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_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 15:07:05 -111.622501 0.296590 BFGS: 1 15:07:05 -111.647569 0.255303 BFGS: 2 15:07:06 -111.730145 0.188563 BFGS: 3 15:07:06 -111.738903 0.184498 BFGS: 4 15:07:06 -111.786317 0.150814 BFGS: 5 15:07:06 -111.792519 0.148131 BFGS: 6 15:07:06 -111.815049 0.139928 BFGS: 7 15:07:07 -111.826833 0.136807 BFGS: 8 15:07:07 -111.837626 0.135494 BFGS: 9 15:07:07 -111.844295 0.135761 BFGS: 10 15:07:07 -111.854241 0.136298 BFGS: 11 15:07:07 -111.866974 0.136394 BFGS: 12 15:07:07 -111.880982 0.136261 BFGS: 13 15:07:07 -111.895097 0.149465 BFGS: 14 15:07:07 -111.910068 0.128265 BFGS: 15 15:07:07 -111.924956 0.148243 BFGS: 16 15:07:07 -111.939061 0.146523 BFGS: 17 15:07:07 -111.951941 0.128426 BFGS: 18 15:07:07 -111.963518 0.113335 BFGS: 19 15:07:07 -111.974219 0.131129 BFGS: 20 15:07:07 -111.984757 0.146986 BFGS: 21 15:07:08 -111.995636 0.151816 BFGS: 22 15:07:08 -112.006962 0.148825 BFGS: 23 15:07:08 -112.018567 0.141253 BFGS: 24 15:07:08 -112.030161 0.132051 BFGS: 25 15:07:08 -112.041546 0.123231 BFGS: 26 15:07:09 -112.052673 0.115413 BFGS: 27 15:07:09 -112.063587 0.122516 BFGS: 28 15:07:10 -112.074303 0.129265 BFGS: 29 15:07:10 -112.084850 0.130572 BFGS: 30 15:07:10 -112.095226 0.133691 BFGS: 31 15:07:10 -112.105409 0.134619 BFGS: 32 15:07:10 -112.115301 0.131786 BFGS: 33 15:07:11 -112.124784 0.125155 BFGS: 34 15:07:11 -112.133722 0.114870 BFGS: 35 15:07:11 -112.141967 0.101238 BFGS: 36 15:07:11 -112.149425 0.085275 BFGS: 37 15:07:11 -112.156280 0.071129 BFGS: 38 15:07:11 -112.161403 0.068756 BFGS: 39 15:07:11 -112.168574 0.065043 BFGS: 40 15:07:11 -112.173641 0.063319 BFGS: 41 15:07:12 -112.177759 0.059060 BFGS: 42 15:07:12 -112.181265 0.058426 BFGS: 43 15:07:12 -112.184434 0.076568 BFGS: 44 15:07:12 -112.186984 0.073114 BFGS: 45 15:07:12 -112.189370 0.051092 BFGS: 46 15:07:12 -112.191977 0.040888 BFGS: 47 15:07:12 -112.194703 0.045625 BFGS: 48 15:07:12 -112.197135 0.043410 BFGS: 49 15:07:12 -112.199157 0.044785 BFGS: 50 15:07:12 -112.200876 0.032620 BFGS: 51 15:07:13 -112.202255 0.032860 BFGS: 52 15:07:13 -112.203281 0.036058 BFGS: 53 15:07:13 -112.204167 0.029966 BFGS: 54 15:07:13 -112.205148 0.027125 BFGS: 55 15:07:14 -112.206265 0.033236 BFGS: 56 15:07:14 -112.207416 0.038642 BFGS: 57 15:07:14 -112.208646 0.040219 BFGS: 58 15:07:14 -112.210207 0.037543 BFGS: 59 15:07:14 -112.212158 0.035528 BFGS: 60 15:07:14 -112.213961 0.034564 BFGS: 61 15:07:14 -112.215093 0.026893 BFGS: 62 15:07:15 -112.215748 0.022402 BFGS: 63 15:07:15 -112.216294 0.020520 BFGS: 64 15:07:15 -112.216809 0.016885 BFGS: 65 15:07:15 -112.217170 0.017245 BFGS: 66 15:07:15 -112.217394 0.014790 BFGS: 67 15:07:15 -112.217599 0.013417 BFGS: 68 15:07:16 -112.217851 0.011984 BFGS: 69 15:07:16 -112.218099 0.013282 BFGS: 70 15:07:16 -112.218274 0.015800 BFGS: 71 15:07:16 -112.218380 0.011855 BFGS: 72 15:07:16 -112.218451 0.006473 BFGS: 73 15:07:16 -112.218493 0.005336 BFGS: 74 15:07:16 -112.218512 0.003919 BFGS: 75 15:07:16 -112.218522 0.003789 BFGS: 76 15:07:16 -112.218530 0.003896 BFGS: 77 15:07:16 -112.218539 0.004012 BFGS: 78 15:07:16 -112.218546 0.005302 BFGS: 79 15:07:16 -112.218552 0.004866 BFGS: 80 15:07:16 -112.218558 0.003775 BFGS: 81 15:07:16 -112.218564 0.003515 BFGS: 82 15:07:16 -112.218568 0.003301 BFGS: 83 15:07:17 -112.218571 0.003162 BFGS: 84 15:07:17 -112.218575 0.003038 BFGS: 85 15:07:17 -112.218580 0.002895 BFGS: 86 15:07:17 -112.218585 0.002751 BFGS: 87 15:07:17 -112.218588 0.002647 BFGS: 88 15:07:17 -112.218589 0.002579 BFGS: 89 15:07:17 -112.218591 0.002501 BFGS: 90 15:07:17 -112.218594 0.002384 BFGS: 91 15:07:17 -112.218597 0.002273 BFGS: 92 15:07:17 -112.218600 0.002257 BFGS: 93 15:07:18 -112.218603 0.002208 BFGS: 94 15:07:18 -112.218606 0.002132 BFGS: 95 15:07:18 -112.218609 0.002596 BFGS: 96 15:07:18 -112.218614 0.003523 BFGS: 97 15:07:18 -112.218620 0.004095 BFGS: 98 15:07:18 -112.218627 0.003739 BFGS: 99 15:07:19 -112.218636 0.002534 BFGS: 100 15:07:19 -112.218643 0.001990 BFGS: 101 15:07:19 -112.218649 0.002229 BFGS: 102 15:07:19 -112.218652 0.002159 BFGS: 103 15:07:19 -112.218656 0.001738 BFGS: 104 15:07:19 -112.218660 0.001790 BFGS: 105 15:07:19 -112.218663 0.002336 BFGS: 106 15:07:19 -112.218667 0.002569 BFGS: 107 15:07:20 -112.218670 0.002309 BFGS: 108 15:07:20 -112.218675 0.001722 BFGS: 109 15:07:20 -112.218680 0.002548 BFGS: 110 15:07:20 -112.218685 0.002759 BFGS: 111 15:07:20 -112.218688 0.002289 BFGS: 112 15:07:20 -112.218691 0.001472 BFGS: 113 15:07:20 -112.218693 0.001086 BFGS: 114 15:07:20 -112.218694 0.001261 BFGS: 115 15:07:20 -112.218695 0.001055 BFGS: 116 15:07:21 -112.218695 0.000629 BFGS: 117 15:07:21 -112.218696 0.000505 BFGS: 118 15:07:21 -112.218696 0.000409 BFGS: 119 15:07:21 -112.218696 0.000550 BFGS: 120 15:07:21 -112.218696 0.000593 BFGS: 121 15:07:21 -112.218696 0.000507 BFGS: 122 15:07:21 -112.218697 0.000737 BFGS: 123 15:07:21 -112.218698 0.001306 BFGS: 124 15:07:21 -112.218699 0.001779 BFGS: 125 15:07:21 -112.218700 0.001816 BFGS: 126 15:07:21 -112.218701 0.001271 BFGS: 127 15:07:21 -112.218701 0.000501 BFGS: 128 15:07:21 -112.218702 0.000411 BFGS: 129 15:07:21 -112.218702 0.000327 BFGS: 130 15:07:21 -112.218702 0.000192 BFGS: 131 15:07:21 -112.218702 0.000066 BFGS: 132 15:07:21 -112.218702 0.000069 BFGS: 133 15:07:21 -112.218702 0.000072 BFGS: 134 15:07:21 -112.218702 0.000073 BFGS: 135 15:07:21 -112.218702 0.000075 BFGS: 136 15:07:21 -112.218702 0.000076 BFGS: 137 15:07:21 -112.218702 0.000078 BFGS: 138 15:07:21 -112.218702 0.000083 BFGS: 139 15:07:22 -112.218702 0.000128 BFGS: 140 15:07:22 -112.218702 0.000187 BFGS: 141 15:07:22 -112.218702 0.000213 BFGS: 142 15:07:22 -112.218702 0.000157 BFGS: 143 15:07:22 -112.218702 0.000072 BFGS: 144 15:07:22 -112.218702 0.000027 BFGS: 145 15:07:22 -112.218702 0.000011 BFGS: 146 15:07:22 -112.218702 0.000002 BFGS: 147 15:07:22 -112.218702 0.000001 BFGS: 148 15:07:22 -112.218702 0.000000 BFGS: 149 15:07:22 -112.218702 0.000000 BFGS: 150 15:07:22 -112.218702 0.000000 BFGS: 151 15:07:22 -112.218702 0.000000 BFGS: 152 15:07:22 -112.218702 0.000000 BFGS: 153 15:07:22 -112.218702 0.000000 BFGS: 154 15:07:23 -112.218702 0.000000 BFGS: 155 15:07:23 -112.218702 0.000000 Minimization converged after 155 steps. Maximum force component: 6.7121180211127135e-09 eV/Angstrom Maximum stress component: 3.0605297627262255e-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 6.51500796e-01 9.26541348e-02] [2.62170870e-36 3.48499204e-01 5.92654135e-01] [5.00000000e-01 1.51500796e-01 9.26541348e-02] [5.00000000e-01 8.48499204e-01 5.92654135e-01] [1.32002227e-37 6.97826536e-01 5.95299889e-01] [0.00000000e+00 3.02173464e-01 9.52998890e-02] [5.00000000e-01 1.97826536e-01 5.95299889e-01] [5.00000000e-01 8.02173464e-01 9.52998890e-02] [7.24705628e-01 9.78116344e-01 5.50352114e-01] [2.75294372e-01 2.18836555e-02 5.03521144e-02] [7.24705628e-01 2.18836555e-02 5.03521144e-02] [2.75294372e-01 9.78116344e-01 5.50352114e-01] [2.24705628e-01 4.78116344e-01 5.50352114e-01] [7.75294372e-01 5.21883656e-01 5.03521144e-02] [2.24705628e-01 5.21883656e-01 5.03521144e-02] [7.75294372e-01 4.78116344e-01 5.50352114e-01] [7.72685532e-01 1.20053963e-01 6.66955070e-01] [2.27314468e-01 8.79946037e-01 1.66955070e-01] [7.72685532e-01 8.79946037e-01 1.66955070e-01] [2.27314468e-01 1.20053963e-01 6.66955070e-01] [2.72685532e-01 6.20053963e-01 6.66955070e-01] [7.27314468e-01 3.79946037e-01 1.66955070e-01] [2.72685532e-01 3.79946037e-01 1.66955070e-01] [7.27314468e-01 6.20053963e-01 6.66955070e-01] [5.93631117e-01 7.30677347e-02 7.16273021e-01] [4.06368883e-01 9.26932265e-01 2.16273021e-01] [5.93631117e-01 9.26932265e-01 2.16273021e-01] [4.06368883e-01 7.30677347e-02 7.16273021e-01] [9.36311172e-02 5.73067735e-01 7.16273021e-01] [9.06368883e-01 4.26932265e-01 2.16273021e-01] [9.36311172e-02 4.26932265e-01 2.16273021e-01] [9.06368883e-01 5.73067735e-01 7.16273021e-01] [7.23782258e-01 2.56405468e-01 8.58549629e-01] [2.76217742e-01 7.43594532e-01 3.58549629e-01] [7.23782258e-01 7.43594532e-01 3.58549629e-01] [2.76217742e-01 2.56405468e-01 8.58549629e-01] [2.23782258e-01 7.56405468e-01 8.58549629e-01] [7.76217742e-01 2.43594532e-01 3.58549629e-01] [2.23782258e-01 2.43594532e-01 3.58549629e-01] [7.76217742e-01 7.56405468e-01 8.58549629e-01] [5.94480173e-01 2.77025536e-01 2.38450072e-01] [4.05519827e-01 7.22974464e-01 7.38450072e-01] [5.94480173e-01 7.22974464e-01 7.38450072e-01] [4.05519827e-01 2.77025536e-01 2.38450072e-01] [9.44801727e-02 7.77025536e-01 2.38450072e-01] [9.05519827e-01 2.22974464e-01 7.38450072e-01] [9.44801727e-02 2.22974464e-01 7.38450072e-01] [9.05519827e-01 7.77025536e-01 2.38450072e-01] [5.14265606e-38 7.25056915e-01 2.89955656e-01] [0.00000000e+00 2.74943085e-01 7.89955656e-01] [5.00000000e-01 2.25056915e-01 2.89955656e-01] [5.00000000e-01 7.74943085e-01 7.89955656e-01] [0.00000000e+00 6.23888597e-01 7.86101566e-01] [5.34497834e-38 3.76111403e-01 2.86101566e-01] [5.00000000e-01 1.23888597e-01 7.86101566e-01] [5.00000000e-01 8.76111403e-01 2.86101566e-01] [7.04638450e-01 4.92140088e-02 7.50973792e-01] [2.95361550e-01 9.50785991e-01 2.50973792e-01] [7.04638450e-01 9.50785991e-01 2.50973792e-01] [2.95361550e-01 4.92140088e-02 7.50973792e-01] [2.04638450e-01 5.49214009e-01 7.50973792e-01] [7.95361550e-01 4.50785991e-01 2.50973792e-01] [2.04638450e-01 4.50785991e-01 2.50973792e-01] [7.95361550e-01 5.49214009e-01 7.50973792e-01] [2.94230713e-01 7.11393893e-01 6.56440678e-01] [7.05769287e-01 2.88606107e-01 1.56440678e-01] [2.94230713e-01 2.88606107e-01 1.56440678e-01] [7.05769287e-01 7.11393893e-01 6.56440678e-01] [7.94230713e-01 2.11393893e-01 6.56440678e-01] [2.05769287e-01 7.88606107e-01 1.56440678e-01] [7.94230713e-01 7.88606107e-01 1.56440678e-01] [2.05769287e-01 2.11393893e-01 6.56440678e-01]] cellpar = Cell([13.77760531469742, 17.188102430568396, 4.976303520377813]) forces = [[ 0.00000000e+00 4.33201259e-10 1.38990920e-09] [ 0.00000000e+00 -4.33201259e-10 1.38990920e-09] [ 0.00000000e+00 4.33201259e-10 1.38990920e-09] [ 0.00000000e+00 -4.33201259e-10 1.38990920e-09] [ 0.00000000e+00 -2.07926694e-10 1.93297093e-10] [ 0.00000000e+00 2.07926694e-10 1.93297093e-10] [ 0.00000000e+00 -2.07926694e-10 1.93297093e-10] [ 0.00000000e+00 2.07926694e-10 1.93297093e-10] [ 3.00386778e-10 -2.66233416e-10 7.35832391e-12] [-3.00386778e-10 2.66233416e-10 7.35832391e-12] [ 3.00386778e-10 2.66233416e-10 7.35832391e-12] [-3.00386778e-10 -2.66233416e-10 7.35832391e-12] [ 3.00386778e-10 -2.66233416e-10 7.35832391e-12] [-3.00386778e-10 2.66233416e-10 7.35832391e-12] [ 3.00386778e-10 2.66233416e-10 7.35832391e-12] [-3.00386778e-10 -2.66233416e-10 7.35832391e-12] [ 8.15762671e-10 9.27347996e-10 -3.89350234e-10] [-8.15762671e-10 -9.27347996e-10 -3.89350234e-10] [ 8.15762671e-10 -9.27347996e-10 -3.89350234e-10] [-8.15762671e-10 9.27347996e-10 -3.89350234e-10] [ 8.15762671e-10 9.27347996e-10 -3.89350234e-10] [-8.15762671e-10 -9.27347996e-10 -3.89350234e-10] [ 8.15762671e-10 -9.27347996e-10 -3.89350234e-10] [-8.15762671e-10 9.27347996e-10 -3.89350234e-10] [ 3.27569329e-10 -6.29511190e-11 2.40219456e-10] [-3.27569329e-10 6.29511190e-11 2.40219456e-10] [ 3.27569329e-10 6.29511190e-11 2.40219456e-10] [-3.27569329e-10 -6.29511190e-11 2.40219456e-10] [ 3.27569329e-10 -6.29511190e-11 2.40219456e-10] [-3.27569329e-10 6.29511190e-11 2.40219456e-10] [ 3.27569329e-10 6.29511190e-11 2.40219456e-10] [-3.27569329e-10 -6.29511190e-11 2.40219456e-10] [ 1.60311693e-10 -4.84875549e-10 -1.09427504e-09] [-1.60311693e-10 4.84875549e-10 -1.09427504e-09] [ 1.60311693e-10 4.84875549e-10 -1.09427504e-09] [-1.60311693e-10 -4.84875549e-10 -1.09427504e-09] [ 1.60311693e-10 -4.84875549e-10 -1.09427504e-09] [-1.60311693e-10 4.84875549e-10 -1.09427504e-09] [ 1.60311693e-10 4.84875549e-10 -1.09427504e-09] [-1.60311693e-10 -4.84875549e-10 -1.09427504e-09] [-6.71211802e-09 -2.74422860e-09 1.49203141e-09] [ 6.71211802e-09 2.74422860e-09 1.49203141e-09] [-6.71211802e-09 2.74422860e-09 1.49203141e-09] [ 6.71211802e-09 -2.74422860e-09 1.49203141e-09] [-6.71211802e-09 -2.74422860e-09 1.49203141e-09] [ 6.71211802e-09 2.74422860e-09 1.49203141e-09] [-6.71211802e-09 2.74422860e-09 1.49203141e-09] [ 6.71211802e-09 -2.74422860e-09 1.49203141e-09] [ 0.00000000e+00 4.02043737e-09 -2.38641112e-09] [ 0.00000000e+00 -4.02043737e-09 -2.38641112e-09] [ 0.00000000e+00 4.02043737e-09 -2.38641112e-09] [ 0.00000000e+00 -4.02043737e-09 -2.38641112e-09] [ 0.00000000e+00 2.24283503e-10 -1.05686859e-09] [ 0.00000000e+00 -2.24283503e-10 -1.05686859e-09] [ 0.00000000e+00 2.24283503e-10 -1.05686859e-09] [ 0.00000000e+00 -2.24283503e-10 -1.05686859e-09] [-1.29047884e-09 -9.27343897e-10 1.35708963e-10] [ 1.29047884e-09 9.27343897e-10 1.35708963e-10] [-1.29047884e-09 9.27343897e-10 1.35708963e-10] [ 1.29047884e-09 -9.27343897e-10 1.35708963e-10] [-1.29047884e-09 -9.27343897e-10 1.35708963e-10] [ 1.29047884e-09 9.27343897e-10 1.35708963e-10] [-1.29047884e-09 9.27343897e-10 1.35708963e-10] [ 1.29047884e-09 -9.27343897e-10 1.35708963e-10] [-3.83937852e-09 -8.43711566e-10 5.38343814e-10] [ 3.83937852e-09 8.43711566e-10 5.38343814e-10] [-3.83937852e-09 8.43711566e-10 5.38343814e-10] [ 3.83937852e-09 -8.43711566e-10 5.38343814e-10] [-3.83937852e-09 -8.43711566e-10 5.38343814e-10] [ 3.83937852e-09 8.43711566e-10 5.38343814e-10] [-3.83937852e-09 8.43711566e-10 5.38343814e-10] [ 3.83937852e-09 -8.43711566e-10 5.38343814e-10]] stress = [-3.06052976e-11 1.52621541e-11 -9.66649753e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5585930817561902 =============================================== ==== 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 15:07:31 -111.261680 0.200407 BFGS: 1 15:07:31 -111.280341 0.196878 BFGS: 2 15:07:31 -111.366190 0.183121 BFGS: 3 15:07:31 -111.380562 0.181879 BFGS: 4 15:07:31 -111.462944 0.200353 BFGS: 5 15:07:31 -111.516559 0.193535 BFGS: 6 15:07:32 -111.541902 0.189843 BFGS: 7 15:07:32 -111.561888 0.194535 BFGS: 8 15:07:32 -111.580034 0.197874 BFGS: 9 15:07:32 -111.603797 0.200974 BFGS: 10 15:07:32 -111.622146 0.201772 BFGS: 11 15:07:32 -111.638016 0.201006 BFGS: 12 15:07:32 -111.656293 0.200782 BFGS: 13 15:07:32 -111.678002 0.206462 BFGS: 14 15:07:32 -111.698568 0.210540 BFGS: 15 15:07:32 -111.718352 0.212978 BFGS: 16 15:07:32 -111.737432 0.213742 BFGS: 17 15:07:32 -111.756407 0.223990 BFGS: 18 15:07:32 -111.775660 0.245488 BFGS: 19 15:07:32 -111.795074 0.249614 BFGS: 20 15:07:32 -111.814404 0.241241 BFGS: 21 15:07:33 -111.833359 0.224270 BFGS: 22 15:07:33 -111.851706 0.201820 BFGS: 23 15:07:33 -111.869309 0.195210 BFGS: 24 15:07:33 -111.886113 0.191060 BFGS: 25 15:07:33 -111.902122 0.186736 BFGS: 26 15:07:33 -111.917379 0.182242 BFGS: 27 15:07:33 -111.931937 0.178008 BFGS: 28 15:07:33 -111.945833 0.175396 BFGS: 29 15:07:33 -111.959109 0.170421 BFGS: 30 15:07:33 -111.971794 0.163472 BFGS: 31 15:07:33 -111.983998 0.157808 BFGS: 32 15:07:33 -111.995674 0.152447 BFGS: 33 15:07:33 -112.006839 0.146928 BFGS: 34 15:07:33 -112.017523 0.141233 BFGS: 35 15:07:33 -112.027773 0.135342 BFGS: 36 15:07:34 -112.037664 0.129234 BFGS: 37 15:07:34 -112.047294 0.122889 BFGS: 38 15:07:34 -112.056792 0.121098 BFGS: 39 15:07:34 -112.066314 0.143814 BFGS: 40 15:07:34 -112.076032 0.165348 BFGS: 41 15:07:34 -112.086063 0.182955 BFGS: 42 15:07:34 -112.096568 0.194255 BFGS: 43 15:07:34 -112.107674 0.196871 BFGS: 44 15:07:34 -112.119596 0.188134 BFGS: 45 15:07:34 -112.132356 0.165033 BFGS: 46 15:07:34 -112.145849 0.126055 BFGS: 47 15:07:34 -112.159600 0.117992 BFGS: 48 15:07:34 -112.170571 0.121340 BFGS: 49 15:07:34 -112.187243 0.147235 BFGS: 50 15:07:34 -112.200473 0.159146 BFGS: 51 15:07:34 -112.214203 0.141998 BFGS: 52 15:07:35 -112.223074 0.119525 BFGS: 53 15:07:35 -112.230648 0.096270 BFGS: 54 15:07:35 -112.237463 0.078441 BFGS: 55 15:07:35 -112.243605 0.080582 BFGS: 56 15:07:35 -112.249092 0.080922 BFGS: 57 15:07:35 -112.253998 0.079063 BFGS: 58 15:07:35 -112.258544 0.074192 BFGS: 59 15:07:35 -112.263264 0.098909 BFGS: 60 15:07:35 -112.268846 0.108584 BFGS: 61 15:07:35 -112.275201 0.086892 BFGS: 62 15:07:35 -112.281223 0.056102 BFGS: 63 15:07:35 -112.283923 0.039408 BFGS: 64 15:07:35 -112.285163 0.035448 BFGS: 65 15:07:36 -112.286132 0.036179 BFGS: 66 15:07:36 -112.286949 0.025149 BFGS: 67 15:07:36 -112.287474 0.026212 BFGS: 68 15:07:36 -112.287822 0.019975 BFGS: 69 15:07:36 -112.288128 0.017647 BFGS: 70 15:07:36 -112.288384 0.016738 BFGS: 71 15:07:36 -112.288573 0.015744 BFGS: 72 15:07:36 -112.288736 0.015110 BFGS: 73 15:07:36 -112.288924 0.014936 BFGS: 74 15:07:36 -112.289107 0.015363 BFGS: 75 15:07:36 -112.289227 0.016014 BFGS: 76 15:07:36 -112.289290 0.016303 BFGS: 77 15:07:36 -112.289335 0.016163 BFGS: 78 15:07:36 -112.289376 0.015686 BFGS: 79 15:07:36 -112.289415 0.015038 BFGS: 80 15:07:36 -112.289456 0.014444 BFGS: 81 15:07:36 -112.289517 0.013926 BFGS: 82 15:07:36 -112.289616 0.013620 BFGS: 83 15:07:36 -112.289752 0.014534 BFGS: 84 15:07:36 -112.289894 0.017047 BFGS: 85 15:07:36 -112.290018 0.015506 BFGS: 86 15:07:36 -112.290129 0.015000 BFGS: 87 15:07:36 -112.290243 0.014406 BFGS: 88 15:07:36 -112.290349 0.013146 BFGS: 89 15:07:36 -112.290434 0.012298 BFGS: 90 15:07:37 -112.290512 0.011928 BFGS: 91 15:07:37 -112.290610 0.011113 BFGS: 92 15:07:37 -112.290734 0.011534 BFGS: 93 15:07:37 -112.290861 0.013340 BFGS: 94 15:07:37 -112.290968 0.013828 BFGS: 95 15:07:37 -112.291065 0.012183 BFGS: 96 15:07:37 -112.291168 0.009148 BFGS: 97 15:07:37 -112.291269 0.008276 BFGS: 98 15:07:37 -112.291347 0.008856 BFGS: 99 15:07:37 -112.291406 0.007374 BFGS: 100 15:07:37 -112.291467 0.007256 BFGS: 101 15:07:37 -112.291539 0.009234 BFGS: 102 15:07:37 -112.291613 0.010645 BFGS: 103 15:07:37 -112.291675 0.010527 BFGS: 104 15:07:37 -112.291727 0.008029 BFGS: 105 15:07:37 -112.291775 0.006054 BFGS: 106 15:07:37 -112.291818 0.006113 BFGS: 107 15:07:37 -112.291859 0.007517 BFGS: 108 15:07:37 -112.291907 0.007795 BFGS: 109 15:07:37 -112.291968 0.007878 BFGS: 110 15:07:37 -112.292031 0.006037 BFGS: 111 15:07:37 -112.292073 0.006433 BFGS: 112 15:07:37 -112.292096 0.005819 BFGS: 113 15:07:37 -112.292117 0.004862 BFGS: 114 15:07:37 -112.292150 0.005238 BFGS: 115 15:07:37 -112.292199 0.006905 BFGS: 116 15:07:38 -112.292260 0.007852 BFGS: 117 15:07:38 -112.292318 0.008331 BFGS: 118 15:07:38 -112.292372 0.009167 BFGS: 119 15:07:38 -112.292429 0.008406 BFGS: 120 15:07:38 -112.292483 0.006077 BFGS: 121 15:07:38 -112.292519 0.005115 BFGS: 122 15:07:38 -112.292532 0.003758 BFGS: 123 15:07:38 -112.292538 0.002346 BFGS: 124 15:07:38 -112.292542 0.001347 BFGS: 125 15:07:38 -112.292544 0.000995 BFGS: 126 15:07:38 -112.292545 0.000886 BFGS: 127 15:07:38 -112.292545 0.000879 BFGS: 128 15:07:38 -112.292545 0.000874 BFGS: 129 15:07:38 -112.292545 0.000883 BFGS: 130 15:07:38 -112.292545 0.000900 BFGS: 131 15:07:38 -112.292545 0.000919 BFGS: 132 15:07:39 -112.292546 0.000945 BFGS: 133 15:07:39 -112.292546 0.000972 BFGS: 134 15:07:39 -112.292546 0.000984 BFGS: 135 15:07:39 -112.292547 0.000991 BFGS: 136 15:07:39 -112.292548 0.001205 BFGS: 137 15:07:39 -112.292549 0.001367 BFGS: 138 15:07:39 -112.292551 0.001473 BFGS: 139 15:07:39 -112.292553 0.001422 BFGS: 140 15:07:39 -112.292554 0.001056 BFGS: 141 15:07:40 -112.292555 0.000582 BFGS: 142 15:07:40 -112.292555 0.000436 BFGS: 143 15:07:40 -112.292555 0.000348 BFGS: 144 15:07:40 -112.292555 0.000392 BFGS: 145 15:07:40 -112.292556 0.000399 BFGS: 146 15:07:40 -112.292556 0.000328 BFGS: 147 15:07:40 -112.292556 0.000401 BFGS: 148 15:07:40 -112.292556 0.000605 BFGS: 149 15:07:40 -112.292556 0.000802 BFGS: 150 15:07:40 -112.292557 0.000901 BFGS: 151 15:07:41 -112.292557 0.000912 BFGS: 152 15:07:41 -112.292558 0.000803 BFGS: 153 15:07:41 -112.292558 0.000460 BFGS: 154 15:07:41 -112.292559 0.000173 BFGS: 155 15:07:41 -112.292559 0.000051 BFGS: 156 15:07:41 -112.292559 0.000020 BFGS: 157 15:07:41 -112.292559 0.000008 BFGS: 158 15:07:41 -112.292559 0.000004 BFGS: 159 15:07:41 -112.292559 0.000002 BFGS: 160 15:07:41 -112.292559 0.000001 BFGS: 161 15:07:41 -112.292559 0.000000 BFGS: 162 15:07:41 -112.292559 0.000000 BFGS: 163 15:07:41 -112.292559 0.000000 BFGS: 164 15:07:41 -112.292559 0.000000 BFGS: 165 15:07:41 -112.292559 0.000000 BFGS: 166 15:07:41 -112.292559 0.000000 BFGS: 167 15:07:41 -112.292559 0.000000 Minimization converged after 167 steps. Maximum force component: 6.553378248321409e-09 eV/Angstrom Maximum stress component: 2.6212279051501263e-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 6.49467375e-01 3.45097806e-01] [0.00000000e+00 3.50532625e-01 8.45097806e-01] [5.00000000e-01 1.49467375e-01 3.45097806e-01] [5.00000000e-01 8.50532625e-01 8.45097806e-01] [9.09538541e-37 6.95280646e-01 8.44789375e-01] [0.00000000e+00 3.04719354e-01 3.44789375e-01] [5.00000000e-01 1.95280646e-01 8.44789375e-01] [5.00000000e-01 8.04719354e-01 3.44789375e-01] [7.30392155e-01 9.81048669e-01 5.15549000e-01] [2.69607845e-01 1.89513308e-02 1.55489997e-02] [7.30392155e-01 1.89513308e-02 1.55489997e-02] [2.69607845e-01 9.81048669e-01 5.15549000e-01] [2.30392155e-01 4.81048669e-01 5.15549000e-01] [7.69607845e-01 5.18951331e-01 1.55489997e-02] [2.30392155e-01 5.18951331e-01 1.55489997e-02] [7.69607845e-01 4.81048669e-01 5.15549000e-01] [7.64786273e-01 1.25714480e-01 6.48725833e-01] [2.35213727e-01 8.74285520e-01 1.48725833e-01] [7.64786273e-01 8.74285520e-01 1.48725833e-01] [2.35213727e-01 1.25714480e-01 6.48725833e-01] [2.64786273e-01 6.25714480e-01 6.48725833e-01] [7.35213727e-01 3.74285520e-01 1.48725833e-01] [2.64786273e-01 3.74285520e-01 1.48725833e-01] [7.35213727e-01 6.25714480e-01 6.48725833e-01] [5.92556612e-01 6.73993921e-02 7.09924732e-01] [4.07443388e-01 9.32600608e-01 2.09924732e-01] [5.92556612e-01 9.32600608e-01 2.09924732e-01] [4.07443388e-01 6.73993921e-02 7.09924732e-01] [9.25566116e-02 5.67399392e-01 7.09924732e-01] [9.07443388e-01 4.32600608e-01 2.09924732e-01] [9.25566116e-02 4.32600608e-01 2.09924732e-01] [9.07443388e-01 5.67399392e-01 7.09924732e-01] [2.41119738e-01 7.72546594e-01 5.36295741e-01] [7.58880262e-01 2.27453406e-01 3.62957410e-02] [2.41119738e-01 2.27453406e-01 3.62957410e-02] [7.58880262e-01 7.72546594e-01 5.36295741e-01] [7.41119738e-01 2.72546594e-01 5.36295741e-01] [2.58880262e-01 7.27453406e-01 3.62957410e-02] [7.41119738e-01 7.27453406e-01 3.62957410e-02] [2.58880262e-01 2.72546594e-01 5.36295741e-01] [5.92632879e-01 2.76975837e-01 2.11989201e-01] [4.07367121e-01 7.23024163e-01 7.11989201e-01] [5.92632879e-01 7.23024163e-01 7.11989201e-01] [4.07367121e-01 2.76975837e-01 2.11989201e-01] [9.26328791e-02 7.76975837e-01 2.11989201e-01] [9.07367121e-01 2.23024163e-01 7.11989201e-01] [9.26328791e-02 2.23024163e-01 7.11989201e-01] [9.07367121e-01 7.76975837e-01 2.11989201e-01] [0.00000000e+00 7.23943497e-01 1.50578181e-01] [0.00000000e+00 2.76056503e-01 6.50578181e-01] [5.00000000e-01 2.23943497e-01 1.50578181e-01] [5.00000000e-01 7.76056503e-01 6.50578181e-01] [4.14353172e-37 6.20518521e-01 6.49410441e-01] [0.00000000e+00 3.79481479e-01 1.49410441e-01] [5.00000000e-01 1.20518521e-01 6.49410441e-01] [5.00000000e-01 8.79481479e-01 1.49410441e-01] [7.05454393e-01 4.90778542e-02 7.23114399e-01] [2.94545607e-01 9.50922146e-01 2.23114399e-01] [7.05454393e-01 9.50922146e-01 2.23114399e-01] [2.94545607e-01 4.90778542e-02 7.23114399e-01] [2.05454393e-01 5.49077854e-01 7.23114399e-01] [7.94545607e-01 4.50922146e-01 2.23114399e-01] [2.05454393e-01 4.50922146e-01 2.23114399e-01] [7.94545607e-01 5.49077854e-01 7.23114399e-01] [2.93470722e-01 7.12638074e-01 7.34463189e-01] [7.06529278e-01 2.87361926e-01 2.34463189e-01] [2.93470722e-01 2.87361926e-01 2.34463189e-01] [7.06529278e-01 7.12638074e-01 7.34463189e-01] [7.93470722e-01 2.12638074e-01 7.34463189e-01] [2.06529278e-01 7.87361926e-01 2.34463189e-01] [7.93470722e-01 7.87361926e-01 2.34463189e-01] [2.06529278e-01 2.12638074e-01 7.34463189e-01]] cellpar = Cell([13.868122260137486, 17.042052266657937, 4.9873915112811416]) forces = [[ 0.00000000e+00 4.07576623e-09 -5.22291660e-09] [ 0.00000000e+00 -4.07576623e-09 -5.22291660e-09] [ 0.00000000e+00 4.07576623e-09 -5.22291660e-09] [ 0.00000000e+00 -4.07576623e-09 -5.22291660e-09] [ 0.00000000e+00 1.10951449e-09 -3.11744101e-10] [ 0.00000000e+00 -1.10951449e-09 -3.11744101e-10] [ 0.00000000e+00 1.10951449e-09 -3.11744101e-10] [ 0.00000000e+00 -1.10951449e-09 -3.11744101e-10] [ 4.55663641e-10 1.91491985e-09 4.02007763e-09] [-4.55663641e-10 -1.91491985e-09 4.02007763e-09] [ 4.55663641e-10 -1.91491985e-09 4.02007763e-09] [-4.55663641e-10 1.91491985e-09 4.02007763e-09] [ 4.55663641e-10 1.91491985e-09 4.02007763e-09] [-4.55663641e-10 -1.91491985e-09 4.02007763e-09] [ 4.55663641e-10 -1.91491985e-09 4.02007763e-09] [-4.55663641e-10 1.91491985e-09 4.02007763e-09] [-2.55731358e-09 -4.96481158e-09 -3.30006380e-10] [ 2.55731358e-09 4.96481158e-09 -3.30006380e-10] [-2.55731358e-09 4.96481158e-09 -3.30006380e-10] [ 2.55731358e-09 -4.96481158e-09 -3.30006380e-10] [-2.55731358e-09 -4.96481158e-09 -3.30006380e-10] [ 2.55731358e-09 4.96481158e-09 -3.30006380e-10] [-2.55731358e-09 4.96481158e-09 -3.30006380e-10] [ 2.55731358e-09 -4.96481158e-09 -3.30006380e-10] [ 3.18648522e-09 -8.50255537e-10 4.79233099e-10] [-3.18648522e-09 8.50255537e-10 4.79233099e-10] [ 3.18648522e-09 8.50255537e-10 4.79233099e-10] [-3.18648522e-09 -8.50255537e-10 4.79233099e-10] [ 3.18648522e-09 -8.50255537e-10 4.79233099e-10] [-3.18648522e-09 8.50255537e-10 4.79233099e-10] [ 3.18648522e-09 8.50255537e-10 4.79233099e-10] [-3.18648522e-09 -8.50255537e-10 4.79233099e-10] [-2.00569220e-09 2.26209954e-09 -5.88412192e-09] [ 2.00569220e-09 -2.26209954e-09 -5.88412192e-09] [-2.00569220e-09 -2.26209954e-09 -5.88412192e-09] [ 2.00569220e-09 2.26209954e-09 -5.88412192e-09] [-2.00569220e-09 2.26209954e-09 -5.88412192e-09] [ 2.00569220e-09 -2.26209954e-09 -5.88412192e-09] [-2.00569220e-09 -2.26209954e-09 -5.88412192e-09] [ 2.00569220e-09 2.26209954e-09 -5.88412192e-09] [ 1.65278874e-09 2.41672401e-10 -2.52909468e-10] [-1.65278874e-09 -2.41672401e-10 -2.52909468e-10] [ 1.65278874e-09 -2.41672401e-10 -2.52909468e-10] [-1.65278874e-09 2.41672401e-10 -2.52909468e-10] [ 1.65278874e-09 2.41672401e-10 -2.52909468e-10] [-1.65278874e-09 -2.41672401e-10 -2.52909468e-10] [ 1.65278874e-09 -2.41672401e-10 -2.52909468e-10] [-1.65278874e-09 2.41672401e-10 -2.52909468e-10] [ 0.00000000e+00 -3.68896229e-09 2.66867276e-09] [ 0.00000000e+00 3.68896229e-09 2.66867276e-09] [ 0.00000000e+00 -3.68896229e-09 2.66867276e-09] [ 0.00000000e+00 3.68896229e-09 2.66867276e-09] [ 0.00000000e+00 -4.55651773e-10 3.39057859e-09] [ 0.00000000e+00 4.55651773e-10 3.39057859e-09] [ 0.00000000e+00 -4.55651773e-10 3.39057859e-09] [ 0.00000000e+00 4.55651773e-10 3.39057859e-09] [-1.03710213e-09 2.80027965e-09 -4.84794653e-09] [ 1.03710213e-09 -2.80027965e-09 -4.84794653e-09] [-1.03710213e-09 -2.80027965e-09 -4.84794653e-09] [ 1.03710213e-09 2.80027965e-09 -4.84794653e-09] [-1.03710213e-09 2.80027965e-09 -4.84794653e-09] [ 1.03710213e-09 -2.80027965e-09 -4.84794653e-09] [-1.03710213e-09 -2.80027965e-09 -4.84794653e-09] [ 1.03710213e-09 2.80027965e-09 -4.84794653e-09] [ 2.95328646e-09 1.68399431e-09 6.55337825e-09] [-2.95328646e-09 -1.68399431e-09 6.55337825e-09] [ 2.95328646e-09 -1.68399431e-09 6.55337825e-09] [-2.95328646e-09 1.68399431e-09 6.55337825e-09] [ 2.95328646e-09 1.68399431e-09 6.55337825e-09] [-2.95328646e-09 -1.68399431e-09 6.55337825e-09] [ 2.95328646e-09 -1.68399431e-09 6.55337825e-09] [-2.95328646e-09 1.68399431e-09 6.55337825e-09]] stress = [ 2.62122791e-11 -1.60285413e-12 -1.81611049e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5596188698331408 =============================================== 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