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_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_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 23:12:09 -728.305190 1.893780 BFGS: 1 23:12:09 -729.873773 1.002344 BFGS: 2 23:12:09 -730.435111 0.252154 BFGS: 3 23:12:09 -730.443762 0.257762 BFGS: 4 23:12:09 -730.475754 0.255214 BFGS: 5 23:12:09 -730.483474 0.236529 BFGS: 6 23:12:10 -730.487796 0.213267 BFGS: 7 23:12:10 -730.494083 0.180557 BFGS: 8 23:12:10 -730.504618 0.168404 BFGS: 9 23:12:10 -730.516879 0.184712 BFGS: 10 23:12:10 -730.529595 0.161391 BFGS: 11 23:12:10 -730.540789 0.108699 BFGS: 12 23:12:10 -730.550013 0.153084 BFGS: 13 23:12:10 -730.567049 0.216658 BFGS: 14 23:12:10 -730.586774 0.212554 BFGS: 15 23:12:10 -730.606715 0.139028 BFGS: 16 23:12:10 -730.616193 0.121227 BFGS: 17 23:12:10 -730.622587 0.129863 BFGS: 18 23:12:10 -730.630141 0.138028 BFGS: 19 23:12:10 -730.645275 0.194676 BFGS: 20 23:12:10 -730.676678 0.312598 BFGS: 21 23:12:10 -730.715227 0.388246 BFGS: 22 23:12:11 -730.749082 0.434718 BFGS: 23 23:12:11 -730.782091 0.463667 BFGS: 24 23:12:11 -730.814115 0.482221 BFGS: 25 23:12:11 -730.846996 0.493436 BFGS: 26 23:12:11 -730.879859 0.499154 BFGS: 27 23:12:11 -730.912414 0.500240 BFGS: 28 23:12:11 -730.944989 0.497404 BFGS: 29 23:12:11 -730.979329 0.491129 BFGS: 30 23:12:11 -731.014886 0.486773 BFGS: 31 23:12:11 -731.051935 0.481113 BFGS: 32 23:12:11 -731.084329 0.472908 BFGS: 33 23:12:12 -731.116101 0.461846 BFGS: 34 23:12:12 -731.146123 0.448805 BFGS: 35 23:12:12 -731.177018 0.432067 BFGS: 36 23:12:12 -731.205094 0.416399 BFGS: 37 23:12:12 -731.236529 0.391108 BFGS: 38 23:12:12 -731.261751 0.373705 BFGS: 39 23:12:12 -731.288852 0.347827 BFGS: 40 23:12:13 -731.314313 0.323082 BFGS: 41 23:12:13 -731.339505 0.294715 BFGS: 42 23:12:13 -731.364146 0.265111 BFGS: 43 23:12:14 -731.385272 0.233056 BFGS: 44 23:12:14 -731.404696 0.199182 BFGS: 45 23:12:14 -731.421828 0.205710 BFGS: 46 23:12:14 -731.436435 0.213615 BFGS: 47 23:12:15 -731.449295 0.220935 BFGS: 48 23:12:16 -731.461785 0.227524 BFGS: 49 23:12:16 -731.472565 0.233025 BFGS: 50 23:12:16 -731.481851 0.236966 BFGS: 51 23:12:17 -731.489222 0.236739 BFGS: 52 23:12:17 -731.501174 0.230717 BFGS: 53 23:12:18 -731.510671 0.217524 BFGS: 54 23:12:18 -731.513255 0.204670 BFGS: 55 23:12:18 -731.515988 0.194765 BFGS: 56 23:12:19 -731.519242 0.191812 BFGS: 57 23:12:19 -731.526471 0.184019 BFGS: 58 23:12:19 -731.537183 0.180383 BFGS: 59 23:12:19 -731.546288 0.171007 BFGS: 60 23:12:20 -731.554003 0.162254 BFGS: 61 23:12:20 -731.562022 0.147063 BFGS: 62 23:12:21 -731.566112 0.132529 BFGS: 63 23:12:21 -731.570072 0.116436 BFGS: 64 23:12:22 -731.572288 0.100466 BFGS: 65 23:12:23 -731.575416 0.092563 BFGS: 66 23:12:24 -731.577972 0.088578 BFGS: 67 23:12:24 -731.579962 0.105684 BFGS: 68 23:12:25 -731.582635 0.115731 BFGS: 69 23:12:26 -731.585323 0.110296 BFGS: 70 23:12:26 -731.588018 0.084949 BFGS: 71 23:12:27 -731.591112 0.063892 BFGS: 72 23:12:27 -731.593060 0.061343 BFGS: 73 23:12:27 -731.594651 0.052075 BFGS: 74 23:12:28 -731.595918 0.040219 BFGS: 75 23:12:28 -731.596797 0.031784 BFGS: 76 23:12:28 -731.597220 0.027680 BFGS: 77 23:12:29 -731.597595 0.026909 BFGS: 78 23:12:29 -731.597962 0.021537 BFGS: 79 23:12:29 -731.598236 0.016933 BFGS: 80 23:12:30 -731.598418 0.016159 BFGS: 81 23:12:31 -731.598516 0.013442 BFGS: 82 23:12:32 -731.598579 0.009829 BFGS: 83 23:12:32 -731.598619 0.007694 BFGS: 84 23:12:33 -731.598653 0.006102 BFGS: 85 23:12:33 -731.598677 0.005657 BFGS: 86 23:12:33 -731.598689 0.006136 BFGS: 87 23:12:34 -731.598706 0.005271 BFGS: 88 23:12:34 -731.598716 0.004059 BFGS: 89 23:12:35 -731.598734 0.004413 BFGS: 90 23:12:35 -731.598752 0.004013 BFGS: 91 23:12:35 -731.598779 0.003968 BFGS: 92 23:12:35 -731.598804 0.003869 BFGS: 93 23:12:36 -731.598808 0.003052 BFGS: 94 23:12:36 -731.598809 0.003313 BFGS: 95 23:12:37 -731.598808 0.002737 BFGS: 96 23:12:38 -731.598800 0.002242 BFGS: 97 23:12:38 -731.598806 0.001885 BFGS: 98 23:12:38 -731.598809 0.001287 BFGS: 99 23:12:38 -731.598816 0.001451 BFGS: 100 23:12:39 -731.598824 0.001310 BFGS: 101 23:12:39 -731.598824 0.001091 BFGS: 102 23:12:39 -731.598821 0.001043 BFGS: 103 23:12:40 -731.598817 0.001225 BFGS: 104 23:12:40 -731.598818 0.001197 BFGS: 105 23:12:40 -731.598814 0.001133 BFGS: 106 23:12:41 -731.598819 0.001117 BFGS: 107 23:12:41 -731.598826 0.000830 BFGS: 108 23:12:41 -731.598824 0.000831 BFGS: 109 23:12:42 -731.598826 0.000839 BFGS: 110 23:12:42 -731.598827 0.000835 BFGS: 111 23:12:43 -731.598825 0.000895 BFGS: 112 23:12:43 -731.598830 0.000847 BFGS: 113 23:12:43 -731.598837 0.000788 BFGS: 114 23:12:43 -731.598830 0.000794 BFGS: 115 23:12:44 -731.598832 0.000793 BFGS: 116 23:12:44 -731.598838 0.000794 BFGS: 117 23:12:45 -731.598841 0.000925 BFGS: 118 23:12:45 -731.598849 0.001290 BFGS: 119 23:12:45 -731.598857 0.001436 BFGS: 120 23:12:46 -731.598865 0.001198 BFGS: 121 23:12:46 -731.598870 0.001306 BFGS: 122 23:12:46 -731.598878 0.001203 BFGS: 123 23:12:46 -731.598881 0.000865 BFGS: 124 23:12:46 -731.598889 0.000968 BFGS: 125 23:12:47 -731.598899 0.000759 BFGS: 126 23:12:47 -731.598899 0.000679 BFGS: 127 23:12:47 -731.598905 0.000633 BFGS: 128 23:12:47 -731.598903 0.000421 BFGS: 129 23:12:48 -731.598899 0.000233 BFGS: 130 23:12:48 -731.598901 0.000180 BFGS: 131 23:12:49 -731.598900 0.000139 BFGS: 132 23:12:49 -731.598900 0.000133 BFGS: 133 23:12:49 -731.598904 0.000137 BFGS: 134 23:12:50 -731.598902 0.000104 BFGS: 135 23:12:50 -731.598902 0.000080 BFGS: 136 23:12:51 -731.598902 0.000065 BFGS: 137 23:12:51 -731.598901 0.000046 BFGS: 138 23:12:51 -731.598905 0.000045 BFGS: 139 23:12:52 -731.598903 0.000044 BFGS: 140 23:12:53 -731.598901 0.000043 BFGS: 141 23:12:54 -731.598904 0.000043 BFGS: 142 23:12:54 -731.598900 0.000042 BFGS: 143 23:12:55 -731.598900 0.000040 BFGS: 144 23:12:55 -731.598903 0.000038 BFGS: 145 23:12:56 -731.598900 0.000037 BFGS: 146 23:12:56 -731.598900 0.000035 BFGS: 147 23:12:56 -731.598901 0.000032 BFGS: 148 23:12:57 -731.598897 0.000030 BFGS: 149 23:12:57 -731.598904 0.000028 BFGS: 150 23:12:57 -731.598904 0.000030 BFGS: 151 23:12:58 -731.598899 0.000032 BFGS: 152 23:12:59 -731.598903 0.000029 BFGS: 153 23:12:59 -731.598903 0.000031 BFGS: 154 23:13:00 -731.598901 0.000029 BFGS: 155 23:13:02 -731.598901 0.000024 BFGS: 156 23:13:04 -731.598902 0.000031 BFGS: 157 23:13:05 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9840 23:58:59 -731.598900 0.000000 BFGS: 9841 23:58:59 -731.598899 0.000000 BFGS: 9842 23:58:59 -731.598900 0.000000 BFGS: 9843 23:58:59 -731.598900 0.000000 BFGS: 9844 23:58:59 -731.598898 0.000000 BFGS: 9845 23:58:59 -731.598900 0.000000 BFGS: 9846 23:58:59 -731.598900 0.000000 BFGS: 9847 23:58:59 -731.598900 0.000000 BFGS: 9848 23:58:59 -731.598899 0.000000 BFGS: 9849 23:58:59 -731.598900 0.000000 BFGS: 9850 23:59:00 -731.598899 0.000000 BFGS: 9851 23:59:00 -731.598900 0.000000 BFGS: 9852 23:59:00 -731.598899 0.000000 BFGS: 9853 23:59:00 -731.598900 0.000000 BFGS: 9854 23:59:00 -731.598900 0.000000 BFGS: 9855 23:59:00 -731.598900 0.000000 BFGS: 9856 23:59:00 -731.598899 0.000000 BFGS: 9857 23:59:00 -731.598899 0.000000 BFGS: 9858 23:59:00 -731.598899 0.000001 BFGS: 9859 23:59:00 -731.598900 0.000001 BFGS: 9860 23:59:00 -731.598900 0.000000 BFGS: 9861 23:59:00 -731.598900 0.000000 BFGS: 9862 23:59:00 -731.598898 0.000000 BFGS: 9863 23:59:00 -731.598900 0.000000 BFGS: 9864 23:59:00 -731.598900 0.000000 BFGS: 9865 23:59:00 -731.598900 0.000000 BFGS: 9866 23:59:00 -731.598899 0.000000 BFGS: 9867 23:59:00 -731.598900 0.000000 BFGS: 9868 23:59:00 -731.598900 0.000000 BFGS: 9869 23:59:00 -731.598900 0.000000 BFGS: 9870 23:59:00 -731.598899 0.000000 BFGS: 9871 23:59:00 -731.598901 0.000000 BFGS: 9872 23:59:00 -731.598899 0.000000 BFGS: 9873 23:59:00 -731.598900 0.000000 BFGS: 9874 23:59:00 -731.598899 0.000000 BFGS: 9875 23:59:00 -731.598900 0.000000 BFGS: 9876 23:59:00 -731.598900 0.000001 BFGS: 9877 23:59:00 -731.598899 0.000000 BFGS: 9878 23:59:00 -731.598900 0.000000 BFGS: 9879 23:59:00 -731.598900 0.000000 BFGS: 9880 23:59:00 -731.598899 0.000000 BFGS: 9881 23:59:00 -731.598900 0.000000 BFGS: 9882 23:59:00 -731.598900 0.000000 BFGS: 9883 23:59:00 -731.598899 0.000000 BFGS: 9884 23:59:00 -731.598900 0.000000 BFGS: 9885 23:59:00 -731.598900 0.000000 BFGS: 9886 23:59:00 -731.598899 0.000000 BFGS: 9887 23:59:00 -731.598900 0.000000 BFGS: 9888 23:59:00 -731.598899 0.000000 BFGS: 9889 23:59:00 -731.598900 0.000000 BFGS: 9890 23:59:00 -731.598900 0.000000 BFGS: 9891 23:59:00 -731.598899 0.000000 BFGS: 9892 23:59:00 -731.598900 0.000000 BFGS: 9893 23:59:00 -731.598901 0.000000 BFGS: 9894 23:59:00 -731.598899 0.000000 BFGS: 9895 23:59:00 -731.598909 0.000045 BFGS: 9896 23:59:00 -731.598901 0.000001 BFGS: 9897 23:59:00 -731.598901 0.000001 BFGS: 9898 23:59:00 -731.598900 0.000001 BFGS: 9899 23:59:00 -731.598900 0.000001 BFGS: 9900 23:59:01 -731.598901 0.000001 BFGS: 9901 23:59:01 -731.598899 0.000001 BFGS: 9902 23:59:01 -731.598900 0.000001 BFGS: 9903 23:59:01 -731.598899 0.000000 BFGS: 9904 23:59:01 -731.598900 0.000001 BFGS: 9905 23:59:01 -731.598899 0.000000 BFGS: 9906 23:59:01 -731.598899 0.000001 BFGS: 9907 23:59:01 -731.598899 0.000000 BFGS: 9908 23:59:01 -731.598899 0.000001 BFGS: 9909 23:59:01 -731.598900 0.000000 BFGS: 9910 23:59:01 -731.598900 0.000001 BFGS: 9911 23:59:01 -731.598900 0.000000 BFGS: 9912 23:59:01 -731.598899 0.000001 BFGS: 9913 23:59:01 -731.598900 0.000000 BFGS: 9914 23:59:01 -731.598899 0.000000 BFGS: 9915 23:59:01 -731.598900 0.000001 BFGS: 9916 23:59:01 -731.598899 0.000000 BFGS: 9917 23:59:01 -731.598900 0.000000 BFGS: 9918 23:59:01 -731.598899 0.000000 BFGS: 9919 23:59:01 -731.598900 0.000000 BFGS: 9920 23:59:01 -731.598899 0.000000 BFGS: 9921 23:59:01 -731.598900 0.000001 BFGS: 9922 23:59:01 -731.598899 0.000000 BFGS: 9923 23:59:01 -731.598900 0.000001 BFGS: 9924 23:59:01 -731.598899 0.000000 BFGS: 9925 23:59:01 -731.598900 0.000000 BFGS: 9926 23:59:01 -731.598899 0.000000 BFGS: 9927 23:59:01 -731.598900 0.000001 BFGS: 9928 23:59:01 -731.598899 0.000000 BFGS: 9929 23:59:01 -731.598899 0.000000 BFGS: 9930 23:59:01 -731.598899 0.000000 BFGS: 9931 23:59:01 -731.598900 0.000001 BFGS: 9932 23:59:01 -731.598899 0.000000 BFGS: 9933 23:59:01 -731.598899 0.000000 BFGS: 9934 23:59:01 -731.598899 0.000000 BFGS: 9935 23:59:01 -731.598900 0.000001 BFGS: 9936 23:59:01 -731.598899 0.000000 BFGS: 9937 23:59:01 -731.598900 0.000000 BFGS: 9938 23:59:01 -731.598899 0.000000 BFGS: 9939 23:59:01 -731.598899 0.000000 BFGS: 9940 23:59:01 -731.598899 0.000000 BFGS: 9941 23:59:01 -731.598900 0.000001 BFGS: 9942 23:59:01 -731.598900 0.000000 BFGS: 9943 23:59:01 -731.598900 0.000001 BFGS: 9944 23:59:01 -731.598898 0.000001 BFGS: 9945 23:59:01 -731.598899 0.000000 BFGS: 9946 23:59:01 -731.598900 0.000000 BFGS: 9947 23:59:01 -731.598899 0.000001 BFGS: 9948 23:59:01 -731.598900 0.000000 BFGS: 9949 23:59:01 -731.598899 0.000000 BFGS: 9950 23:59:01 -731.598900 0.000000 BFGS: 9951 23:59:01 -731.598899 0.000000 BFGS: 9952 23:59:01 -731.598900 0.000000 BFGS: 9953 23:59:01 -731.598899 0.000000 BFGS: 9954 23:59:01 -731.598899 0.000000 BFGS: 9955 23:59:02 -731.598900 0.000001 BFGS: 9956 23:59:02 -731.598900 0.000000 BFGS: 9957 23:59:02 -731.598899 0.000000 BFGS: 9958 23:59:02 -731.598899 0.000000 BFGS: 9959 23:59:02 -731.598899 0.000000 BFGS: 9960 23:59:02 -731.598900 0.000000 BFGS: 9961 23:59:02 -731.598898 0.000000 BFGS: 9962 23:59:02 -731.598900 0.000001 BFGS: 9963 23:59:02 -731.598899 0.000000 BFGS: 9964 23:59:02 -731.598899 0.000000 BFGS: 9965 23:59:02 -731.598899 0.000000 BFGS: 9966 23:59:02 -731.598900 0.000000 BFGS: 9967 23:59:02 -731.598900 0.000001 BFGS: 9968 23:59:02 -731.598899 0.000001 BFGS: 9969 23:59:02 -731.598899 0.000001 BFGS: 9970 23:59:02 -731.598900 0.000000 BFGS: 9971 23:59:02 -731.598899 0.000000 BFGS: 9972 23:59:02 -731.598899 0.000000 BFGS: 9973 23:59:02 -731.598900 0.000001 BFGS: 9974 23:59:02 -731.598899 0.000000 BFGS: 9975 23:59:02 -731.598899 0.000000 BFGS: 9976 23:59:02 -731.598899 0.000000 BFGS: 9977 23:59:02 -731.598899 0.000000 BFGS: 9978 23:59:02 -731.598899 0.000001 BFGS: 9979 23:59:02 -731.598899 0.000000 BFGS: 9980 23:59:02 -731.598900 0.000000 BFGS: 9981 23:59:02 -731.598899 0.000000 BFGS: 9982 23:59:02 -731.598899 0.000000 BFGS: 9983 23:59:02 -731.598899 0.000000 BFGS: 9984 23:59:02 -731.598900 0.000001 BFGS: 9985 23:59:02 -731.598899 0.000000 BFGS: 9986 23:59:02 -731.598899 0.000000 BFGS: 9987 23:59:02 -731.598899 0.000000 BFGS: 9988 23:59:02 -731.598900 0.000000 BFGS: 9989 23:59:02 -731.598898 0.000000 BFGS: 9990 23:59:02 -731.598900 0.000001 BFGS: 9991 23:59:02 -731.598900 0.000000 BFGS: 9992 23:59:02 -731.598899 0.000000 BFGS: 9993 23:59:02 -731.598899 0.000000 BFGS: 9994 23:59:02 -731.598898 0.000000 BFGS: 9995 23:59:02 -731.598900 0.000000 BFGS: 9996 23:59:02 -731.598900 0.000000 BFGS: 9997 23:59:02 -731.598899 0.000000 BFGS: 9998 23:59:02 -731.598900 0.000000 BFGS: 9999 23:59:02 -731.598899 0.000000 BFGS: 10000 23:59:02 -731.598900 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.945126345744877e-07 eV/Angstrom Maximum stress component: 4.304362953128782e-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 = [[1.87170122e-01 1.71279696e-01 3.33784592e-01] [5.20503415e-01 9.30509913e-01 5.00451281e-01] [1.87170077e-01 5.97176582e-01 8.33784610e-01] [8.61797643e-01 8.29985445e-01 1.67117993e-01] [5.28464313e-01 4.96652115e-01 5.00451325e-01] [1.95130976e-01 1.63318782e-01 8.33784660e-01] [2.87694499e-01 8.37946308e-01 1.67117926e-01] [9.54361172e-01 5.04612975e-01 5.00451263e-01] [6.21027833e-01 1.71279645e-01 8.33784590e-01] [5.32981784e-01 4.99996820e-01 7.36965489e-01] [8.53836788e-01 8.37946368e-01 6.67117924e-01] [5.20503452e-01 5.04613032e-01 4.51256439e-04] [1.95130944e-01 5.97176544e-01 3.33784590e-01] [8.61797608e-01 2.63843212e-01 6.67117923e-01] [5.28464271e-01 9.30509878e-01 4.51256039e-04] [6.21027839e-01 1.63318764e-01 3.33784604e-01] [2.87694508e-01 8.29985438e-01 6.67117936e-01] [9.54361171e-01 4.96652100e-01 4.51271664e-04] [5.32981773e-01 9.22647644e-01 2.36965427e-01] [8.53836746e-01 2.63843245e-01 1.67117943e-01] [8.66315120e-01 8.33330146e-01 4.03632157e-01] [1.99648450e-01 1.66663483e-01 7.02988258e-02] [2.79832354e-01 8.42463833e-01 4.03632090e-01] [9.46499017e-01 5.09130503e-01 7.36965424e-01] [6.13165683e-01 1.75797167e-01 7.02987528e-02] [8.57181447e-01 2.55981022e-01 4.03632110e-01] [5.23848115e-01 9.22647692e-01 7.36965449e-01] [1.90514779e-01 5.89314355e-01 7.02987760e-02] [8.57181441e-01 8.42463831e-01 9.03632090e-01] [5.23848113e-01 5.09130493e-01 2.36965424e-01] [6.13165701e-01 1.66663486e-01 5.70298763e-01] [2.79832367e-01 8.33330151e-01 9.03632095e-01] [9.46499040e-01 4.99996813e-01 2.36965430e-01] [1.99648442e-01 5.89314317e-01 5.70298761e-01] [8.66315104e-01 2.55980985e-01 9.03632094e-01] [1.90514782e-01 1.75797161e-01 5.70298760e-01] [2.99450709e-01 2.33162520e-02 4.52688790e-01] [9.66117372e-01 6.89982922e-01 7.86022121e-01] [6.32784040e-01 3.56649587e-01 1.19355453e-01] [6.56710659e-01 2.75599414e-01 4.52688816e-01] [3.23377326e-01 9.42266081e-01 7.86022152e-01] [9.90043994e-01 6.08932744e-01 1.19355484e-01] [4.71675086e-02 6.32859351e-01 4.52688816e-01] [7.13834170e-01 2.99526024e-01 7.86022148e-01] [3.80500837e-01 9.66192685e-01 1.19355482e-01] [3.23377305e-01 6.89982899e-01 2.86022172e-01] [6.56710628e-01 2.33162342e-02 9.52688833e-01] [9.90043973e-01 3.56649565e-01 6.19355507e-01] [7.13834162e-01 9.42266011e-01 2.86022255e-01] [4.71674947e-02 2.75599348e-01 9.52688923e-01] [3.80500829e-01 6.08932686e-01 6.19355585e-01] [9.66117372e-01 2.99526071e-01 2.86022204e-01] [2.99450701e-01 6.32859408e-01 9.52688871e-01] [6.32784035e-01 9.66192746e-01 6.19355542e-01]] cellpar = Cell([[8.096308340966505, 0.001039541355885489, -0.0044753465169543845], [4.047254317920849, 7.012130319379884, -0.0020441622805688494], [0.005789627069432756, -0.0002901473204114475, 10.474148087107544]]) forces = [[ 7.46700302e-08 -8.41246852e-08 -5.57513680e-08] [-1.78591624e-10 -4.54079768e-08 4.53151726e-10] [ 6.73827590e-08 -1.27689376e-07 -1.09988873e-08] [-5.94979320e-08 -6.02194548e-08 -6.65156602e-08] [-8.91375760e-08 7.08928910e-08 -2.32916482e-08] [ 3.37368378e-08 1.01523774e-07 3.49749791e-08] [ 9.29790005e-08 1.20407486e-08 -1.41200678e-08] [-2.60115404e-08 -5.73215069e-08 -1.30667981e-07] [-1.20051740e-07 -1.02353211e-07 1.77233711e-09] [-9.83964950e-08 8.28322201e-08 6.34218781e-08] [ 1.16469069e-07 2.22508378e-08 1.23641895e-07] [ 1.87063293e-07 9.39417701e-09 1.88495012e-07] [ 9.98817923e-08 -5.23036231e-08 -1.66204643e-08] [-8.08895048e-09 3.50424862e-08 1.15986131e-07] [ 1.62354263e-08 -7.46658384e-08 -8.66214844e-09] [-4.86794936e-08 1.52371191e-08 2.74561134e-08] [ 2.36940482e-08 -4.72031939e-08 -2.37740776e-08] [-6.03626439e-08 -9.38730188e-08 1.41765251e-09] [-2.57834173e-08 3.67490772e-08 8.18723591e-08] [-1.30537740e-07 6.02733670e-08 7.40018989e-09] [ 3.56143357e-08 8.04028166e-08 1.03682406e-07] [ 1.86868022e-08 -1.17483618e-07 2.90738283e-08] [ 8.49989087e-08 -6.98363547e-10 -5.83262698e-08] [-9.16828472e-10 -4.08748967e-08 9.65888609e-08] [ 7.75361514e-08 4.37849569e-09 -2.37832198e-08] [ 6.40708220e-08 -2.82430238e-08 -8.09219794e-08] [-1.61398582e-07 -8.17794957e-09 -3.28486921e-10] [ 9.09875933e-09 3.52180761e-08 2.99905656e-08] [-2.65060402e-08 2.55914783e-08 3.22074992e-08] [ 5.79773212e-08 2.85650816e-08 -5.38916417e-08] [ 8.73217169e-08 4.51663927e-08 -1.61995918e-07] [ 2.15495100e-07 3.43992900e-08 -7.82005688e-08] [ 5.15897517e-08 -4.24658710e-08 -4.27063335e-08] [ 1.39776060e-07 1.04092421e-07 4.14717353e-08] [ 3.69792342e-08 3.87325584e-08 7.60890676e-08] [-6.68045319e-08 5.00332587e-08 1.05940047e-07] [ 7.69036038e-08 6.49065441e-09 9.24499254e-09] [ 2.47603418e-07 3.09119544e-07 -1.03768375e-07] [-1.16039356e-07 -1.32832399e-07 5.05959306e-08] [-1.67446999e-07 -2.00224155e-07 2.63345833e-07] [-3.94512635e-07 -1.64613827e-07 -7.93905343e-08] [ 1.26436250e-07 6.45202431e-08 1.40481312e-07] [-1.78185166e-07 1.34071258e-07 -1.66046063e-07] [ 2.18763979e-08 -1.85723062e-07 -3.68636175e-07] [-1.08109954e-07 1.79106125e-07 6.88497866e-08] [-4.58162412e-08 -1.52966384e-08 3.90841319e-08] [ 2.74270526e-07 5.14223985e-08 3.29862052e-08] [-1.40249287e-07 -3.98300389e-08 -8.22955845e-08] [ 3.03176098e-08 -6.22273806e-09 -1.09492646e-07] [-1.14993241e-07 7.79782960e-08 -2.09101644e-07] [-1.63291208e-07 8.28260140e-08 1.14298500e-07] [-1.62060011e-08 2.70855738e-08 8.94765590e-08] [-1.35896788e-07 2.65301219e-08 -2.62034891e-08] [ 1.34433950e-07 -1.24118310e-07 2.51922376e-08]] stress = [ 4.30436295e-09 2.36844644e-09 -5.01287285e-10 -4.28591244e-10 -2.13117770e-09 -2.18458098e-10] energy per atom = -13.54812777805386 =============================================== 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.