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 16:54:24 -111.622501 0.2966 BFGS: 1 16:54:26 -111.647569 0.2553 BFGS: 2 16:54:27 -111.730145 0.1886 BFGS: 3 16:54:27 -111.738903 0.1845 BFGS: 4 16:54:29 -111.786317 0.1508 BFGS: 5 16:54:30 -111.792519 0.1481 BFGS: 6 16:54:30 -111.815049 0.1399 BFGS: 7 16:54:33 -111.826833 0.1368 BFGS: 8 16:54:33 -111.837626 0.1355 BFGS: 9 16:54:35 -111.844295 0.1358 BFGS: 10 16:54:36 -111.854241 0.1363 BFGS: 11 16:54:37 -111.866974 0.1364 BFGS: 12 16:54:37 -111.880982 0.1363 BFGS: 13 16:54:38 -111.895097 0.1495 BFGS: 14 16:54:38 -111.910068 0.1283 BFGS: 15 16:54:39 -111.924956 0.1482 BFGS: 16 16:54:40 -111.939061 0.1465 BFGS: 17 16:54:41 -111.951941 0.1284 BFGS: 18 16:54:42 -111.963518 0.1133 BFGS: 19 16:54:42 -111.974219 0.1311 BFGS: 20 16:54:42 -111.984757 0.1470 BFGS: 21 16:54:43 -111.995636 0.1518 BFGS: 22 16:54:44 -112.006962 0.1488 BFGS: 23 16:54:46 -112.018567 0.1413 BFGS: 24 16:54:47 -112.030161 0.1321 BFGS: 25 16:54:48 -112.041546 0.1232 BFGS: 26 16:54:49 -112.052673 0.1154 BFGS: 27 16:54:50 -112.063587 0.1225 BFGS: 28 16:54:51 -112.074303 0.1293 BFGS: 29 16:54:52 -112.084850 0.1306 BFGS: 30 16:54:52 -112.095226 0.1337 BFGS: 31 16:54:53 -112.105409 0.1346 BFGS: 32 16:54:53 -112.115301 0.1318 BFGS: 33 16:54:54 -112.124784 0.1252 BFGS: 34 16:54:54 -112.133722 0.1149 BFGS: 35 16:54:55 -112.141967 0.1012 BFGS: 36 16:54:55 -112.149425 0.0853 BFGS: 37 16:54:56 -112.156280 0.0711 BFGS: 38 16:54:58 -112.161403 0.0688 BFGS: 39 16:54:59 -112.168574 0.0650 BFGS: 40 16:55:00 -112.173641 0.0633 BFGS: 41 16:55:02 -112.177759 0.0591 BFGS: 42 16:55:02 -112.181265 0.0584 BFGS: 43 16:55:03 -112.184434 0.0766 BFGS: 44 16:55:03 -112.186984 0.0731 BFGS: 45 16:55:04 -112.189370 0.0511 BFGS: 46 16:55:05 -112.191977 0.0409 BFGS: 47 16:55:05 -112.194703 0.0456 BFGS: 48 16:55:05 -112.197135 0.0434 BFGS: 49 16:55:05 -112.199157 0.0448 BFGS: 50 16:55:06 -112.200876 0.0326 BFGS: 51 16:55:06 -112.202255 0.0329 BFGS: 52 16:55:07 -112.203281 0.0361 BFGS: 53 16:55:08 -112.204167 0.0300 BFGS: 54 16:55:08 -112.205148 0.0271 BFGS: 55 16:55:09 -112.206265 0.0332 BFGS: 56 16:55:09 -112.207416 0.0386 BFGS: 57 16:55:10 -112.208646 0.0402 BFGS: 58 16:55:11 -112.210207 0.0375 BFGS: 59 16:55:12 -112.212158 0.0355 BFGS: 60 16:55:12 -112.213961 0.0346 BFGS: 61 16:55:12 -112.215093 0.0269 BFGS: 62 16:55:13 -112.215748 0.0224 BFGS: 63 16:55:13 -112.216294 0.0205 BFGS: 64 16:55:13 -112.216809 0.0169 BFGS: 65 16:55:14 -112.217170 0.0172 BFGS: 66 16:55:14 -112.217394 0.0148 BFGS: 67 16:55:15 -112.217599 0.0134 BFGS: 68 16:55:17 -112.217851 0.0120 BFGS: 69 16:55:17 -112.218099 0.0133 BFGS: 70 16:55:18 -112.218274 0.0158 BFGS: 71 16:55:20 -112.218380 0.0119 BFGS: 72 16:55:21 -112.218451 0.0065 BFGS: 73 16:55:21 -112.218493 0.0053 BFGS: 74 16:55:22 -112.218512 0.0039 BFGS: 75 16:55:22 -112.218522 0.0038 BFGS: 76 16:55:24 -112.218530 0.0039 BFGS: 77 16:55:25 -112.218539 0.0040 BFGS: 78 16:55:25 -112.218546 0.0053 BFGS: 79 16:55:26 -112.218552 0.0049 BFGS: 80 16:55:28 -112.218558 0.0038 BFGS: 81 16:55:28 -112.218564 0.0035 BFGS: 82 16:55:30 -112.218568 0.0033 BFGS: 83 16:55:31 -112.218571 0.0032 BFGS: 84 16:55:32 -112.218575 0.0030 BFGS: 85 16:55:32 -112.218580 0.0029 BFGS: 86 16:55:33 -112.218585 0.0028 BFGS: 87 16:55:33 -112.218588 0.0026 BFGS: 88 16:55:34 -112.218589 0.0026 BFGS: 89 16:55:35 -112.218591 0.0025 BFGS: 90 16:55:36 -112.218594 0.0024 BFGS: 91 16:55:37 -112.218597 0.0023 BFGS: 92 16:55:38 -112.218600 0.0023 BFGS: 93 16:55:38 -112.218603 0.0022 BFGS: 94 16:55:39 -112.218606 0.0021 BFGS: 95 16:55:39 -112.218609 0.0026 BFGS: 96 16:55:39 -112.218614 0.0035 BFGS: 97 16:55:39 -112.218620 0.0041 BFGS: 98 16:55:40 -112.218627 0.0037 BFGS: 99 16:55:40 -112.218636 0.0025 BFGS: 100 16:55:40 -112.218643 0.0020 BFGS: 101 16:55:40 -112.218649 0.0022 BFGS: 102 16:55:41 -112.218652 0.0022 BFGS: 103 16:55:41 -112.218656 0.0017 BFGS: 104 16:55:42 -112.218660 0.0018 BFGS: 105 16:55:42 -112.218663 0.0023 BFGS: 106 16:55:43 -112.218667 0.0026 BFGS: 107 16:55:43 -112.218670 0.0023 BFGS: 108 16:55:43 -112.218675 0.0017 BFGS: 109 16:55:44 -112.218680 0.0025 BFGS: 110 16:55:44 -112.218685 0.0028 BFGS: 111 16:55:44 -112.218688 0.0023 BFGS: 112 16:55:44 -112.218691 0.0015 BFGS: 113 16:55:45 -112.218693 0.0011 BFGS: 114 16:55:45 -112.218694 0.0013 BFGS: 115 16:55:46 -112.218695 0.0011 BFGS: 116 16:55:47 -112.218695 0.0006 BFGS: 117 16:55:47 -112.218696 0.0005 BFGS: 118 16:55:48 -112.218696 0.0004 BFGS: 119 16:55:49 -112.218696 0.0006 BFGS: 120 16:55:50 -112.218696 0.0006 BFGS: 121 16:55:51 -112.218696 0.0005 BFGS: 122 16:55:51 -112.218697 0.0007 BFGS: 123 16:55:52 -112.218698 0.0013 BFGS: 124 16:55:52 -112.218699 0.0018 BFGS: 125 16:55:52 -112.218700 0.0018 BFGS: 126 16:55:52 -112.218701 0.0013 BFGS: 127 16:55:53 -112.218701 0.0005 BFGS: 128 16:55:54 -112.218702 0.0004 BFGS: 129 16:55:54 -112.218702 0.0003 BFGS: 130 16:55:55 -112.218702 0.0002 BFGS: 131 16:55:56 -112.218702 0.0001 BFGS: 132 16:55:56 -112.218702 0.0001 BFGS: 133 16:55:57 -112.218702 0.0001 BFGS: 134 16:55:57 -112.218702 0.0001 BFGS: 135 16:55:57 -112.218702 0.0001 BFGS: 136 16:55:58 -112.218702 0.0001 BFGS: 137 16:55:59 -112.218702 0.0001 BFGS: 138 16:55:59 -112.218702 0.0001 BFGS: 139 16:55:59 -112.218702 0.0001 BFGS: 140 16:56:00 -112.218702 0.0002 BFGS: 141 16:56:00 -112.218702 0.0002 BFGS: 142 16:56:00 -112.218702 0.0002 BFGS: 143 16:56:01 -112.218702 0.0001 BFGS: 144 16:56:01 -112.218702 0.0000 BFGS: 145 16:56:01 -112.218702 0.0000 BFGS: 146 16:56:02 -112.218702 0.0000 BFGS: 147 16:56:03 -112.218702 0.0000 BFGS: 148 16:56:03 -112.218702 0.0000 BFGS: 149 16:56:03 -112.218702 0.0000 BFGS: 150 16:56:04 -112.218702 0.0000 BFGS: 151 16:56:04 -112.218702 0.0000 BFGS: 152 16:56:04 -112.218702 0.0000 BFGS: 153 16:56:04 -112.218702 0.0000 BFGS: 154 16:56:05 -112.218702 0.0000 BFGS: 155 16:56:05 -112.218702 0.0000 Minimization converged after 155 steps. Maximum force component: 6.712129239569432e-09 eV/Angstrom Maximum stress component: 3.06053847606708e-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] [3.07512694e-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] [0.00000000e+00 6.97826536e-01 5.95299889e-01] [1.13758466e-35 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] [0.00000000e+00 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] [5.39355609e-37 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([13.777605314697418, 17.188102430568392, 4.976303520377813]) forces = [[ 0.00000000e+00 4.33204164e-10 1.38990761e-09] [ 0.00000000e+00 -4.33204164e-10 1.38990761e-09] [ 0.00000000e+00 4.33204164e-10 1.38990761e-09] [ 0.00000000e+00 -4.33204164e-10 1.38990761e-09] [ 0.00000000e+00 -2.07930289e-10 1.93295491e-10] [ 0.00000000e+00 2.07930289e-10 1.93295491e-10] [ 0.00000000e+00 -2.07930289e-10 1.93295491e-10] [ 0.00000000e+00 2.07930289e-10 1.93295491e-10] [ 3.00385801e-10 -2.66240301e-10 7.36130102e-12] [-3.00385801e-10 2.66240301e-10 7.36130102e-12] [ 3.00385801e-10 2.66240301e-10 7.36130102e-12] [-3.00385801e-10 -2.66240301e-10 7.36130102e-12] [ 3.00385801e-10 -2.66240301e-10 7.36130102e-12] [-3.00385801e-10 2.66240301e-10 7.36130102e-12] [ 3.00385801e-10 2.66240301e-10 7.36130102e-12] [-3.00385801e-10 -2.66240301e-10 7.36130102e-12] [ 8.15775412e-10 9.27394263e-10 -3.89348861e-10] [-8.15775412e-10 -9.27394263e-10 -3.89348861e-10] [ 8.15775412e-10 -9.27394263e-10 -3.89348861e-10] [-8.15775412e-10 9.27394263e-10 -3.89348861e-10] [ 8.15775412e-10 9.27394263e-10 -3.89348861e-10] [-8.15775412e-10 -9.27394263e-10 -3.89348861e-10] [ 8.15775412e-10 -9.27394263e-10 -3.89348861e-10] [-8.15775412e-10 9.27394263e-10 -3.89348861e-10] [ 3.27562569e-10 -6.29471570e-11 2.40218265e-10] [-3.27562569e-10 6.29471570e-11 2.40218265e-10] [ 3.27562569e-10 6.29471570e-11 2.40218265e-10] [-3.27562569e-10 -6.29471570e-11 2.40218265e-10] [ 3.27562569e-10 -6.29471570e-11 2.40218265e-10] [-3.27562569e-10 6.29471570e-11 2.40218265e-10] [ 3.27562569e-10 6.29471570e-11 2.40218265e-10] [-3.27562569e-10 -6.29471570e-11 2.40218265e-10] [ 1.60311987e-10 -4.84884953e-10 -1.09427795e-09] [-1.60311987e-10 4.84884953e-10 -1.09427795e-09] [ 1.60311987e-10 4.84884953e-10 -1.09427795e-09] [-1.60311987e-10 -4.84884953e-10 -1.09427795e-09] [ 1.60311987e-10 -4.84884953e-10 -1.09427795e-09] [-1.60311987e-10 4.84884953e-10 -1.09427795e-09] [ 1.60311987e-10 4.84884953e-10 -1.09427795e-09] [-1.60311987e-10 -4.84884953e-10 -1.09427795e-09] [-6.71212924e-09 -2.74423630e-09 1.49203065e-09] [ 6.71212924e-09 2.74423630e-09 1.49203065e-09] [-6.71212924e-09 2.74423630e-09 1.49203065e-09] [ 6.71212924e-09 -2.74423630e-09 1.49203065e-09] [-6.71212924e-09 -2.74423630e-09 1.49203065e-09] [ 6.71212924e-09 2.74423630e-09 1.49203065e-09] [-6.71212924e-09 2.74423630e-09 1.49203065e-09] [ 6.71212924e-09 -2.74423630e-09 1.49203065e-09] [ 0.00000000e+00 4.02044846e-09 -2.38641119e-09] [ 0.00000000e+00 -4.02044846e-09 -2.38641119e-09] [ 0.00000000e+00 4.02044846e-09 -2.38641119e-09] [ 0.00000000e+00 -4.02044846e-09 -2.38641119e-09] [ 0.00000000e+00 2.24281710e-10 -1.05686240e-09] [ 0.00000000e+00 -2.24281710e-10 -1.05686240e-09] [ 0.00000000e+00 2.24281710e-10 -1.05686240e-09] [ 0.00000000e+00 -2.24281710e-10 -1.05686240e-09] [-1.29048277e-09 -9.27356871e-10 1.35709203e-10] [ 1.29048277e-09 9.27356871e-10 1.35709203e-10] [-1.29048277e-09 9.27356871e-10 1.35709203e-10] [ 1.29048277e-09 -9.27356871e-10 1.35709203e-10] [-1.29048277e-09 -9.27356871e-10 1.35709203e-10] [ 1.29048277e-09 9.27356871e-10 1.35709203e-10] [-1.29048277e-09 9.27356871e-10 1.35709203e-10] [ 1.29048277e-09 -9.27356871e-10 1.35709203e-10] [-3.83938580e-09 -8.43738780e-10 5.38342587e-10] [ 3.83938580e-09 8.43738780e-10 5.38342587e-10] [-3.83938580e-09 8.43738780e-10 5.38342587e-10] [ 3.83938580e-09 -8.43738780e-10 5.38342587e-10] [-3.83938580e-09 -8.43738780e-10 5.38342587e-10] [ 3.83938580e-09 8.43738780e-10 5.38342587e-10] [-3.83938580e-09 8.43738780e-10 5.38342587e-10] [ 3.83938580e-09 -8.43738780e-10 5.38342587e-10]] stress = [-3.06053848e-11 1.52622385e-11 -9.66658802e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5585930817561897 =============================================== ==== 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 16:56:25 -111.261680 0.2004 BFGS: 1 16:56:25 -111.280341 0.1969 BFGS: 2 16:56:25 -111.366190 0.1831 BFGS: 3 16:56:25 -111.380562 0.1819 BFGS: 4 16:56:26 -111.462944 0.2004 BFGS: 5 16:56:26 -111.516559 0.1935 BFGS: 6 16:56:26 -111.541902 0.1898 BFGS: 7 16:56:26 -111.561888 0.1945 BFGS: 8 16:56:26 -111.580034 0.1979 BFGS: 9 16:56:27 -111.603797 0.2010 BFGS: 10 16:56:27 -111.622146 0.2018 BFGS: 11 16:56:27 -111.638016 0.2010 BFGS: 12 16:56:27 -111.656293 0.2008 BFGS: 13 16:56:28 -111.678002 0.2065 BFGS: 14 16:56:28 -111.698568 0.2105 BFGS: 15 16:56:28 -111.718352 0.2130 BFGS: 16 16:56:28 -111.737432 0.2137 BFGS: 17 16:56:29 -111.756407 0.2240 BFGS: 18 16:56:29 -111.775660 0.2455 BFGS: 19 16:56:29 -111.795074 0.2496 BFGS: 20 16:56:29 -111.814404 0.2412 BFGS: 21 16:56:29 -111.833359 0.2243 BFGS: 22 16:56:30 -111.851706 0.2018 BFGS: 23 16:56:30 -111.869309 0.1952 BFGS: 24 16:56:30 -111.886113 0.1911 BFGS: 25 16:56:30 -111.902122 0.1867 BFGS: 26 16:56:30 -111.917379 0.1822 BFGS: 27 16:56:31 -111.931937 0.1780 BFGS: 28 16:56:31 -111.945833 0.1754 BFGS: 29 16:56:31 -111.959109 0.1704 BFGS: 30 16:56:31 -111.971794 0.1635 BFGS: 31 16:56:32 -111.983998 0.1578 BFGS: 32 16:56:32 -111.995674 0.1524 BFGS: 33 16:56:32 -112.006839 0.1469 BFGS: 34 16:56:32 -112.017523 0.1412 BFGS: 35 16:56:32 -112.027773 0.1353 BFGS: 36 16:56:32 -112.037664 0.1292 BFGS: 37 16:56:33 -112.047294 0.1229 BFGS: 38 16:56:33 -112.056792 0.1211 BFGS: 39 16:56:33 -112.066314 0.1438 BFGS: 40 16:56:33 -112.076032 0.1653 BFGS: 41 16:56:33 -112.086063 0.1830 BFGS: 42 16:56:34 -112.096568 0.1943 BFGS: 43 16:56:34 -112.107674 0.1969 BFGS: 44 16:56:34 -112.119596 0.1881 BFGS: 45 16:56:34 -112.132356 0.1650 BFGS: 46 16:56:35 -112.145849 0.1261 BFGS: 47 16:56:35 -112.159600 0.1180 BFGS: 48 16:56:35 -112.170571 0.1213 BFGS: 49 16:56:35 -112.187243 0.1472 BFGS: 50 16:56:36 -112.200473 0.1591 BFGS: 51 16:56:36 -112.214203 0.1420 BFGS: 52 16:56:36 -112.223074 0.1195 BFGS: 53 16:56:37 -112.230648 0.0963 BFGS: 54 16:56:37 -112.237463 0.0784 BFGS: 55 16:56:38 -112.243605 0.0806 BFGS: 56 16:56:38 -112.249092 0.0809 BFGS: 57 16:56:38 -112.253998 0.0791 BFGS: 58 16:56:38 -112.258544 0.0742 BFGS: 59 16:56:38 -112.263264 0.0989 BFGS: 60 16:56:39 -112.268846 0.1086 BFGS: 61 16:56:39 -112.275201 0.0869 BFGS: 62 16:56:39 -112.281223 0.0561 BFGS: 63 16:56:39 -112.283923 0.0394 BFGS: 64 16:56:40 -112.285163 0.0354 BFGS: 65 16:56:40 -112.286132 0.0362 BFGS: 66 16:56:40 -112.286949 0.0251 BFGS: 67 16:56:41 -112.287474 0.0262 BFGS: 68 16:56:41 -112.287822 0.0200 BFGS: 69 16:56:41 -112.288128 0.0176 BFGS: 70 16:56:41 -112.288384 0.0167 BFGS: 71 16:56:41 -112.288573 0.0157 BFGS: 72 16:56:41 -112.288736 0.0151 BFGS: 73 16:56:41 -112.288924 0.0149 BFGS: 74 16:56:42 -112.289107 0.0154 BFGS: 75 16:56:42 -112.289227 0.0160 BFGS: 76 16:56:43 -112.289290 0.0163 BFGS: 77 16:56:43 -112.289335 0.0162 BFGS: 78 16:56:43 -112.289376 0.0157 BFGS: 79 16:56:44 -112.289415 0.0150 BFGS: 80 16:56:45 -112.289456 0.0144 BFGS: 81 16:56:45 -112.289517 0.0139 BFGS: 82 16:56:45 -112.289616 0.0136 BFGS: 83 16:56:46 -112.289752 0.0145 BFGS: 84 16:56:46 -112.289894 0.0170 BFGS: 85 16:56:47 -112.290018 0.0155 BFGS: 86 16:56:48 -112.290129 0.0150 BFGS: 87 16:56:48 -112.290243 0.0144 BFGS: 88 16:56:49 -112.290349 0.0131 BFGS: 89 16:56:49 -112.290434 0.0123 BFGS: 90 16:56:49 -112.290512 0.0119 BFGS: 91 16:56:50 -112.290610 0.0111 BFGS: 92 16:56:51 -112.290734 0.0115 BFGS: 93 16:56:51 -112.290861 0.0133 BFGS: 94 16:56:51 -112.290968 0.0138 BFGS: 95 16:56:51 -112.291065 0.0122 BFGS: 96 16:56:52 -112.291168 0.0091 BFGS: 97 16:56:52 -112.291269 0.0083 BFGS: 98 16:56:52 -112.291347 0.0089 BFGS: 99 16:56:53 -112.291406 0.0074 BFGS: 100 16:56:53 -112.291467 0.0073 BFGS: 101 16:56:54 -112.291539 0.0092 BFGS: 102 16:56:54 -112.291613 0.0106 BFGS: 103 16:56:54 -112.291675 0.0105 BFGS: 104 16:56:54 -112.291727 0.0080 BFGS: 105 16:56:55 -112.291775 0.0061 BFGS: 106 16:56:55 -112.291818 0.0061 BFGS: 107 16:56:56 -112.291859 0.0075 BFGS: 108 16:56:56 -112.291907 0.0078 BFGS: 109 16:56:57 -112.291968 0.0079 BFGS: 110 16:56:57 -112.292031 0.0060 BFGS: 111 16:56:57 -112.292073 0.0064 BFGS: 112 16:56:58 -112.292096 0.0058 BFGS: 113 16:56:58 -112.292117 0.0049 BFGS: 114 16:56:58 -112.292150 0.0052 BFGS: 115 16:56:58 -112.292199 0.0069 BFGS: 116 16:56:58 -112.292260 0.0079 BFGS: 117 16:56:59 -112.292318 0.0083 BFGS: 118 16:56:59 -112.292372 0.0092 BFGS: 119 16:56:59 -112.292429 0.0084 BFGS: 120 16:56:59 -112.292483 0.0061 BFGS: 121 16:57:00 -112.292519 0.0051 BFGS: 122 16:57:00 -112.292532 0.0038 BFGS: 123 16:57:01 -112.292538 0.0023 BFGS: 124 16:57:01 -112.292542 0.0013 BFGS: 125 16:57:01 -112.292544 0.0010 BFGS: 126 16:57:01 -112.292545 0.0009 BFGS: 127 16:57:02 -112.292545 0.0009 BFGS: 128 16:57:02 -112.292545 0.0009 BFGS: 129 16:57:02 -112.292545 0.0009 BFGS: 130 16:57:03 -112.292545 0.0009 BFGS: 131 16:57:03 -112.292545 0.0009 BFGS: 132 16:57:03 -112.292546 0.0009 BFGS: 133 16:57:03 -112.292546 0.0010 BFGS: 134 16:57:04 -112.292546 0.0010 BFGS: 135 16:57:04 -112.292547 0.0010 BFGS: 136 16:57:05 -112.292548 0.0012 BFGS: 137 16:57:05 -112.292549 0.0014 BFGS: 138 16:57:06 -112.292551 0.0015 BFGS: 139 16:57:06 -112.292553 0.0014 BFGS: 140 16:57:06 -112.292554 0.0011 BFGS: 141 16:57:07 -112.292555 0.0006 BFGS: 142 16:57:07 -112.292555 0.0004 BFGS: 143 16:57:08 -112.292555 0.0003 BFGS: 144 16:57:08 -112.292555 0.0004 BFGS: 145 16:57:08 -112.292556 0.0004 BFGS: 146 16:57:08 -112.292556 0.0003 BFGS: 147 16:57:08 -112.292556 0.0004 BFGS: 148 16:57:09 -112.292556 0.0006 BFGS: 149 16:57:09 -112.292556 0.0008 BFGS: 150 16:57:10 -112.292557 0.0009 BFGS: 151 16:57:11 -112.292557 0.0009 BFGS: 152 16:57:11 -112.292558 0.0008 BFGS: 153 16:57:13 -112.292558 0.0005 BFGS: 154 16:57:14 -112.292559 0.0002 BFGS: 155 16:57:14 -112.292559 0.0001 BFGS: 156 16:57:15 -112.292559 0.0000 BFGS: 157 16:57:15 -112.292559 0.0000 BFGS: 158 16:57:16 -112.292559 0.0000 BFGS: 159 16:57:17 -112.292559 0.0000 BFGS: 160 16:57:18 -112.292559 0.0000 BFGS: 161 16:57:19 -112.292559 0.0000 BFGS: 162 16:57:19 -112.292559 0.0000 BFGS: 163 16:57:20 -112.292559 0.0000 BFGS: 164 16:57:20 -112.292559 0.0000 BFGS: 165 16:57:21 -112.292559 0.0000 BFGS: 166 16:57:22 -112.292559 0.0000 BFGS: 167 16:57:22 -112.292559 0.0000 Minimization converged after 167 steps. Maximum force component: 6.553386537534908e-09 eV/Angstrom Maximum stress component: 2.6212326110354735e-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] [0.00000000e+00 6.95280646e-01 8.44789375e-01] [6.79582654e-36 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] [1.43814387e-37 2.76056503e-01 6.50578181e-01] [5.00000000e-01 2.23943497e-01 1.50578181e-01] [5.00000000e-01 7.76056503e-01 6.50578181e-01] [1.29350296e-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, 17.042052266657944, 4.98739151128114]) forces = [[ 0.00000000e+00 4.07578648e-09 -5.22293006e-09] [ 0.00000000e+00 -4.07578648e-09 -5.22293006e-09] [-2.67090319e-33 4.07578648e-09 -5.22293006e-09] [ 0.00000000e+00 -4.07578648e-09 -5.22293006e-09] [ 0.00000000e+00 1.10951271e-09 -3.11749789e-10] [ 0.00000000e+00 -1.10951271e-09 -3.11749789e-10] [ 0.00000000e+00 1.10951271e-09 -3.11749789e-10] [ 0.00000000e+00 -1.10951271e-09 -3.11749789e-10] [ 4.55669055e-10 1.91492191e-09 4.02008779e-09] [-4.55669055e-10 -1.91492191e-09 4.02008779e-09] [ 4.55669055e-10 -1.91492191e-09 4.02008779e-09] [-4.55669055e-10 1.91492191e-09 4.02008779e-09] [ 4.55669055e-10 1.91492191e-09 4.02008779e-09] [-4.55669055e-10 -1.91492191e-09 4.02008779e-09] [ 4.55669055e-10 -1.91492191e-09 4.02008779e-09] [-4.55669055e-10 1.91492191e-09 4.02008779e-09] [-2.55730220e-09 -4.96479251e-09 -3.30003013e-10] [ 2.55730220e-09 4.96479251e-09 -3.30003013e-10] [-2.55730220e-09 4.96479251e-09 -3.30003013e-10] [ 2.55730220e-09 -4.96479251e-09 -3.30003013e-10] [-2.55730220e-09 -4.96479251e-09 -3.30003013e-10] [ 2.55730220e-09 4.96479251e-09 -3.30003013e-10] [-2.55730220e-09 4.96479251e-09 -3.30003013e-10] [ 2.55730220e-09 -4.96479251e-09 -3.30003013e-10] [ 3.18650548e-09 -8.50261058e-10 4.79236738e-10] [-3.18650548e-09 8.50261058e-10 4.79236738e-10] [ 3.18650548e-09 8.50261058e-10 4.79236738e-10] [-3.18650548e-09 -8.50261058e-10 4.79236738e-10] [ 3.18650548e-09 -8.50261058e-10 4.79236738e-10] [-3.18650548e-09 8.50261058e-10 4.79236738e-10] [ 3.18650548e-09 8.50261058e-10 4.79236738e-10] [-3.18650548e-09 -8.50261058e-10 4.79236738e-10] [-2.00569808e-09 2.26211627e-09 -5.88413551e-09] [ 2.00569808e-09 -2.26211627e-09 -5.88413551e-09] [-2.00569808e-09 -2.26211627e-09 -5.88413551e-09] [ 2.00569808e-09 2.26211627e-09 -5.88413551e-09] [-2.00569808e-09 2.26211627e-09 -5.88413551e-09] [ 2.00569808e-09 -2.26211627e-09 -5.88413551e-09] [-2.00569808e-09 -2.26211627e-09 -5.88413551e-09] [ 2.00569808e-09 2.26211627e-09 -5.88413551e-09] [ 1.65276416e-09 2.41668117e-10 -2.52913296e-10] [-1.65276416e-09 -2.41668117e-10 -2.52913296e-10] [ 1.65276416e-09 -2.41668117e-10 -2.52913296e-10] [-1.65276416e-09 2.41668117e-10 -2.52913296e-10] [ 1.65276416e-09 2.41668117e-10 -2.52913296e-10] [-1.65276416e-09 -2.41668117e-10 -2.52913296e-10] [ 1.65276416e-09 -2.41668117e-10 -2.52913296e-10] [-1.65276416e-09 2.41668117e-10 -2.52913296e-10] [ 0.00000000e+00 -3.68896480e-09 2.66868618e-09] [ 0.00000000e+00 3.68896480e-09 2.66868618e-09] [ 0.00000000e+00 -3.68896480e-09 2.66868618e-09] [ 0.00000000e+00 3.68896480e-09 2.66868618e-09] [ 0.00000000e+00 -4.55642983e-10 3.39058559e-09] [ 0.00000000e+00 4.55642983e-10 3.39058559e-09] [ 0.00000000e+00 -4.55642983e-10 3.39058559e-09] [ 0.00000000e+00 4.55642983e-10 3.39058559e-09] [-1.03713185e-09 2.80026827e-09 -4.84795544e-09] [ 1.03713185e-09 -2.80026827e-09 -4.84795544e-09] [-1.03713185e-09 -2.80026827e-09 -4.84795544e-09] [ 1.03713185e-09 2.80026827e-09 -4.84795544e-09] [-1.03713185e-09 2.80026827e-09 -4.84795544e-09] [ 1.03713185e-09 -2.80026827e-09 -4.84795544e-09] [-1.03713185e-09 -2.80026827e-09 -4.84795544e-09] [ 1.03713185e-09 2.80026827e-09 -4.84795544e-09] [ 2.95328242e-09 1.68398906e-09 6.55338654e-09] [-2.95328242e-09 -1.68398906e-09 6.55338654e-09] [ 2.95328242e-09 -1.68398906e-09 6.55338654e-09] [-2.95328242e-09 1.68398906e-09 6.55338654e-09] [ 2.95328242e-09 1.68398906e-09 6.55338654e-09] [-2.95328242e-09 -1.68398906e-09 6.55338654e-09] [ 2.95328242e-09 -1.68398906e-09 6.55338654e-09] [-2.95328242e-09 1.68398906e-09 6.55338654e-09]] stress = [ 2.62123261e-11 -1.60282971e-12 -1.81612034e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5596188698331426 =============================================== 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