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 16:54:20 -547.961142 1.0267 BFGS: 1 16:54:20 -548.406741 0.6016 BFGS: 2 16:54:20 -548.691312 0.3529 BFGS: 3 16:54:21 -548.733708 0.3095 BFGS: 4 16:54:21 -548.771343 0.2563 BFGS: 5 16:54:21 -548.782796 0.2443 BFGS: 6 16:54:21 -548.796144 0.2310 BFGS: 7 16:54:21 -548.805310 0.2226 BFGS: 8 16:54:22 -548.819482 0.2062 BFGS: 9 16:54:22 -548.837444 0.1821 BFGS: 10 16:54:22 -548.858014 0.1755 BFGS: 11 16:54:22 -548.878497 0.1815 BFGS: 12 16:54:22 -548.897834 0.1602 BFGS: 13 16:54:23 -548.914936 0.1676 BFGS: 14 16:54:23 -548.929908 0.1592 BFGS: 15 16:54:23 -548.944091 0.1344 BFGS: 16 16:54:24 -548.958563 0.1370 BFGS: 17 16:54:25 -548.973419 0.1588 BFGS: 18 16:54:26 -548.988729 0.1843 BFGS: 19 16:54:26 -549.005561 0.1730 BFGS: 20 16:54:28 -549.022767 0.1512 BFGS: 21 16:54:31 -549.037731 0.1392 BFGS: 22 16:54:32 -549.050462 0.1403 BFGS: 23 16:54:33 -549.060939 0.1421 BFGS: 24 16:54:35 -549.069956 0.1427 BFGS: 25 16:54:35 -549.078425 0.1398 BFGS: 26 16:54:36 -549.090165 0.1317 BFGS: 27 16:54:37 -549.099893 0.1184 BFGS: 28 16:54:37 -549.107798 0.1023 BFGS: 29 16:54:39 -549.114282 0.0908 BFGS: 30 16:54:41 -549.119631 0.0776 BFGS: 31 16:54:43 -549.124246 0.0778 BFGS: 32 16:54:45 -549.128548 0.0714 BFGS: 33 16:54:46 -549.132522 0.0896 BFGS: 34 16:54:48 -549.135459 0.0688 BFGS: 35 16:54:50 -549.137073 0.0570 BFGS: 36 16:54:51 -549.138042 0.0553 BFGS: 37 16:54:53 -549.139060 0.0515 BFGS: 38 16:54:54 -549.140398 0.0448 BFGS: 39 16:54:55 -549.141812 0.0447 BFGS: 40 16:54:55 -549.142874 0.0399 BFGS: 41 16:54:57 -549.143518 0.0252 BFGS: 42 16:54:58 -549.143928 0.0197 BFGS: 43 16:54:59 -549.144175 0.0178 BFGS: 44 16:55:00 -549.144281 0.0169 BFGS: 45 16:55:01 -549.144325 0.0164 BFGS: 46 16:55:02 -549.144361 0.0160 BFGS: 47 16:55:04 -549.144412 0.0155 BFGS: 48 16:55:06 -549.144481 0.0148 BFGS: 49 16:55:08 -549.144569 0.0137 BFGS: 50 16:55:08 -549.144665 0.0151 BFGS: 51 16:55:09 -549.144752 0.0124 BFGS: 52 16:55:11 -549.144817 0.0101 BFGS: 53 16:55:12 -549.144867 0.0094 BFGS: 54 16:55:14 -549.144921 0.0088 BFGS: 55 16:55:16 -549.145002 0.0144 BFGS: 56 16:55:16 -549.145137 0.0177 BFGS: 57 16:55:17 -549.145331 0.0157 BFGS: 58 16:55:18 -549.145523 0.0136 BFGS: 59 16:55:19 -549.145632 0.0099 BFGS: 60 16:55:20 -549.145670 0.0089 BFGS: 61 16:55:20 -549.145690 0.0088 BFGS: 62 16:55:21 -549.145718 0.0084 BFGS: 63 16:55:23 -549.145772 0.0094 BFGS: 64 16:55:24 -549.145872 0.0132 BFGS: 65 16:55:25 -549.146014 0.0135 BFGS: 66 16:55:26 -549.146136 0.0087 BFGS: 67 16:55:27 -549.146186 0.0044 BFGS: 68 16:55:28 -549.146196 0.0015 BFGS: 69 16:55:29 -549.146197 0.0008 BFGS: 70 16:55:29 -549.146197 0.0008 BFGS: 71 16:55:29 -549.146197 0.0008 BFGS: 72 16:55:29 -549.146197 0.0008 BFGS: 73 16:55:30 -549.146198 0.0008 BFGS: 74 16:55:32 -549.146198 0.0009 BFGS: 75 16:55:32 -549.146198 0.0009 BFGS: 76 16:55:33 -549.146198 0.0008 BFGS: 77 16:55:34 -549.146199 0.0008 BFGS: 78 16:55:34 -549.146199 0.0007 BFGS: 79 16:55:35 -549.146199 0.0007 BFGS: 80 16:55:36 -549.146200 0.0010 BFGS: 81 16:55:37 -549.146201 0.0010 BFGS: 82 16:55:38 -549.146201 0.0005 BFGS: 83 16:55:38 -549.146201 0.0001 BFGS: 84 16:55:38 -549.146201 0.0000 BFGS: 85 16:55:39 -549.146201 0.0000 BFGS: 86 16:55:39 -549.146201 0.0000 BFGS: 87 16:55:40 -549.146201 0.0000 BFGS: 88 16:55:40 -549.146201 0.0000 BFGS: 89 16:55:41 -549.146201 0.0000 BFGS: 90 16:55:41 -549.146201 0.0000 BFGS: 91 16:55:41 -549.146201 0.0000 Minimization converged after 91 steps. Maximum force component: 2.6832742911278577e-09 eV/Angstrom Maximum stress component: 1.3839812358496204e-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 = [[4.59177481e-41 6.51786863e-01 8.95052800e-02] [8.59555011e-36 3.48213137e-01 5.89505280e-01] [5.00000000e-01 1.51786863e-01 8.95052800e-02] [5.00000000e-01 8.48213137e-01 5.89505280e-01] [9.44803584e-37 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] [4.86911801e-37 7.25434572e-01 2.85445203e-01] [0.00000000e+00 2.74565428e-01 7.85445203e-01] [5.00000000e-01 2.25434572e-01 2.85445203e-01] [5.00000000e-01 7.74565428e-01 7.85445203e-01] [8.26519465e-38 6.23725056e-01 7.83789703e-01] [0.00000000e+00 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([13.964168042170183, 17.35439882744794, 5.018153371440737]) forces = [[ 0.00000000e+00 -1.76575279e-10 1.17065057e-09] [ 0.00000000e+00 1.76575279e-10 1.17065057e-09] [ 0.00000000e+00 -1.76575279e-10 1.17065057e-09] [ 0.00000000e+00 1.76575279e-10 1.17065057e-09] [ 0.00000000e+00 8.69578985e-10 -9.62305420e-10] [ 0.00000000e+00 -8.69578985e-10 -9.62305420e-10] [ 0.00000000e+00 8.69578985e-10 -9.62305420e-10] [ 0.00000000e+00 -8.69578985e-10 -9.62305420e-10] [-1.13455613e-10 9.75615711e-10 -6.81403657e-11] [ 1.13455613e-10 -9.75615711e-10 -6.81403657e-11] [-1.13455613e-10 -9.75615711e-10 -6.81403657e-11] [ 1.13455613e-10 9.75615711e-10 -6.81403657e-11] [-1.13455613e-10 9.75615711e-10 -6.81403657e-11] [ 1.13455613e-10 -9.75615711e-10 -6.81403657e-11] [-1.13455613e-10 -9.75615711e-10 -6.81403657e-11] [ 1.13455613e-10 9.75615711e-10 -6.81403657e-11] [-5.37491543e-10 -1.63740411e-09 -9.18482692e-10] [ 5.37491543e-10 1.63740411e-09 -9.18482692e-10] [-5.37491543e-10 1.63740411e-09 -9.18482692e-10] [ 5.37491543e-10 -1.63740411e-09 -9.18482692e-10] [-5.37491543e-10 -1.63740411e-09 -9.18482692e-10] [ 5.37491543e-10 1.63740411e-09 -9.18482692e-10] [-5.37491543e-10 1.63740411e-09 -9.18482692e-10] [ 5.37491543e-10 -1.63740411e-09 -9.18482692e-10] [-4.52763022e-10 -1.58647591e-10 4.72660418e-11] [ 4.52763022e-10 1.58647591e-10 4.72660418e-11] [-4.52763022e-10 1.58647591e-10 4.72660418e-11] [ 4.52763022e-10 -1.58647591e-10 4.72660418e-11] [-4.52763022e-10 -1.58647591e-10 4.72660418e-11] [ 4.52763022e-10 1.58647591e-10 4.72660418e-11] [-4.52763022e-10 1.58647591e-10 4.72660418e-11] [ 4.52763022e-10 -1.58647591e-10 4.72660418e-11] [-2.07332706e-11 3.87728880e-10 1.35456297e-10] [ 2.07332706e-11 -3.87728880e-10 1.35456297e-10] [-2.07332706e-11 -3.87728880e-10 1.35456297e-10] [ 2.07332706e-11 3.87728880e-10 1.35456297e-10] [-2.07332706e-11 3.87728880e-10 1.35456297e-10] [ 2.07332706e-11 -3.87728880e-10 1.35456297e-10] [-2.07332706e-11 -3.87728880e-10 1.35456297e-10] [ 2.07332706e-11 3.87728880e-10 1.35456297e-10] [-2.68327429e-09 -1.33053252e-09 8.55508048e-10] [ 2.68327429e-09 1.33053252e-09 8.55508048e-10] [-2.68327429e-09 1.33053252e-09 8.55508048e-10] [ 2.68327429e-09 -1.33053252e-09 8.55508048e-10] [-2.68327429e-09 -1.33053252e-09 8.55508048e-10] [ 2.68327429e-09 1.33053252e-09 8.55508048e-10] [-2.68327429e-09 1.33053252e-09 8.55508048e-10] [ 2.68327429e-09 -1.33053252e-09 8.55508048e-10] [ 0.00000000e+00 2.23277888e-09 -1.31494251e-09] [ 0.00000000e+00 -2.23277888e-09 -1.31494251e-09] [ 0.00000000e+00 2.23277888e-09 -1.31494251e-09] [ 0.00000000e+00 -2.23277888e-09 -1.31494251e-09] [ 0.00000000e+00 -5.02170978e-10 -2.73286151e-10] [ 0.00000000e+00 5.02170978e-10 -2.73286151e-10] [ 0.00000000e+00 -5.02170978e-10 -2.73286151e-10] [ 0.00000000e+00 5.02170978e-10 -2.73286151e-10] [ 1.08363726e-09 9.11910368e-10 4.75593336e-10] [-1.08363726e-09 -9.11910368e-10 4.75593336e-10] [ 1.08363726e-09 -9.11910368e-10 4.75593336e-10] [-1.08363726e-09 9.11910368e-10 4.75593336e-10] [ 1.08363726e-09 9.11910368e-10 4.75593336e-10] [-1.08363726e-09 -9.11910368e-10 4.75593336e-10] [ 1.08363726e-09 -9.11910368e-10 4.75593336e-10] [-1.08363726e-09 9.11910368e-10 4.75593336e-10] [-1.01578656e-09 3.71342060e-10 1.62741419e-10] [ 1.01578656e-09 -3.71342060e-10 1.62741419e-10] [-1.01578656e-09 -3.71342060e-10 1.62741419e-10] [ 1.01578656e-09 3.71342060e-10 1.62741419e-10] [-1.01578656e-09 3.71342060e-10 1.62741419e-10] [ 1.01578656e-09 -3.71342060e-10 1.62741419e-10] [-1.01578656e-09 -3.71342060e-10 1.62741419e-10] [ 1.01578656e-09 3.71342060e-10 1.62741419e-10]] stress = [-1.38398124e-11 -4.50563994e-12 1.17002398e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.627030572156705 =============================================== ==== 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 16:55:57 -547.518043 1.0290 BFGS: 1 16:55:57 -547.858647 0.5649 BFGS: 2 16:55:57 -548.039892 0.3770 BFGS: 3 16:55:58 -548.087066 0.3321 BFGS: 4 16:55:58 -548.131198 0.2765 BFGS: 5 16:55:58 -548.148781 0.2611 BFGS: 6 16:55:58 -548.171757 0.2476 BFGS: 7 16:55:58 -548.194017 0.2407 BFGS: 8 16:55:59 -548.225598 0.2328 BFGS: 9 16:55:59 -548.259690 0.2295 BFGS: 10 16:55:59 -548.294682 0.2410 BFGS: 11 16:55:59 -548.330105 0.2760 BFGS: 12 16:55:59 -548.364606 0.2948 BFGS: 13 16:56:00 -548.397060 0.2864 BFGS: 14 16:56:00 -548.426756 0.2545 BFGS: 15 16:56:00 -548.453153 0.2425 BFGS: 16 16:56:00 -548.476929 0.2614 BFGS: 17 16:56:01 -548.498982 0.2785 BFGS: 18 16:56:01 -548.520498 0.2922 BFGS: 19 16:56:01 -548.542524 0.2999 BFGS: 20 16:56:02 -548.563004 0.2976 BFGS: 21 16:56:02 -548.582068 0.2875 BFGS: 22 16:56:02 -548.604050 0.2723 BFGS: 23 16:56:02 -548.626412 0.2597 BFGS: 24 16:56:03 -548.647710 0.2518 BFGS: 25 16:56:03 -548.668121 0.2467 BFGS: 26 16:56:04 -548.687515 0.2434 BFGS: 27 16:56:04 -548.705881 0.2412 BFGS: 28 16:56:04 -548.723215 0.2395 BFGS: 29 16:56:05 -548.739600 0.2380 BFGS: 30 16:56:05 -548.755184 0.2365 BFGS: 31 16:56:05 -548.770079 0.2349 BFGS: 32 16:56:06 -548.784385 0.2330 BFGS: 33 16:56:06 -548.798185 0.2307 BFGS: 34 16:56:08 -548.811540 0.2280 BFGS: 35 16:56:08 -548.824491 0.2248 BFGS: 36 16:56:09 -548.837059 0.2210 BFGS: 37 16:56:10 -548.849245 0.2166 BFGS: 38 16:56:11 -548.861033 0.2115 BFGS: 39 16:56:11 -548.872393 0.2056 BFGS: 40 16:56:12 -548.883275 0.1989 BFGS: 41 16:56:13 -548.893617 0.1913 BFGS: 42 16:56:14 -548.903344 0.1828 BFGS: 43 16:56:15 -548.912343 0.1728 BFGS: 44 16:56:16 -548.920703 0.1611 BFGS: 45 16:56:17 -548.928220 0.1475 BFGS: 46 16:56:18 -548.934806 0.1315 BFGS: 47 16:56:19 -548.940682 0.1126 BFGS: 48 16:56:19 -548.944899 0.1025 BFGS: 49 16:56:20 -548.952292 0.0913 BFGS: 50 16:56:20 -548.958129 0.0880 BFGS: 51 16:56:21 -548.964109 0.0875 BFGS: 52 16:56:22 -548.970474 0.0846 BFGS: 53 16:56:23 -548.975103 0.0786 BFGS: 54 16:56:24 -548.978387 0.0714 BFGS: 55 16:56:26 -548.980900 0.0665 BFGS: 56 16:56:26 -548.982880 0.0685 BFGS: 57 16:56:27 -548.984647 0.0698 BFGS: 58 16:56:29 -548.986712 0.0696 BFGS: 59 16:56:31 -548.990035 0.0674 BFGS: 60 16:56:32 -548.992698 0.0642 BFGS: 61 16:56:33 -548.994313 0.0619 BFGS: 62 16:56:35 -548.995334 0.0607 BFGS: 63 16:56:36 -548.996209 0.0600 BFGS: 64 16:56:38 -548.996894 0.0593 BFGS: 65 16:56:38 -548.997395 0.0584 BFGS: 66 16:56:39 -548.997963 0.0565 BFGS: 67 16:56:40 -548.998990 0.0521 BFGS: 68 16:56:41 -549.000546 0.0444 BFGS: 69 16:56:43 -549.002393 0.0394 BFGS: 70 16:56:44 -549.003850 0.0399 BFGS: 71 16:56:45 -549.004996 0.0390 BFGS: 72 16:56:46 -549.006400 0.0372 BFGS: 73 16:56:46 -549.008479 0.0357 BFGS: 74 16:56:47 -549.010634 0.0385 BFGS: 75 16:56:47 -549.011869 0.0267 BFGS: 76 16:56:48 -549.012258 0.0187 BFGS: 77 16:56:49 -549.012434 0.0136 BFGS: 78 16:56:49 -549.012619 0.0130 BFGS: 79 16:56:50 -549.012776 0.0118 BFGS: 80 16:56:51 -549.012867 0.0107 BFGS: 81 16:56:51 -549.012920 0.0107 BFGS: 82 16:56:51 -549.012973 0.0113 BFGS: 83 16:56:52 -549.013036 0.0112 BFGS: 84 16:56:52 -549.013109 0.0109 BFGS: 85 16:56:53 -549.013195 0.0100 BFGS: 86 16:56:54 -549.013290 0.0084 BFGS: 87 16:56:54 -549.013369 0.0062 BFGS: 88 16:56:54 -549.013406 0.0048 BFGS: 89 16:56:54 -549.013415 0.0043 BFGS: 90 16:56:55 -549.013416 0.0044 BFGS: 91 16:56:55 -549.013417 0.0044 BFGS: 92 16:56:56 -549.013419 0.0044 BFGS: 93 16:56:56 -549.013424 0.0042 BFGS: 94 16:56:57 -549.013433 0.0044 BFGS: 95 16:56:57 -549.013450 0.0054 BFGS: 96 16:56:58 -549.013479 0.0064 BFGS: 97 16:56:59 -549.013509 0.0052 BFGS: 98 16:57:00 -549.013525 0.0024 BFGS: 99 16:57:04 -549.013529 0.0012 BFGS: 100 16:57:06 -549.013529 0.0006 BFGS: 101 16:57:07 -549.013529 0.0002 BFGS: 102 16:57:08 -549.013529 0.0000 BFGS: 103 16:57:09 -549.013529 0.0000 BFGS: 104 16:57:12 -549.013529 0.0000 BFGS: 105 16:57:14 -549.013529 0.0000 BFGS: 106 16:57:16 -549.013529 0.0000 BFGS: 107 16:57:16 -549.013529 0.0000 BFGS: 108 16:57:17 -549.013529 0.0000 BFGS: 109 16:57:19 -549.013529 0.0000 BFGS: 110 16:57:20 -549.013529 0.0000 BFGS: 111 16:57:21 -549.013529 0.0000 BFGS: 112 16:57:23 -549.013529 0.0000 Minimization converged after 112 steps. Maximum force component: 4.9468334619579e-09 eV/Angstrom Maximum stress component: 2.523149191757639e-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] [4.74899659e-36 6.97755028e-01 8.31918726e-01] [1.56341036e-36 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] [4.40432989e-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] [0.00000000e+00 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([14.05993773234314, 17.265264995814142, 5.009739442769199]) forces = [[ 0.00000000e+00 4.08894450e-09 4.94683346e-09] [ 0.00000000e+00 -4.08894450e-09 4.94683346e-09] [ 0.00000000e+00 4.08894450e-09 4.94683346e-09] [ 0.00000000e+00 -4.08894450e-09 4.94683346e-09] [ 0.00000000e+00 4.82286381e-10 -2.96355724e-09] [ 0.00000000e+00 -4.82286381e-10 -2.96355724e-09] [ 0.00000000e+00 4.82286381e-10 -2.96355724e-09] [ 0.00000000e+00 -4.82286381e-10 -2.96355724e-09] [-3.74431562e-10 9.29110866e-10 -2.80330338e-10] [ 3.74431562e-10 -9.29110866e-10 -2.80330338e-10] [-3.74431562e-10 -9.29110866e-10 -2.80330338e-10] [ 3.74431562e-10 9.29110866e-10 -2.80330338e-10] [-3.74431562e-10 9.29110866e-10 -2.80330338e-10] [ 3.74431562e-10 -9.29110866e-10 -2.80330338e-10] [-3.74431562e-10 -9.29110866e-10 -2.80330338e-10] [ 3.74431562e-10 9.29110866e-10 -2.80330338e-10] [-6.85488361e-10 -9.77231768e-10 -1.33424214e-09] [ 6.85488361e-10 9.77231768e-10 -1.33424214e-09] [-6.85488361e-10 9.77231768e-10 -1.33424214e-09] [ 6.85488361e-10 -9.77231768e-10 -1.33424214e-09] [-6.85488361e-10 -9.77231768e-10 -1.33424214e-09] [ 6.85488361e-10 9.77231768e-10 -1.33424214e-09] [-6.85488361e-10 9.77231768e-10 -1.33424214e-09] [ 6.85488361e-10 -9.77231768e-10 -1.33424214e-09] [-1.89110293e-09 6.79381853e-10 -1.39916558e-09] [ 1.89110293e-09 -6.79381853e-10 -1.39916558e-09] [-1.89110293e-09 -6.79381853e-10 -1.39916558e-09] [ 1.89110293e-09 6.79381853e-10 -1.39916558e-09] [-1.89110293e-09 6.79381853e-10 -1.39916558e-09] [ 1.89110293e-09 -6.79381853e-10 -1.39916558e-09] [-1.89110293e-09 -6.79381853e-10 -1.39916558e-09] [ 1.89110293e-09 6.79381853e-10 -1.39916558e-09] [-1.24396512e-09 6.29099614e-10 1.27811963e-09] [ 1.24396512e-09 -6.29099614e-10 1.27811963e-09] [-1.24396512e-09 -6.29099614e-10 1.27811963e-09] [ 1.24396512e-09 6.29099614e-10 1.27811963e-09] [-1.24396512e-09 6.29099614e-10 1.27811963e-09] [ 1.24396512e-09 -6.29099614e-10 1.27811963e-09] [-1.24396512e-09 -6.29099614e-10 1.27811963e-09] [ 1.24396512e-09 6.29099614e-10 1.27811963e-09] [-3.23101113e-09 -1.31126572e-09 9.33425545e-10] [ 3.23101113e-09 1.31126572e-09 9.33425545e-10] [-3.23101113e-09 1.31126572e-09 9.33425545e-10] [ 3.23101113e-09 -1.31126572e-09 9.33425545e-10] [-3.23101113e-09 -1.31126572e-09 9.33425545e-10] [ 3.23101113e-09 1.31126572e-09 9.33425545e-10] [-3.23101113e-09 1.31126572e-09 9.33425545e-10] [ 3.23101113e-09 -1.31126572e-09 9.33425545e-10] [ 0.00000000e+00 -4.21231415e-09 -3.18826271e-09] [ 0.00000000e+00 4.21231415e-09 -3.18826271e-09] [ 0.00000000e+00 -4.21231415e-09 -3.18826271e-09] [ 0.00000000e+00 4.21231415e-09 -3.18826271e-09] [ 0.00000000e+00 -2.58206304e-10 1.82043806e-09] [ 0.00000000e+00 2.58206304e-10 1.82043806e-09] [ 0.00000000e+00 -2.58206304e-10 1.82043806e-09] [ 0.00000000e+00 2.58206304e-10 1.82043806e-09] [ 7.08587405e-11 -2.35235069e-09 1.42651407e-09] [-7.08587405e-11 2.35235069e-09 1.42651407e-09] [ 7.08587405e-11 2.35235069e-09 1.42651407e-09] [-7.08587405e-11 -2.35235069e-09 1.42651407e-09] [ 7.08587405e-11 -2.35235069e-09 1.42651407e-09] [-7.08587405e-11 2.35235069e-09 1.42651407e-09] [ 7.08587405e-11 2.35235069e-09 1.42651407e-09] [-7.08587405e-11 -2.35235069e-09 1.42651407e-09] [ 3.77643312e-09 -2.11908904e-09 -9.32047339e-10] [-3.77643312e-09 2.11908904e-09 -9.32047339e-10] [ 3.77643312e-09 2.11908904e-09 -9.32047339e-10] [-3.77643312e-09 -2.11908904e-09 -9.32047339e-10] [ 3.77643312e-09 -2.11908904e-09 -9.32047339e-10] [-3.77643312e-09 2.11908904e-09 -9.32047339e-10] [ 3.77643312e-09 2.11908904e-09 -9.32047339e-10] [-3.77643312e-09 -2.11908904e-09 -9.32047339e-10]] stress = [ 1.33752346e-11 -2.52314919e-11 8.74220251e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.625187906072528 =============================================== 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