84 15:07:15 -549.146201 0.000017 BFGS: 85 15:07:15 -549.146201 0.000005 BFGS: 86 15:07:15 -549.146201 0.000002 BFGS: 87 15:07:15 -549.146201 0.000000 BFGS: 88 15:07:15 -549.146201 0.000000 BFGS: 89 15:07:16 -549.146201 0.000000 BFGS: 90 15:07:16 -549.146201 0.000000 BFGS: 91 15:07:16 -549.146201 0.000000 Minimization converged after 91 steps. Maximum force component: 2.683220122652597e-09 eV/Angstrom Maximum stress component: 1.3838985372958351e-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 6.51786863e-01 8.95052800e-02] [7.92874359e-38 3.48213137e-01 5.89505280e-01] [5.00000000e-01 1.51786863e-01 8.95052800e-02] [5.00000000e-01 8.48213137e-01 5.89505280e-01] [0.00000000e+00 6.97911125e-01 5.91122718e-01] [0.00000000e+00 3.02088875e-01 9.11227176e-02] [5.00000000e-01 1.97911125e-01 5.91122718e-01] [5.00000000e-01 8.02088875e-01 9.11227176e-02] [7.25149611e-01 9.77981594e-01 5.55806561e-01] [2.74850389e-01 2.20184057e-02 5.58065608e-02] [7.25149611e-01 2.20184057e-02 5.58065608e-02] [2.74850389e-01 9.77981594e-01 5.55806561e-01] [2.25149611e-01 4.77981594e-01 5.55806561e-01] [7.74850389e-01 5.22018406e-01 5.58065608e-02] [2.25149611e-01 5.22018406e-01 5.58065608e-02] [7.74850389e-01 4.77981594e-01 5.55806561e-01] [7.71635427e-01 1.20637306e-01 6.75968055e-01] [2.28364573e-01 8.79362694e-01 1.75968055e-01] [7.71635427e-01 8.79362694e-01 1.75968055e-01] [2.28364573e-01 1.20637306e-01 6.75968055e-01] [2.71635427e-01 6.20637306e-01 6.75968055e-01] [7.28364573e-01 3.79362694e-01 1.75968055e-01] [2.71635427e-01 3.79362694e-01 1.75968055e-01] [7.28364573e-01 6.20637306e-01 6.75968055e-01] [5.94712525e-01 7.42653358e-02 7.23031594e-01] [4.05287475e-01 9.25734664e-01 2.23031594e-01] [5.94712525e-01 9.25734664e-01 2.23031594e-01] [4.05287475e-01 7.42653358e-02 7.23031594e-01] [9.47125246e-02 5.74265336e-01 7.23031594e-01] [9.05287475e-01 4.25734664e-01 2.23031594e-01] [9.47125246e-02 4.25734664e-01 2.23031594e-01] [9.05287475e-01 5.74265336e-01 7.23031594e-01] [7.27239015e-01 2.58415849e-01 8.55727750e-01] [2.72760985e-01 7.41584151e-01 3.55727750e-01] [7.27239015e-01 7.41584151e-01 3.55727750e-01] [2.72760985e-01 2.58415849e-01 8.55727750e-01] [2.27239015e-01 7.58415849e-01 8.55727750e-01] [7.72760985e-01 2.41584151e-01 3.55727750e-01] [2.27239015e-01 2.41584151e-01 3.55727750e-01] [7.72760985e-01 7.58415849e-01 8.55727750e-01] [5.94622641e-01 2.75310348e-01 2.26740293e-01] [4.05377359e-01 7.24689652e-01 7.26740293e-01] [5.94622641e-01 7.24689652e-01 7.26740293e-01] [4.05377359e-01 2.75310348e-01 2.26740293e-01] [9.46226414e-02 7.75310348e-01 2.26740293e-01] [9.05377359e-01 2.24689652e-01 7.26740293e-01] [9.46226414e-02 2.24689652e-01 7.26740293e-01] [9.05377359e-01 7.75310348e-01 2.26740293e-01] [0.00000000e+00 7.25434572e-01 2.85445203e-01] [1.17548000e-37 2.74565428e-01 7.85445203e-01] [5.00000000e-01 2.25434572e-01 2.85445203e-01] [5.00000000e-01 7.74565428e-01 7.85445203e-01] [0.00000000e+00 6.23725056e-01 7.83789703e-01] [5.34486175e-38 3.76274944e-01 2.83789703e-01] [5.00000000e-01 1.23725056e-01 7.83789703e-01] [5.00000000e-01 8.76274944e-01 2.83789703e-01] [7.04904293e-01 4.88713494e-02 7.55199875e-01] [2.95095707e-01 9.51128651e-01 2.55199875e-01] [7.04904293e-01 9.51128651e-01 2.55199875e-01] [2.95095707e-01 4.88713494e-02 7.55199875e-01] [2.04904293e-01 5.48871349e-01 7.55199875e-01] [7.95095707e-01 4.51128651e-01 2.55199875e-01] [2.04904293e-01 4.51128651e-01 2.55199875e-01] [7.95095707e-01 5.48871349e-01 7.55199875e-01] [2.94686596e-01 7.11120060e-01 6.52594419e-01] [7.05313404e-01 2.88879940e-01 1.52594419e-01] [2.94686596e-01 2.88879940e-01 1.52594419e-01] [7.05313404e-01 7.11120060e-01 6.52594419e-01] [7.94686596e-01 2.11120060e-01 6.52594419e-01] [2.05313404e-01 7.88879940e-01 1.52594419e-01] [7.94686596e-01 7.88879940e-01 1.52594419e-01] [2.05313404e-01 2.11120060e-01 6.52594419e-01]] cellpar = Cell([13.964168042170188, 17.354398827447937, 5.018153371440737]) forces = [[ 0.00000000e+00 -1.76556506e-10 1.17069528e-09] [ 0.00000000e+00 1.76556506e-10 1.17069528e-09] [ 0.00000000e+00 -1.76556506e-10 1.17069528e-09] [ 0.00000000e+00 1.76556506e-10 1.17069528e-09] [ 0.00000000e+00 8.69447209e-10 -9.62213258e-10] [ 0.00000000e+00 -8.69447209e-10 -9.62213258e-10] [ 0.00000000e+00 8.69447209e-10 -9.62213258e-10] [ 0.00000000e+00 -8.69447209e-10 -9.62213258e-10] [-1.13473658e-10 9.75560742e-10 -6.81747068e-11] [ 1.13473658e-10 -9.75560742e-10 -6.81747068e-11] [-1.13473658e-10 -9.75560742e-10 -6.81747068e-11] [ 1.13473658e-10 9.75560742e-10 -6.81747068e-11] [-1.13473658e-10 9.75560742e-10 -6.81747068e-11] [ 1.13473658e-10 -9.75560742e-10 -6.81747068e-11] [-1.13473658e-10 -9.75560742e-10 -6.81747068e-11] [ 1.13473658e-10 9.75560742e-10 -6.81747068e-11] [-5.37496193e-10 -1.63734352e-09 -9.18470688e-10] [ 5.37496193e-10 1.63734352e-09 -9.18470688e-10] [-5.37496193e-10 1.63734352e-09 -9.18470688e-10] [ 5.37496193e-10 -1.63734352e-09 -9.18470688e-10] [-5.37496193e-10 -1.63734352e-09 -9.18470688e-10] [ 5.37496193e-10 1.63734352e-09 -9.18470688e-10] [-5.37496193e-10 1.63734352e-09 -9.18470688e-10] [ 5.37496193e-10 -1.63734352e-09 -9.18470688e-10] [-4.52841029e-10 -1.58658135e-10 4.72534512e-11] [ 4.52841029e-10 1.58658135e-10 4.72534512e-11] [-4.52841029e-10 1.58658135e-10 4.72534512e-11] [ 4.52841029e-10 -1.58658135e-10 4.72534512e-11] [-4.52841029e-10 -1.58658135e-10 4.72534512e-11] [ 4.52841029e-10 1.58658135e-10 4.72534512e-11] [-4.52841029e-10 1.58658135e-10 4.72534512e-11] [ 4.52841029e-10 -1.58658135e-10 4.72534512e-11] [-2.07220221e-11 3.87728495e-10 1.35491109e-10] [ 2.07220221e-11 -3.87728495e-10 1.35491109e-10] [-2.07220221e-11 -3.87728495e-10 1.35491109e-10] [ 2.07220221e-11 3.87728495e-10 1.35491109e-10] [-2.07220221e-11 3.87728495e-10 1.35491109e-10] [ 2.07220221e-11 -3.87728495e-10 1.35491109e-10] [-2.07220221e-11 -3.87728495e-10 1.35491109e-10] [ 2.07220221e-11 3.87728495e-10 1.35491109e-10] [-2.68322012e-09 -1.33054835e-09 8.55500357e-10] [ 2.68322012e-09 1.33054835e-09 8.55500357e-10] [-2.68322012e-09 1.33054835e-09 8.55500357e-10] [ 2.68322012e-09 -1.33054835e-09 8.55500357e-10] [-2.68322012e-09 -1.33054835e-09 8.55500357e-10] [ 2.68322012e-09 1.33054835e-09 8.55500357e-10] [-2.68322012e-09 1.33054835e-09 8.55500357e-10] [ 2.68322012e-09 -1.33054835e-09 8.55500357e-10] [ 0.00000000e+00 2.23283865e-09 -1.31502273e-09] [ 0.00000000e+00 -2.23283865e-09 -1.31502273e-09] [ 0.00000000e+00 2.23283865e-09 -1.31502273e-09] [ 0.00000000e+00 -2.23283865e-09 -1.31502273e-09] [ 0.00000000e+00 -5.02056070e-10 -2.73318979e-10] [ 0.00000000e+00 5.02056070e-10 -2.73318979e-10] [ 0.00000000e+00 -5.02056070e-10 -2.73318979e-10] [ 0.00000000e+00 5.02056070e-10 -2.73318979e-10] [ 1.08370515e-09 9.11963701e-10 4.75619846e-10] [-1.08370515e-09 -9.11963701e-10 4.75619846e-10] [ 1.08370515e-09 -9.11963701e-10 4.75619846e-10] [-1.08370515e-09 9.11963701e-10 4.75619846e-10] [ 1.08370515e-09 9.11963701e-10 4.75619846e-10] [-1.08370515e-09 -9.11963701e-10 4.75619846e-10] [ 1.08370515e-09 -9.11963701e-10 4.75619846e-10] [-1.08370515e-09 9.11963701e-10 4.75619846e-10] [-1.01572616e-09 3.71327394e-10 1.62712259e-10] [ 1.01572616e-09 -3.71327394e-10 1.62712259e-10] [-1.01572616e-09 -3.71327394e-10 1.62712259e-10] [ 1.01572616e-09 3.71327394e-10 1.62712259e-10] [-1.01572616e-09 3.71327394e-10 1.62712259e-10] [ 1.01572616e-09 -3.71327394e-10 1.62712259e-10] [-1.01572616e-09 -3.71327394e-10 1.62712259e-10] [ 1.01572616e-09 3.71327394e-10 1.62712259e-10]] stress = [-1.38389854e-11 -4.50487839e-12 1.17003550e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.627030572156697 =============================================== ==== 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 15:07:22 -547.518043 1.028975 BFGS: 1 15:07:22 -547.858647 0.564925 BFGS: 2 15:07:22 -548.039892 0.377036 BFGS: 3 15:07:22 -548.087066 0.332136 BFGS: 4 15:07:22 -548.131198 0.276547 BFGS: 5 15:07:22 -548.148781 0.261139 BFGS: 6 15:07:22 -548.171757 0.247630 BFGS: 7 15:07:22 -548.194017 0.240696 BFGS: 8 15:07:22 -548.225598 0.232821 BFGS: 9 15:07:22 -548.259690 0.229524 BFGS: 10 15:07:23 -548.294682 0.240999 BFGS: 11 15:07:23 -548.330105 0.275966 BFGS: 12 15:07:23 -548.364606 0.294810 BFGS: 13 15:07:23 -548.397060 0.286368 BFGS: 14 15:07:23 -548.426756 0.254531 BFGS: 15 15:07:23 -548.453153 0.242483 BFGS: 16 15:07:23 -548.476929 0.261387 BFGS: 17 15:07:23 -548.498982 0.278507 BFGS: 18 15:07:23 -548.520498 0.292191 BFGS: 19 15:07:24 -548.542524 0.299880 BFGS: 20 15:07:24 -548.563004 0.297579 BFGS: 21 15:07:24 -548.582068 0.287507 BFGS: 22 15:07:24 -548.604050 0.272260 BFGS: 23 15:07:24 -548.626412 0.259665 BFGS: 24 15:07:24 -548.647710 0.251753 BFGS: 25 15:07:25 -548.668121 0.246694 BFGS: 26 15:07:25 -548.687515 0.243426 BFGS: 27 15:07:25 -548.705881 0.241180 BFGS: 28 15:07:25 -548.723215 0.239497 BFGS: 29 15:07:25 -548.739600 0.238036 BFGS: 30 15:07:25 -548.755184 0.236540 BFGS: 31 15:07:25 -548.770079 0.234886 BFGS: 32 15:07:26 -548.784385 0.232963 BFGS: 33 15:07:26 -548.798185 0.230684 BFGS: 34 15:07:26 -548.811540 0.227972 BFGS: 35 15:07:26 -548.824491 0.224758 BFGS: 36 15:07:26 -548.837059 0.220979 BFGS: 37 15:07:26 -548.849245 0.216571 BFGS: 38 15:07:26 -548.861033 0.211473 BFGS: 39 15:07:26 -548.872393 0.205619 BFGS: 40 15:07:27 -548.883275 0.198938 BFGS: 41 15:07:27 -548.893617 0.191348 BFGS: 42 15:07:27 -548.903344 0.182750 BFGS: 43 15:07:27 -548.912343 0.172803 BFGS: 44 15:07:27 -548.920703 0.161090 BFGS: 45 15:07:27 -548.928220 0.147506 BFGS: 46 15:07:28 -548.934806 0.131500 BFGS: 47 15:07:28 -548.940682 0.112641 BFGS: 48 15:07:28 -548.944899 0.102524 BFGS: 49 15:07:28 -548.952292 0.091330 BFGS: 50 15:07:29 -548.958129 0.088026 BFGS: 51 15:07:29 -548.964109 0.087550 BFGS: 52 15:07:29 -548.970474 0.084650 BFGS: 53 15:07:29 -548.975103 0.078579 BFGS: 54 15:07:29 -548.978387 0.071353 BFGS: 55 15:07:29 -548.980900 0.066483 BFGS: 56 15:07:30 -548.982880 0.068491 BFGS: 57 15:07:30 -548.984647 0.069760 BFGS: 58 15:07:30 -548.986712 0.069598 BFGS: 59 15:07:30 -548.990035 0.067420 BFGS: 60 15:07:30 -548.992698 0.064249 BFGS: 61 15:07:30 -548.994313 0.061938 BFGS: 62 15:07:31 -548.995334 0.060724 BFGS: 63 15:07:31 -548.996209 0.060018 BFGS: 64 15:07:31 -548.996894 0.059255 BFGS: 65 15:07:31 -548.997395 0.058395 BFGS: 66 15:07:31 -548.997963 0.056471 BFGS: 67 15:07:31 -548.998990 0.052092 BFGS: 68 15:07:32 -549.000546 0.044446 BFGS: 69 15:07:32 -549.002393 0.039429 BFGS: 70 15:07:32 -549.003850 0.039902 BFGS: 71 15:07:32 -549.004996 0.039020 BFGS: 72 15:07:32 -549.006400 0.037242 BFGS: 73 15:07:32 -549.008479 0.035743 BFGS: 74 15:07:32 -549.010634 0.038543 BFGS: 75 15:07:33 -549.011869 0.026750 BFGS: 76 15:07:33 -549.012258 0.018705 BFGS: 77 15:07:33 -549.012434 0.013558 BFGS: 78 15:07:33 -549.012619 0.013015 BFGS: 79 15:07:33 -549.012776 0.011836 BFGS: 80 15:07:33 -549.012867 0.010696 BFGS: 81 15:07:33 -549.012920 0.010719 BFGS: 82 15:07:33 -549.012973 0.011307 BFGS: 83 15:07:34 -549.013036 0.011165 BFGS: 84 15:07:34 -549.013109 0.010873 BFGS: 85 15:07:34 -549.013195 0.009953 BFGS: 86 15:07:34 -549.013290 0.008415 BFGS: 87 15:07:34 -549.013369 0.006240 BFGS: 88 15:07:34 -549.013406 0.004812 BFGS: 89 15:07:34 -549.013415 0.004327 BFGS: 90 15:07:34 -549.013416 0.004427 BFGS: 91 15:07:35 -549.013417 0.004441 BFGS: 92 15:07:35 -549.013419 0.004367 BFGS: 93 15:07:35 -549.013424 0.004155 BFGS: 94 15:07:35 -549.013433 0.004428 BFGS: 95 15:07:35 -549.013450 0.005399 BFGS: 96 15:07:35 -549.013479 0.006420 BFGS: 97 15:07:35 -549.013509 0.005243 BFGS: 98 15:07:36 -549.013525 0.002379 BFGS: 99 15:07:36 -549.013529 0.001192 BFGS: 100 15:07:36 -549.013529 0.000576 BFGS: 101 15:07:36 -549.013529 0.000164 BFGS: 102 15:07:36 -549.013529 0.000042 BFGS: 103 15:07:36 -549.013529 0.000019 BFGS: 104 15:07:36 -549.013529 0.000009 BFGS: 105 15:07:37 -549.013529 0.000002 BFGS: 106 15:07:37 -549.013529 0.000001 BFGS: 107 15:07:37 -549.013529 0.000001 BFGS: 108 15:07:37 -549.013529 0.000000 BFGS: 109 15:07:37 -549.013529 0.000000 BFGS: 110 15:07:37 -549.013529 0.000000 BFGS: 111 15:07:37 -549.013529 0.000000 BFGS: 112 15:07:37 -549.013529 0.000000 Minimization converged after 112 steps. Maximum force component: 4.946850636587673e-09 eV/Angstrom Maximum stress component: 2.5232404096370346e-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 6.50798407e-01 3.33443697e-01] [0.00000000e+00 3.49201593e-01 8.33443697e-01] [5.00000000e-01 1.50798407e-01 3.33443697e-01] [5.00000000e-01 8.49201593e-01 8.33443697e-01] [3.23848649e-36 6.97755028e-01 8.31918726e-01] [0.00000000e+00 3.02244972e-01 3.31918726e-01] [5.00000000e-01 1.97755028e-01 8.31918726e-01] [5.00000000e-01 8.02244972e-01 3.31918726e-01] [7.25506596e-01 9.79231745e-01 5.32101595e-01] [2.74493404e-01 2.07682545e-02 3.21015953e-02] [7.25506596e-01 2.07682545e-02 3.21015953e-02] [2.74493404e-01 9.79231745e-01 5.32101595e-01] [2.25506596e-01 4.79231745e-01 5.32101595e-01] [7.74493404e-01 5.20768255e-01 3.21015953e-02] [2.25506596e-01 5.20768255e-01 3.21015953e-02] [7.74493404e-01 4.79231745e-01 5.32101595e-01] [7.67020986e-01 1.23719671e-01 6.62774203e-01] [2.32979014e-01 8.76280329e-01 1.62774203e-01] [7.67020986e-01 8.76280329e-01 1.62774203e-01] [2.32979014e-01 1.23719671e-01 6.62774203e-01] [2.67020986e-01 6.23719671e-01 6.62774203e-01] [7.32979014e-01 3.76280329e-01 1.62774203e-01] [2.67020986e-01 3.76280329e-01 1.62774203e-01] [7.32979014e-01 6.23719671e-01 6.62774203e-01] [5.93491104e-01 7.27392408e-02 7.04503565e-01] [4.06508896e-01 9.27260759e-01 2.04503565e-01] [5.93491104e-01 9.27260759e-01 2.04503565e-01] [4.06508896e-01 7.27392408e-02 7.04503565e-01] [9.34911042e-02 5.72739241e-01 7.04503565e-01] [9.06508896e-01 4.27260759e-01 2.04503565e-01] [9.34911042e-02 4.27260759e-01 2.04503565e-01] [9.06508896e-01 5.72739241e-01 7.04503565e-01] [2.37946471e-01 7.69251649e-01 5.35841332e-01] [7.62053529e-01 2.30748351e-01 3.58413323e-02] [2.37946471e-01 2.30748351e-01 3.58413323e-02] [7.62053529e-01 7.69251649e-01 5.35841332e-01] [7.37946471e-01 2.69251649e-01 5.35841332e-01] [2.62053529e-01 7.30748351e-01 3.58413323e-02] [7.37946471e-01 7.30748351e-01 3.58413323e-02] [2.62053529e-01 2.69251649e-01 5.35841332e-01] [5.93436960e-01 2.75853019e-01 1.99663947e-01] [4.06563040e-01 7.24146981e-01 6.99663947e-01] [5.93436960e-01 7.24146981e-01 6.99663947e-01] [4.06563040e-01 2.75853019e-01 1.99663947e-01] [9.34369602e-02 7.75853019e-01 1.99663947e-01] [9.06563040e-01 2.24146981e-01 6.99663947e-01] [9.34369602e-02 2.24146981e-01 6.99663947e-01] [9.06563040e-01 7.75853019e-01 1.99663947e-01] [0.00000000e+00 7.25234132e-01 1.38542888e-01] [2.79501243e-37 2.74765868e-01 6.38542888e-01] [5.00000000e-01 2.25234132e-01 1.38542888e-01] [5.00000000e-01 7.74765868e-01 6.38542888e-01] [0.00000000e+00 6.22692698e-01 6.39613710e-01] [2.96628742e-37 3.77307302e-01 1.39613710e-01] [5.00000000e-01 1.22692698e-01 6.39613710e-01] [5.00000000e-01 8.77307302e-01 1.39613710e-01] [7.03629697e-01 4.91903724e-02 7.34026192e-01] [2.96370303e-01 9.50809628e-01 2.34026192e-01] [7.03629697e-01 9.50809628e-01 2.34026192e-01] [2.96370303e-01 4.91903724e-02 7.34026192e-01] [2.03629697e-01 5.49190372e-01 7.34026192e-01] [7.96370303e-01 4.50809628e-01 2.34026192e-01] [2.03629697e-01 4.50809628e-01 2.34026192e-01] [7.96370303e-01 5.49190372e-01 7.34026192e-01] [2.94138573e-01 7.11708819e-01 7.34329651e-01] [7.05861427e-01 2.88291181e-01 2.34329651e-01] [2.94138573e-01 2.88291181e-01 2.34329651e-01] [7.05861427e-01 7.11708819e-01 7.34329651e-01] [7.94138573e-01 2.11708819e-01 7.34329651e-01] [2.05861427e-01 7.88291181e-01 2.34329651e-01] [7.94138573e-01 7.88291181e-01 2.34329651e-01] [2.05861427e-01 2.11708819e-01 7.34329651e-01]] cellpar = Cell([14.059937732343137, 17.265264995814146, 5.009739442769199]) forces = [[ 0.00000000e+00 4.08896945e-09 4.94685064e-09] [ 0.00000000e+00 -4.08896945e-09 4.94685064e-09] [ 0.00000000e+00 4.08896945e-09 4.94685064e-09] [ 0.00000000e+00 -4.08896945e-09 4.94685064e-09] [ 0.00000000e+00 4.82302396e-10 -2.96356619e-09] [ 0.00000000e+00 -4.82302396e-10 -2.96356619e-09] [ 0.00000000e+00 4.82302396e-10 -2.96356619e-09] [ 0.00000000e+00 -4.82302396e-10 -2.96356619e-09] [-3.74371341e-10 9.29014824e-10 -2.80421739e-10] [ 3.74371341e-10 -9.29014824e-10 -2.80421739e-10] [-3.74371341e-10 -9.29014824e-10 -2.80421739e-10] [ 3.74371341e-10 9.29014824e-10 -2.80421739e-10] [-3.74371341e-10 9.29014824e-10 -2.80421739e-10] [ 3.74371341e-10 -9.29014824e-10 -2.80421739e-10] [-3.74371341e-10 -9.29014824e-10 -2.80421739e-10] [ 3.74371341e-10 9.29014824e-10 -2.80421739e-10] [-6.85532396e-10 -9.77373100e-10 -1.33422120e-09] [ 6.85532396e-10 9.77373100e-10 -1.33422120e-09] [-6.85532396e-10 9.77373100e-10 -1.33422120e-09] [ 6.85532396e-10 -9.77373100e-10 -1.33422120e-09] [-6.85532396e-10 -9.77373100e-10 -1.33422120e-09] [ 6.85532396e-10 9.77373100e-10 -1.33422120e-09] [-6.85532396e-10 9.77373100e-10 -1.33422120e-09] [ 6.85532396e-10 -9.77373100e-10 -1.33422120e-09] [-1.89109506e-09 6.79377778e-10 -1.39915695e-09] [ 1.89109506e-09 -6.79377778e-10 -1.39915695e-09] [-1.89109506e-09 -6.79377778e-10 -1.39915695e-09] [ 1.89109506e-09 6.79377778e-10 -1.39915695e-09] [-1.89109506e-09 6.79377778e-10 -1.39915695e-09] [ 1.89109506e-09 -6.79377778e-10 -1.39915695e-09] [-1.89109506e-09 -6.79377778e-10 -1.39915695e-09] [ 1.89109506e-09 6.79377778e-10 -1.39915695e-09] [-1.24397241e-09 6.29118556e-10 1.27808332e-09] [ 1.24397241e-09 -6.29118556e-10 1.27808332e-09] [-1.24397241e-09 -6.29118556e-10 1.27808332e-09] [ 1.24397241e-09 6.29118556e-10 1.27808332e-09] [-1.24397241e-09 6.29118556e-10 1.27808332e-09] [ 1.24397241e-09 -6.29118556e-10 1.27808332e-09] [-1.24397241e-09 -6.29118556e-10 1.27808332e-09] [ 1.24397241e-09 6.29118556e-10 1.27808332e-09] [-3.23096661e-09 -1.31125790e-09 9.33424264e-10] [ 3.23096661e-09 1.31125790e-09 9.33424264e-10] [-3.23096661e-09 1.31125790e-09 9.33424264e-10] [ 3.23096661e-09 -1.31125790e-09 9.33424264e-10] [-3.23096661e-09 -1.31125790e-09 9.33424264e-10] [ 3.23096661e-09 1.31125790e-09 9.33424264e-10] [-3.23096661e-09 1.31125790e-09 9.33424264e-10] [ 3.23096661e-09 -1.31125790e-09 9.33424264e-10] [ 0.00000000e+00 -4.21235930e-09 -3.18824617e-09] [ 0.00000000e+00 4.21235930e-09 -3.18824617e-09] [ 0.00000000e+00 -4.21235930e-09 -3.18824617e-09] [ 0.00000000e+00 4.21235930e-09 -3.18824617e-09] [ 0.00000000e+00 -2.58179731e-10 1.82040443e-09] [ 0.00000000e+00 2.58179731e-10 1.82040443e-09] [ 0.00000000e+00 -2.58179731e-10 1.82040443e-09] [ 0.00000000e+00 2.58179731e-10 1.82040443e-09] [ 7.08304874e-11 -2.35224422e-09 1.42657074e-09] [-7.08304874e-11 2.35224422e-09 1.42657074e-09] [ 7.08304874e-11 2.35224422e-09 1.42657074e-09] [-7.08304874e-11 -2.35224422e-09 1.42657074e-09] [ 7.08304874e-11 -2.35224422e-09 1.42657074e-09] [-7.08304874e-11 2.35224422e-09 1.42657074e-09] [ 7.08304874e-11 2.35224422e-09 1.42657074e-09] [-7.08304874e-11 -2.35224422e-09 1.42657074e-09] [ 3.77645423e-09 -2.11900797e-09 -9.32000578e-10] [-3.77645423e-09 2.11900797e-09 -9.32000578e-10] [ 3.77645423e-09 2.11900797e-09 -9.32000578e-10] [-3.77645423e-09 -2.11900797e-09 -9.32000578e-10] [ 3.77645423e-09 -2.11900797e-09 -9.32000578e-10] [-3.77645423e-09 2.11900797e-09 -9.32000578e-10] [ 3.77645423e-09 2.11900797e-09 -9.32000578e-10] [-3.77645423e-09 -2.11900797e-09 -9.32000578e-10]] stress = [ 1.33751041e-11 -2.52324041e-11 8.74287644e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.625187906072524 =============================================== 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