element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP54_1_36a_18a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46', 'x47', 'y47', 'z47', 'x48', 'y48', 'z48', 'x49', 'y49', 'z49', 'x50', 'y50', 'z50', 'x51', 'y51', 'z51', 'x52', 'y52', 'z52', 'x53', 'y53', 'z53', 'x54', 'y54', 'z54'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3202', '1.0000361', '1.2523136', '89.9705', '89.9357', '60.0159', '0.16841807', '0.14538823', '0.3283839', '0.50129264', '0.97636214', '0.4951613', '0.16772974', '0.64322092', '0.82826767', '0.83586429', '0.81102011', '0.16177783', '0.50187776', '0.47712378', '0.49486749', '0.16759484', '0.14315026', '0.82854154', '0.33170648', '0.81279485', '0.16202791', '4.7266743e-05', '0.47856483', '0.49491902', '0.66745447', '0.14445826', '0.82868691', '0.50286877', '0.47791053', '0.74256875', '0.83388995', '0.8113079', '0.6619956', '0.50129427', '0.47813422', '0.99491978', '0.17000663', '0.64170147', '0.32842022', '0.83490331', '0.31059238', '0.6616935', '0.50265842', '0.97525496', '0.99529454', '0.66494074', '0.14464647', '0.32856023', '0.33440054', '0.81003778', '0.66176605', '0.99982852', '0.47735642', '0.99484438', '0.5038431', '0.97223379', '0.24283776', '0.8355214', '0.30783606', '0.1615761', '0.83748836', '0.81270284', '0.40936147', '0.17046774', '0.14599636', '0.076034324', '0.33037201', '0.81324858', '0.4096941', '0.99832346', '0.47915726', '0.74264889', '0.6630945', '0.14662828', '0.076212693', '0.83625802', '0.30591232', '0.40916067', '0.50156492', '0.97458405', '0.7429329', '0.16962555', '0.63926541', '0.075956058', '0.83622246', '0.81275723', '0.90953505', '0.50404499', '0.48080864', '0.24247842', '0.66397955', '0.14542994', '0.5763794', '0.33103474', '0.81149767', '0.90942846', '0.99641919', '0.47918885', '0.24248924', '0.16978535', '0.64087147', '0.57607738', '0.83602194', '0.307634', '0.90943002', '0.16916413', '0.14651874', '0.57605857', '0.29289799', '0.019864135', '0.45227472', '0.95940805', '0.68614336', '0.78555819', '0.6264062', '0.3529395', '0.11873453', '0.66712847', '0.26862175', '0.45228298', '0.33369741', '0.93529372', '0.78562206', '0.00025401606', '0.60232371', '0.11863546', '0.043715047', '0.64352185', '0.45216994', '0.70976029', '0.31016807', '0.78561834', '0.37659026', '0.97681228', '0.11914487', '0.33425678', '0.68650196', '0.28585589', '0.66740546', '0.019324179', '0.95255163', '0.0005829139', '0.35318287', '0.61882564', '0.71001143', '0.93563212', '0.28573879', '0.042947091', '0.26880363', '0.95238364', '0.37669737', '0.60197813', '0.6188584', '0.95965243', '0.30963278', '0.2854007', '0.29282239', '0.64294248', '0.95208091', '0.62567829', '0.97696645', '0.6191752'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[1.6841807e-01 1.4538823e-01 3.2838390e-01] [5.0129264e-01 9.7636214e-01 4.9516130e-01] [1.6772974e-01 6.4322092e-01 8.2826767e-01] [8.3586429e-01 8.1102011e-01 1.6177783e-01] [5.0187776e-01 4.7712378e-01 4.9486749e-01] [1.6759484e-01 1.4315026e-01 8.2854154e-01] [3.3170648e-01 8.1279485e-01 1.6202791e-01] [4.7266743e-05 4.7856483e-01 4.9491902e-01] [6.6745447e-01 1.4445826e-01 8.2868691e-01] [5.0286877e-01 4.7791053e-01 7.4256875e-01] [8.3388995e-01 8.1130790e-01 6.6199560e-01] [5.0129427e-01 4.7813422e-01 9.9491978e-01] [1.7000663e-01 6.4170147e-01 3.2842022e-01] [8.3490331e-01 3.1059238e-01 6.6169350e-01] [5.0265842e-01 9.7525496e-01 9.9529454e-01] [6.6494074e-01 1.4464647e-01 3.2856023e-01] [3.3440054e-01 8.1003778e-01 6.6176605e-01] [9.9982852e-01 4.7735642e-01 9.9484438e-01] [5.0384310e-01 9.7223379e-01 2.4283776e-01] [8.3552140e-01 3.0783606e-01 1.6157610e-01] [8.3748836e-01 8.1270284e-01 4.0936147e-01] [1.7046774e-01 1.4599636e-01 7.6034324e-02] [3.3037201e-01 8.1324858e-01 4.0969410e-01] [9.9832346e-01 4.7915726e-01 7.4264889e-01] [6.6309450e-01 1.4662828e-01 7.6212693e-02] [8.3625802e-01 3.0591232e-01 4.0916067e-01] [5.0156492e-01 9.7458405e-01 7.4293290e-01] [1.6962555e-01 6.3926541e-01 7.5956058e-02] [8.3622246e-01 8.1275723e-01 9.0953505e-01] [5.0404499e-01 4.8080864e-01 2.4247842e-01] [6.6397955e-01 1.4542994e-01 5.7637940e-01] [3.3103474e-01 8.1149767e-01 9.0942846e-01] [9.9641919e-01 4.7918885e-01 2.4248924e-01] [1.6978535e-01 6.4087147e-01 5.7607738e-01] [8.3602194e-01 3.0763400e-01 9.0943002e-01] [1.6916413e-01 1.4651874e-01 5.7605857e-01] [2.9289799e-01 1.9864135e-02 4.5227472e-01] [9.5940805e-01 6.8614336e-01 7.8555819e-01] [6.2640620e-01 3.5293950e-01 1.1873453e-01] [6.6712847e-01 2.6862175e-01 4.5228298e-01] [3.3369741e-01 9.3529372e-01 7.8562206e-01] [2.5401606e-04 6.0232371e-01 1.1863546e-01] [4.3715047e-02 6.4352185e-01 4.5216994e-01] [7.0976029e-01 3.1016807e-01 7.8561834e-01] [3.7659026e-01 9.7681228e-01 1.1914487e-01] [3.3425678e-01 6.8650196e-01 2.8585589e-01] [6.6740546e-01 1.9324179e-02 9.5255163e-01] [5.8291390e-04 3.5318287e-01 6.1882564e-01] [7.1001143e-01 9.3563212e-01 2.8573879e-01] [4.2947091e-02 2.6880363e-01 9.5238364e-01] [3.7669737e-01 6.0197813e-01 6.1885840e-01] [9.5965243e-01 3.0963278e-01 2.8540070e-01] [2.9282239e-01 6.4294248e-01 9.5208091e-01] [6.2567829e-01 9.7696645e-01 6.1917520e-01]] spacegroup = 1 cell = [[8.3202, 0, 0], [4.1582501872512, 7.2069185946717, 0], [0.011693247130277, -0.00055313212881862, 10.419493423963]] ========================================= Step Time Energy fmax BFGS: 0 05:09:25 -332.394984 1.088981 BFGS: 1 05:09:26 -333.019285 0.957752 BFGS: 2 05:09:26 -334.040981 0.800702 BFGS: 3 05:09:26 -334.325344 0.369006 BFGS: 4 05:09:26 -334.416725 0.396276 BFGS: 5 05:09:26 -334.508060 0.441020 BFGS: 6 05:09:26 -334.646940 0.464949 BFGS: 7 05:09:27 -334.774106 0.244279 BFGS: 8 05:09:27 -334.802615 0.207066 BFGS: 9 05:09:27 -334.837404 0.216904 BFGS: 10 05:09:27 -334.890889 0.346227 BFGS: 11 05:09:27 -334.976775 0.485684 BFGS: 12 05:09:27 -335.064264 0.387300 BFGS: 13 05:09:27 -335.093851 0.176608 BFGS: 14 05:09:27 -335.100964 0.148384 BFGS: 15 05:09:28 -335.103356 0.145773 BFGS: 16 05:09:28 -335.109201 0.141835 BFGS: 17 05:09:28 -335.121336 0.295422 BFGS: 18 05:09:28 -335.132938 1.005628 BFGS: 19 05:09:29 -335.152428 0.667279 BFGS: 20 05:09:29 -335.181504 0.413405 BFGS: 21 05:09:30 -335.206414 0.466577 BFGS: 22 05:09:30 -335.236627 0.543361 BFGS: 23 05:09:31 -335.259014 0.504440 BFGS: 24 05:09:31 -335.284070 0.446516 BFGS: 25 05:09:32 -335.306871 0.401388 BFGS: 26 05:09:32 -335.328700 0.351046 BFGS: 27 05:09:32 -335.351398 0.379575 BFGS: 28 05:09:33 -335.373187 0.409160 BFGS: 29 05:09:33 -335.394374 0.437993 BFGS: 30 05:09:33 -335.416247 0.463269 BFGS: 31 05:09:33 -335.439095 0.488032 BFGS: 32 05:09:33 -335.463099 0.500978 BFGS: 33 05:09:34 -335.487806 0.566545 BFGS: 34 05:09:34 -335.516304 0.628140 BFGS: 35 05:09:34 -335.546089 0.687748 BFGS: 36 05:09:34 -335.577812 0.734490 BFGS: 37 05:09:34 -335.612059 0.750512 BFGS: 38 05:09:34 -335.648474 0.777104 BFGS: 39 05:09:35 -335.687133 1.279852 BFGS: 40 05:09:35 -335.729391 0.787374 BFGS: 41 05:09:36 -335.765031 1.246012 BFGS: 42 05:09:36 -335.810692 1.298313 BFGS: 43 05:09:36 -335.856502 1.917720 BFGS: 44 05:09:36 -335.915283 1.272926 BFGS: 45 05:09:37 -335.944260 5.859970 BFGS: 46 05:09:37 -335.657210 14.954521 BFGS: 47 05:09:37 -335.836869 5.849054 BFGS: 48 05:09:38 -335.891045 13.490980 BFGS: 49 05:09:38 -335.486147 16.937174 BFGS: 50 05:09:38 -335.807672 5.024535 BFGS: 51 05:09:38 -335.955234 6.926981 BFGS: 52 05:09:39 -336.016320 3.734753 BFGS: 53 05:09:39 -336.063303 2.451798 BFGS: 54 05:09:40 -336.094003 1.569373 BFGS: 55 05:09:40 -336.108624 3.011659 BFGS: 56 05:09:41 -336.126928 1.499101 BFGS: 57 05:09:41 -336.135532 1.715394 BFGS: 58 05:09:42 -336.148209 1.124591 BFGS: 59 05:09:42 -336.159310 1.647187 BFGS: 60 05:09:42 -336.177994 1.064877 BFGS: 61 05:09:43 -336.193208 0.636112 BFGS: 62 05:09:43 -336.201590 0.776377 BFGS: 63 05:09:43 -336.208888 0.573870 BFGS: 64 05:09:44 -336.217143 0.534920 BFGS: 65 05:09:45 -336.228459 0.638388 BFGS: 66 05:09:45 -336.233788 0.513449 BFGS: 67 05:09:46 -336.238880 0.350266 BFGS: 68 05:09:47 -336.245535 0.255461 BFGS: 69 05:09:47 -336.248581 0.255328 BFGS: 70 05:09:48 -336.252456 0.200206 BFGS: 71 05:09:49 -336.255052 0.277132 BFGS: 72 05:09:50 -336.257073 0.253903 BFGS: 73 05:09:50 -336.258697 0.140938 BFGS: 74 05:09:51 -336.260842 0.222382 BFGS: 75 05:09:52 -336.262350 0.169630 BFGS: 76 05:09:52 -336.263635 0.087607 BFGS: 77 05:09:53 -336.265129 0.142047 BFGS: 78 05:09:53 -336.266218 0.138516 BFGS: 79 05:09:54 -336.267050 0.099344 BFGS: 80 05:09:54 -336.267397 0.043708 BFGS: 81 05:09:55 -336.267713 0.041640 BFGS: 82 05:09:56 -336.267975 0.055127 BFGS: 83 05:09:57 -336.268187 0.042686 BFGS: 84 05:09:57 -336.268366 0.018982 BFGS: 85 05:09:58 -336.268480 0.021173 BFGS: 86 05:09:58 -336.268586 0.022846 BFGS: 87 05:09:59 -336.268619 0.012627 BFGS: 88 05:09:59 -336.268643 0.010949 BFGS: 89 05:10:00 -336.268661 0.014367 BFGS: 90 05:10:00 -336.268688 0.017033 BFGS: 91 05:10:00 -336.268729 0.015696 BFGS: 92 05:10:01 -336.268759 0.007110 BFGS: 93 05:10:01 -336.268781 0.006743 BFGS: 94 05:10:02 -336.268788 0.007985 BFGS: 95 05:10:03 -336.268791 0.010423 BFGS: 96 05:10:03 -336.268786 0.008712 BFGS: 97 05:10:04 -336.268784 0.005036 BFGS: 98 05:10:04 -336.268783 0.005148 BFGS: 99 05:10:05 -336.268789 0.006840 BFGS: 100 05:10:05 -336.268796 0.006619 BFGS: 101 05:10:06 -336.268802 0.003656 BFGS: 102 05:10:06 -336.268804 0.004014 BFGS: 103 05:10:06 -336.268800 0.006728 BFGS: 104 05:10:07 -336.268789 0.007255 BFGS: 105 05:10:07 -336.268777 0.004143 BFGS: 106 05:10:08 -336.268770 0.003633 BFGS: 107 05:10:09 -336.268769 0.004313 BFGS: 108 05:10:09 -336.268770 0.005794 BFGS: 109 05:10:10 -336.268772 0.004315 BFGS: 110 05:10:10 -336.268772 0.003748 BFGS: 111 05:10:11 -336.268771 0.001510 BFGS: 112 05:10:12 -336.268769 0.002172 BFGS: 113 05:10:12 -336.268766 0.003378 BFGS: 114 05:10:12 -336.268763 0.003590 BFGS: 115 05:10:13 -336.268763 0.001805 BFGS: 116 05:10:13 -336.268762 0.001399 BFGS: 117 05:10:14 -336.268763 0.002817 BFGS: 118 05:10:14 -336.268762 0.003536 BFGS: 119 05:10:15 -336.268761 0.002755 BFGS: 120 05:10:16 -336.268758 0.002231 BFGS: 121 05:10:16 -336.268754 0.002705 BFGS: 122 05:10:16 -336.268750 0.004338 BFGS: 123 05:10:17 -336.268748 0.003663 BFGS: 124 05:10:17 -336.268747 0.001575 BFGS: 125 05:10:18 -336.268747 0.002157 BFGS: 126 05:10:18 -336.268747 0.005026 BFGS: 127 05:10:18 -336.268746 0.006228 BFGS: 128 05:10:19 -336.268743 0.004374 BFGS: 129 05:10:19 -336.268741 0.001693 BFGS: 130 05:10:19 -336.268739 0.002714 BFGS: 131 05:10:19 -336.268738 0.004532 BFGS: 132 05:10:19 -336.268737 0.004523 BFGS: 133 05:10:20 -336.268737 0.002293 BFGS: 134 05:10:20 -336.268737 0.001271 BFGS: 135 05:10:20 -336.268736 0.003226 BFGS: 136 05:10:20 -336.268735 0.003818 BFGS: 137 05:10:20 -336.268733 0.002554 BFGS: 138 05:10:20 -336.268732 0.001555 BFGS: 139 05:10:20 -336.268731 0.002351 BFGS: 140 05:10:21 -336.268732 0.003276 BFGS: 141 05:10:21 -336.268733 0.002548 BFGS: 142 05:10:21 -336.268735 0.001623 BFGS: 143 05:10:21 -336.268736 0.000807 BFGS: 144 05:10:21 -336.268737 0.001871 BFGS: 145 05:10:21 -336.268738 0.002292 BFGS: 146 05:10:21 -336.268738 0.002588 BFGS: 147 05:10:21 -336.268738 0.001664 BFGS: 148 05:10:21 -336.268738 0.000779 BFGS: 149 05:10:22 -336.268739 0.001135 BFGS: 150 05:10:22 -336.268740 0.002082 BFGS: 151 05:10:22 -336.268741 0.002231 BFGS: 152 05:10:22 -336.268743 0.001481 BFGS: 153 05:10:23 -336.268744 0.001200 BFGS: 154 05:10:23 -336.268744 0.001159 BFGS: 155 05:10:23 -336.268743 0.001689 BFGS: 156 05:10:23 -336.268743 0.001374 BFGS: 157 05:10:24 -336.268744 0.000830 BFGS: 158 05:10:24 -336.268744 0.000716 BFGS: 159 05:10:24 -336.268745 0.001095 BFGS: 160 05:10:25 -336.268746 0.001133 BFGS: 161 05:10:25 -336.268747 0.000907 BFGS: 162 05:10:25 -336.268747 0.000754 BFGS: 163 05:10:26 -336.268747 0.000765 BFGS: 164 05:10:26 -336.268747 0.000954 BFGS: 165 05:10:27 -336.268747 0.000755 BFGS: 166 05:10:28 -336.268748 0.000587 BFGS: 167 05:10:28 -336.268749 0.000323 BFGS: 168 05:10:28 -336.268750 0.000434 BFGS: 169 05:10:29 -336.268750 0.000415 BFGS: 170 05:10:30 -336.268750 0.000346 BFGS: 171 05:10:30 -336.268750 0.000223 BFGS: 172 05:10:31 -336.268749 0.000180 BFGS: 173 05:10:32 -336.268749 0.000173 BFGS: 174 05:10:32 -336.268750 0.000159 BFGS: 175 05:10:34 -336.268750 0.000147 BFGS: 176 05:10:34 -336.268750 0.000112 BFGS: 177 05:10:39 -336.268750 0.000100 BFGS: 178 05:10:41 -336.268750 0.000094 BFGS: 179 05:10:48 -336.268750 0.000070 BFGS: 180 05:10:53 -336.268750 0.000052 BFGS: 181 05:11:00 -336.268750 0.000047 BFGS: 182 05:11:07 -336.268750 0.000044 BFGS: 183 05:11:15 -336.268750 0.000023 BFGS: 184 05:11:22 -336.268750 0.000037 BFGS: 185 05:11:26 -336.268750 0.000032 BFGS: 186 05:11:29 -336.268750 0.000028 BFGS: 187 05:11:35 -336.268750 0.000035 BFGS: 188 05:11:41 -336.268750 0.000114 BFGS: 189 05:11:47 -336.268750 0.000028 BFGS: 190 05:11:54 -336.268750 0.000027 BFGS: 191 05:12:01 -336.268750 0.000029 BFGS: 192 05:12:09 -336.268750 0.000020 BFGS: 193 05:12:14 -336.268750 0.000011 BFGS: 194 05:12:19 -336.268750 0.000008 BFGS: 195 05:12:23 -336.268750 0.000011 BFGS: 196 05:12:25 -336.268750 0.000010 BFGS: 197 05:12:28 -336.268750 0.000005 BFGS: 198 05:12:32 -336.268750 0.000006 BFGS: 199 05:12:34 -336.268750 0.000021 BFGS: 200 05:12:39 -336.268750 0.000121 BFGS: 201 05:12:47 -336.268750 0.000028 BFGS: 202 05:12:51 -336.268750 0.000005 BFGS: 203 05:12:57 -336.268750 0.000011 BFGS: 204 05:13:04 -336.268750 0.001636 BFGS: 205 05:13:11 -336.268750 0.000056 BFGS: 206 05:13:19 -336.268750 0.000013 BFGS: 207 05:13:25 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9840 07:43:12 -336.268750 0.000010 BFGS: 9841 07:43:13 -336.268750 0.000010 BFGS: 9842 07:43:13 -336.268750 0.000023 BFGS: 9843 07:43:14 -336.268750 0.000011 BFGS: 9844 07:43:14 -336.268750 0.000011 BFGS: 9845 07:43:15 -336.268750 0.000010 BFGS: 9846 07:43:15 -336.268750 0.000023 BFGS: 9847 07:43:16 -336.268750 0.000011 BFGS: 9848 07:43:16 -336.268750 0.000011 BFGS: 9849 07:43:17 -336.268750 0.000010 BFGS: 9850 07:43:17 -336.268750 0.000023 BFGS: 9851 07:43:18 -336.268750 0.000011 BFGS: 9852 07:43:19 -336.268750 0.000011 BFGS: 9853 07:43:19 -336.268750 0.000010 BFGS: 9854 07:43:20 -336.268750 0.000023 BFGS: 9855 07:43:20 -336.268750 0.000012 BFGS: 9856 07:43:20 -336.268750 0.000011 BFGS: 9857 07:43:21 -336.268750 0.000010 BFGS: 9858 07:43:21 -336.268750 0.000010 BFGS: 9859 07:43:22 -336.268750 0.000023 BFGS: 9860 07:43:22 -336.268750 0.000011 BFGS: 9861 07:43:23 -336.268750 0.000010 BFGS: 9862 07:43:23 -336.268750 0.000010 BFGS: 9863 07:43:23 -336.268750 0.000023 BFGS: 9864 07:43:24 -336.268750 0.000011 BFGS: 9865 07:43:24 -336.268750 0.000011 BFGS: 9866 07:43:25 -336.268750 0.000010 BFGS: 9867 07:43:25 -336.268750 0.000023 BFGS: 9868 07:43:26 -336.268750 0.000011 BFGS: 9869 07:43:27 -336.268750 0.000011 BFGS: 9870 07:43:28 -336.268750 0.000010 BFGS: 9871 07:43:29 -336.268750 0.000023 BFGS: 9872 07:43:29 -336.268750 0.000012 BFGS: 9873 07:43:30 -336.268750 0.000011 BFGS: 9874 07:43:30 -336.268750 0.000010 BFGS: 9875 07:43:31 -336.268750 0.000023 BFGS: 9876 07:43:31 -336.268750 0.000012 BFGS: 9877 07:43:32 -336.268750 0.000011 BFGS: 9878 07:43:32 -336.268750 0.000010 BFGS: 9879 07:43:33 -336.268750 0.000023 BFGS: 9880 07:43:33 -336.268750 0.000012 BFGS: 9881 07:43:34 -336.268750 0.000011 BFGS: 9882 07:43:34 -336.268750 0.000010 BFGS: 9883 07:43:35 -336.268750 0.000010 BFGS: 9884 07:43:36 -336.268750 0.000023 BFGS: 9885 07:43:36 -336.268750 0.000011 BFGS: 9886 07:43:37 -336.268750 0.000011 BFGS: 9887 07:43:37 -336.268750 0.000010 BFGS: 9888 07:43:38 -336.268750 0.000023 BFGS: 9889 07:43:38 -336.268750 0.000011 BFGS: 9890 07:43:39 -336.268750 0.000011 BFGS: 9891 07:43:39 -336.268750 0.000010 BFGS: 9892 07:43:40 -336.268750 0.000023 BFGS: 9893 07:43:40 -336.268750 0.000012 BFGS: 9894 07:43:41 -336.268750 0.000011 BFGS: 9895 07:43:41 -336.268750 0.000010 BFGS: 9896 07:43:42 -336.268750 0.000023 BFGS: 9897 07:43:42 -336.268750 0.000012 BFGS: 9898 07:43:43 -336.268750 0.000011 BFGS: 9899 07:43:44 -336.268750 0.000010 BFGS: 9900 07:43:45 -336.268750 0.000023 BFGS: 9901 07:43:45 -336.268750 0.000012 BFGS: 9902 07:43:46 -336.268750 0.000011 BFGS: 9903 07:43:46 -336.268750 0.000010 BFGS: 9904 07:43:47 -336.268750 0.000023 BFGS: 9905 07:43:48 -336.268750 0.000012 BFGS: 9906 07:43:48 -336.268750 0.000011 BFGS: 9907 07:43:48 -336.268750 0.000010 BFGS: 9908 07:43:49 -336.268750 0.000023 BFGS: 9909 07:43:49 -336.268750 0.000012 BFGS: 9910 07:43:50 -336.268750 0.000011 BFGS: 9911 07:43:50 -336.268750 0.000011 BFGS: 9912 07:43:51 -336.268750 0.000023 BFGS: 9913 07:43:52 -336.268750 0.000012 BFGS: 9914 07:43:52 -336.268750 0.000011 BFGS: 9915 07:43:53 -336.268750 0.000011 BFGS: 9916 07:43:54 -336.268750 0.000010 BFGS: 9917 07:43:54 -336.268750 0.000023 BFGS: 9918 07:43:55 -336.268750 0.000011 BFGS: 9919 07:43:55 -336.268750 0.000011 BFGS: 9920 07:43:56 -336.268750 0.000010 BFGS: 9921 07:43:56 -336.268750 0.000023 BFGS: 9922 07:43:57 -336.268750 0.000012 BFGS: 9923 07:43:57 -336.268750 0.000011 BFGS: 9924 07:43:58 -336.268750 0.000010 BFGS: 9925 07:43:58 -336.268750 0.000023 BFGS: 9926 07:43:59 -336.268750 0.000012 BFGS: 9927 07:43:59 -336.268750 0.000011 BFGS: 9928 07:44:00 -336.268750 0.000010 BFGS: 9929 07:44:00 -336.268750 0.000023 BFGS: 9930 07:44:01 -336.268750 0.000012 BFGS: 9931 07:44:01 -336.268750 0.000011 BFGS: 9932 07:44:03 -336.268750 0.000010 BFGS: 9933 07:44:04 -336.268750 0.000023 BFGS: 9934 07:44:04 -336.268750 0.000012 BFGS: 9935 07:44:05 -336.268750 0.000011 BFGS: 9936 07:44:05 -336.268750 0.000010 BFGS: 9937 07:44:06 -336.268750 0.000023 BFGS: 9938 07:44:06 -336.268750 0.000012 BFGS: 9939 07:44:06 -336.268750 0.000011 BFGS: 9940 07:44:07 -336.268750 0.000011 BFGS: 9941 07:44:07 -336.268750 0.000023 BFGS: 9942 07:44:08 -336.268750 0.000012 BFGS: 9943 07:44:08 -336.268750 0.000011 BFGS: 9944 07:44:09 -336.268750 0.000011 BFGS: 9945 07:44:10 -336.268750 0.000023 BFGS: 9946 07:44:10 -336.268750 0.000012 BFGS: 9947 07:44:10 -336.268750 0.000011 BFGS: 9948 07:44:11 -336.268750 0.000011 BFGS: 9949 07:44:11 -336.268750 0.000023 BFGS: 9950 07:44:12 -336.268750 0.000012 BFGS: 9951 07:44:12 -336.268750 0.000011 BFGS: 9952 07:44:13 -336.268750 0.000011 BFGS: 9953 07:44:13 -336.268750 0.000023 BFGS: 9954 07:44:14 -336.268750 0.000012 BFGS: 9955 07:44:14 -336.268750 0.000011 BFGS: 9956 07:44:15 -336.268750 0.000011 BFGS: 9957 07:44:16 -336.268750 0.000023 BFGS: 9958 07:44:16 -336.268750 0.000012 BFGS: 9959 07:44:17 -336.268750 0.000011 BFGS: 9960 07:44:18 -336.268750 0.000011 BFGS: 9961 07:44:18 -336.268750 0.000024 BFGS: 9962 07:44:19 -336.268750 0.000012 BFGS: 9963 07:44:20 -336.268750 0.000011 BFGS: 9964 07:44:21 -336.268750 0.000011 BFGS: 9965 07:44:21 -336.268750 0.000024 BFGS: 9966 07:44:22 -336.268750 0.000012 BFGS: 9967 07:44:23 -336.268750 0.000011 BFGS: 9968 07:44:24 -336.268750 0.000011 BFGS: 9969 07:44:25 -336.268750 0.000024 BFGS: 9970 07:44:25 -336.268750 0.000012 BFGS: 9971 07:44:26 -336.268750 0.000011 BFGS: 9972 07:44:26 -336.268750 0.000011 BFGS: 9973 07:44:27 -336.268750 0.000024 BFGS: 9974 07:44:27 -336.268750 0.000012 BFGS: 9975 07:44:28 -336.268750 0.000011 BFGS: 9976 07:44:28 -336.268750 0.000011 BFGS: 9977 07:44:29 -336.268750 0.000024 BFGS: 9978 07:44:29 -336.268750 0.000012 BFGS: 9979 07:44:30 -336.268750 0.000011 BFGS: 9980 07:44:30 -336.268750 0.000011 BFGS: 9981 07:44:31 -336.268750 0.000024 BFGS: 9982 07:44:32 -336.268750 0.000012 BFGS: 9983 07:44:33 -336.268750 0.000011 BFGS: 9984 07:44:34 -336.268750 0.000011 BFGS: 9985 07:44:34 -336.268750 0.000024 BFGS: 9986 07:44:35 -336.268750 0.000012 BFGS: 9987 07:44:35 -336.268750 0.000011 BFGS: 9988 07:44:36 -336.268750 0.000011 BFGS: 9989 07:44:37 -336.268750 0.000024 BFGS: 9990 07:44:37 -336.268750 0.000012 BFGS: 9991 07:44:38 -336.268750 0.000011 BFGS: 9992 07:44:38 -336.268750 0.000011 BFGS: 9993 07:44:39 -336.268750 0.000023 BFGS: 9994 07:44:39 -336.268750 0.000012 BFGS: 9995 07:44:40 -336.268750 0.000011 BFGS: 9996 07:44:40 -336.268750 0.000011 BFGS: 9997 07:44:41 -336.268750 0.000023 BFGS: 9998 07:44:41 -336.268750 0.000012 BFGS: 9999 07:44:42 -336.268750 0.000011 BFGS: 10000 07:44:43 -336.268750 0.000011 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0424687308593691e-05 eV/Angstrom Maximum stress component: 2.8840207141837226e-09 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.17277145 0.17260601 0.33221183] [0.50610479 0.94358216 0.49887849] [0.17277145 0.61024879 0.83221183] [0.86312399 0.81558681 0.16554517] [0.52979063 0.48225349 0.49887849] [0.19645734 0.14892015 0.83221183] [0.3007668 0.83927269 0.16554517] [0.96743346 0.50593935 0.49887849] [0.6341001 0.17260605 0.83221183] [0.54428379 0.49059067 0.73762909] [0.83943812 0.83927269 0.66554516] [0.50610478 0.50593937 0.9988785 ] [0.1964573 0.61024884 0.33221183] [0.86312399 0.27691549 0.66554516] [0.52979067 0.94358214 0.9988785 ] [0.63410014 0.14892015 0.33221183] [0.30076677 0.81558682 0.66554516] [0.96743344 0.48225348 0.9988785 ] [0.54428379 0.92075187 0.23762907] [0.83943811 0.2769155 0.16554517] [0.87761715 0.82392397 0.40429574] [0.21095044 0.15725732 0.07096241] [0.27793648 0.85376585 0.40429574] [0.94460313 0.52043249 0.73762909] [0.61126984 0.18709913 0.07096241] [0.84777526 0.2540852 0.40429574] [0.51444196 0.92075185 0.73762909] [0.18110863 0.58741854 0.07096241] [0.8477753 0.8537658 0.90429575] [0.51444193 0.5204325 0.23762907] [0.61126981 0.1572573 0.57096242] [0.27793649 0.82392401 0.90429575] [0.94460317 0.49059064 0.23762907] [0.21095048 0.58741849 0.57096241] [0.8776171 0.25408519 0.90429576] [0.18110861 0.18709918 0.57096242] [0.2819248 0.04239322 0.453598 ] [0.94859148 0.70905987 0.78693131] [0.61525814 0.37572654 0.12026464] [0.65515957 0.25807351 0.453598 ] [0.32182624 0.92474019 0.78693131] [0.98849292 0.59140685 0.12026464] [0.06624452 0.63130827 0.45359799] [0.73291117 0.29797494 0.78693131] [0.39957783 0.96464162 0.12026464] [0.32182624 0.70905988 0.28693132] [0.65515958 0.0423932 0.95359797] [0.9884929 0.37572655 0.62026465] [0.73291118 0.92474017 0.28693132] [0.06624449 0.25807352 0.95359797] [0.39957784 0.59140684 0.62026466] [0.94859147 0.29797495 0.28693132] [0.28192482 0.63130828 0.95359796] [0.61525814 0.9646416 0.62026466]] cellpar = Cell([[7.949029160935378, 0.0010226384776947167, -0.003955281113929228], [3.973629121457642, 6.884573349666808, -0.0016213900332170145], [0.005296573284352499, -0.0005501701379093511, 10.644511380690384]]) forces = [[-9.28731291e-08 -3.30176524e-08 2.50657203e-06] [ 1.82478325e-07 5.50403490e-08 5.47151074e-06] [-1.56751394e-07 1.10520370e-07 -2.38418390e-06] [ 4.28530701e-08 -5.75038567e-08 -3.06923479e-06] [-7.34612752e-08 2.10356535e-07 5.30715646e-06] [-1.34608257e-08 -1.65392131e-07 -2.29533176e-06] [-1.94883190e-07 -3.55704739e-08 -3.24078172e-06] [ 7.70269413e-08 -8.72371893e-08 5.68604512e-06] [ 1.29941116e-07 1.35412708e-07 -2.34548165e-06] [-5.02254440e-08 -8.99059506e-08 9.89754133e-07] [ 4.11509381e-08 -5.65762518e-08 2.91496303e-06] [-1.91150849e-07 1.76160386e-07 -5.34526209e-06] [-1.68491339e-07 -1.46656529e-07 2.21186094e-06] [-1.29718138e-07 -2.28988256e-07 3.07166308e-06] [ 2.05401501e-07 6.67850044e-08 -5.39752491e-06] [ 1.28279233e-07 2.97231884e-07 2.34847506e-06] [ 9.23498534e-08 1.03974785e-08 3.10135959e-06] [-1.52910266e-07 -3.18315944e-07 -5.39331763e-06] [-2.69640760e-08 -1.30631519e-07 -9.94540009e-07] [ 9.09571176e-08 -1.80592985e-07 -3.09988984e-06] [-2.49166710e-08 -1.52322099e-07 4.39063844e-06] [-1.00783544e-07 2.12674705e-07 -5.27083069e-06] [ 1.56343633e-07 1.92417071e-07 4.19180557e-06] [ 2.88193083e-08 3.15288054e-08 8.72474362e-07] [-2.13890311e-07 -7.26251408e-08 -5.21232810e-06] [-2.56377803e-07 -4.84046459e-08 4.07833309e-06] [-5.71003219e-08 -6.09390796e-08 8.29011804e-07] [ 2.28981114e-07 -2.11651994e-08 -5.05576494e-06] [ 3.10929622e-08 -2.78599414e-07 -4.35016502e-06] [ 7.21249497e-08 -1.86668383e-07 -7.78110869e-07] [-1.51387205e-07 -1.10614397e-07 5.26187247e-06] [ 1.38329127e-07 1.37081065e-07 -4.27120093e-06] [ 1.28320172e-08 3.48769101e-09 -9.42630439e-07] [ 2.74474337e-07 8.53485602e-08 5.31562450e-06] [-9.15221306e-08 1.24061448e-07 -4.42483891e-06] [-1.60497812e-07 2.79668365e-07 5.25156373e-06] [ 2.51693349e-08 -2.93268577e-07 -9.73669710e-06] [ 1.39445518e-07 -4.46478809e-10 1.67927395e-06] [ 1.03382329e-07 3.47432679e-07 8.04800172e-06] [ 3.25031913e-07 -2.26808671e-07 -9.84625307e-06] [ 1.26964872e-07 -2.26966913e-07 1.49499296e-06] [-4.10861374e-07 -5.68710523e-08 8.13768752e-06] [-9.41862782e-08 1.86128646e-07 -9.70167313e-06] [ 1.77434024e-08 6.08386767e-08 1.66926902e-06] [ 5.29293002e-07 2.33921092e-07 7.58709104e-06] [-3.61362270e-08 -2.63763117e-07 -1.45170475e-06] [-7.96922575e-07 -2.43175423e-07 1.03187611e-05] [ 4.68045909e-07 2.24573952e-08 -8.42945328e-06] [-1.22280625e-07 9.22254891e-09 -1.81289954e-06] [ 2.55532599e-07 8.47423596e-07 1.04246873e-05] [-2.93208571e-08 -2.74779961e-07 -8.33594058e-06] [ 2.99240489e-08 2.16918104e-07 -1.79201093e-06] [ 3.87805161e-07 -4.27559818e-07 1.02706176e-05] [-5.44700008e-07 4.22851996e-07 -8.45301568e-06]] stress = [-2.39783197e-09 -1.88287222e-09 -9.84415520e-10 2.88402071e-09 1.90763489e-09 -1.87727071e-09] energy per atom = -6.1311924564236655 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP54_1_36a_18a, while relaxed is A2B_hR18_161_2b_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.