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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 15:17:31 -334.146827 0.9249 BFGS: 1 15:17:31 -334.551032 0.7720 BFGS: 2 15:17:32 -335.283276 1.0382 BFGS: 3 15:17:32 -335.465537 1.5983 BFGS: 4 15:17:32 -334.583716 11.8449 BFGS: 5 15:17:32 -335.553745 6.8455 BFGS: 6 15:17:33 -335.612900 2.5441 BFGS: 7 15:17:33 -335.718210 4.3645 BFGS: 8 15:17:33 -335.780709 9.1992 BFGS: 9 15:17:33 -335.738570 5.9238 BFGS: 10 15:17:33 -335.771919 2.4157 BFGS: 11 15:17:33 -335.923226 2.1556 BFGS: 12 15:17:33 -335.202812 12.7835 BFGS: 13 15:17:33 -336.097495 2.1381 BFGS: 14 15:17:33 -336.013195 11.4769 BFGS: 15 15:17:34 -335.889811 10.8380 BFGS: 16 15:17:34 -335.627077 13.2743 BFGS: 17 15:17:34 -336.131713 2.4668 BFGS: 18 15:17:34 -336.148925 4.8840 BFGS: 19 15:17:34 -336.141381 3.2188 BFGS: 20 15:17:34 -336.166097 9.1514 BFGS: 21 15:17:34 -334.882357 15.6270 BFGS: 22 15:17:34 -336.288236 2.4911 BFGS: 23 15:17:35 -336.384020 4.8485 BFGS: 24 15:17:35 -335.788576 21.9275 BFGS: 25 15:17:35 -336.326473 7.0018 BFGS: 26 15:17:35 -335.840781 12.1571 BFGS: 27 15:17:35 -336.349661 2.6941 BFGS: 28 15:17:35 -336.337838 7.1901 BFGS: 29 15:17:35 -336.443102 2.4130 BFGS: 30 15:17:35 -336.409259 9.0743 BFGS: 31 15:17:35 -336.528141 2.1674 BFGS: 32 15:17:36 -336.440246 8.8951 BFGS: 33 15:17:36 -336.595567 2.3784 BFGS: 34 15:17:36 -336.560997 5.0461 BFGS: 35 15:17:36 -336.644171 2.0090 BFGS: 36 15:17:36 -336.598722 5.0410 BFGS: 37 15:17:36 -336.664381 0.8371 BFGS: 38 15:17:36 -336.670374 0.5953 BFGS: 39 15:17:36 -336.679963 1.7040 BFGS: 40 15:17:36 -336.690444 1.6796 BFGS: 41 15:17:36 -336.707620 0.5246 BFGS: 42 15:17:37 -336.718420 0.4954 BFGS: 43 15:17:37 -336.750466 2.0405 BFGS: 44 15:17:37 -336.784801 2.7513 BFGS: 45 15:17:37 -336.810983 2.7961 BFGS: 46 15:17:37 -336.848991 2.6334 BFGS: 47 15:17:38 -336.892709 1.3715 BFGS: 48 15:17:38 -336.930424 2.6823 BFGS: 49 15:17:38 -336.961023 1.7476 BFGS: 50 15:17:39 -337.017934 0.6520 BFGS: 51 15:17:39 -337.047732 0.7913 BFGS: 52 15:17:39 -337.087453 1.2267 BFGS: 53 15:17:39 -337.121318 1.3336 BFGS: 54 15:17:40 -337.157339 1.1545 BFGS: 55 15:17:40 -337.189590 0.8750 BFGS: 56 15:17:40 -337.225031 1.5517 BFGS: 57 15:17:41 -337.275570 1.8704 BFGS: 58 15:17:41 -337.290550 1.8359 BFGS: 59 15:17:41 -337.320489 2.3687 BFGS: 60 15:17:41 -337.256662 4.0755 BFGS: 61 15:17:42 -337.354428 1.8940 BFGS: 62 15:17:42 -337.268425 6.8079 BFGS: 63 15:17:42 -337.373789 2.7364 BFGS: 64 15:17:42 -337.251403 3.6837 BFGS: 65 15:17:43 -337.395437 2.8482 BFGS: 66 15:17:43 -337.163624 10.9205 BFGS: 67 15:17:43 -337.388656 2.2954 BFGS: 68 15:17:43 -337.404391 2.2201 BFGS: 69 15:17:44 -337.430745 2.2373 BFGS: 70 15:17:44 -337.442046 2.7220 BFGS: 71 15:17:44 -337.487054 1.6152 BFGS: 72 15:17:44 -337.477504 4.5131 BFGS: 73 15:17:45 -337.501953 1.2903 BFGS: 74 15:17:45 -337.493666 4.6129 BFGS: 75 15:17:45 -337.513704 0.8761 BFGS: 76 15:17:45 -337.519400 0.9271 BFGS: 77 15:17:45 -337.529162 0.5220 BFGS: 78 15:17:45 -337.543188 0.9081 BFGS: 79 15:17:45 -337.557243 1.3327 BFGS: 80 15:17:45 -337.569948 0.9313 BFGS: 81 15:17:46 -337.581062 0.8148 BFGS: 82 15:17:46 -337.591743 0.3229 BFGS: 83 15:17:46 -337.600911 0.4019 BFGS: 84 15:17:46 -337.611643 0.5118 BFGS: 85 15:17:46 -337.622188 0.8310 BFGS: 86 15:17:46 -337.634811 1.2378 BFGS: 87 15:17:47 -337.536444 16.0240 BFGS: 88 15:17:47 -337.644267 1.3521 BFGS: 89 15:17:47 -337.649997 1.0971 BFGS: 90 15:17:47 -337.660649 1.8832 BFGS: 91 15:17:48 -337.666906 0.5118 BFGS: 92 15:17:48 -337.671661 0.3027 BFGS: 93 15:17:48 -337.679830 0.8855 BFGS: 94 15:17:48 -337.688409 1.2875 BFGS: 95 15:17:49 -337.698761 2.2029 BFGS: 96 15:17:49 -337.178778 29.3504 BFGS: 97 15:17:49 -337.706664 1.8116 BFGS: 98 15:17:49 -337.712699 1.7214 BFGS: 99 15:17:50 -337.434700 24.1589 BFGS: 100 15:17:50 -337.720863 1.4527 BFGS: 101 15:17:50 -337.724967 0.7955 BFGS: 102 15:17:50 -337.727077 1.9120 BFGS: 103 15:17:51 -337.730035 0.8330 BFGS: 104 15:17:51 -337.732763 0.3713 BFGS: 105 15:17:51 -337.737456 0.3888 BFGS: 106 15:17:51 -337.739141 0.4393 BFGS: 107 15:17:51 -337.741054 0.2581 BFGS: 108 15:17:52 -337.742312 0.2202 BFGS: 109 15:17:52 -337.745015 0.2957 BFGS: 110 15:17:52 -337.747272 0.1826 BFGS: 111 15:17:52 -337.749838 0.2152 BFGS: 112 15:17:53 -337.752167 0.2238 BFGS: 113 15:17:53 -337.754475 0.2818 BFGS: 114 15:17:53 -337.755613 0.1483 BFGS: 115 15:17:54 -337.756559 0.1698 BFGS: 116 15:17:54 -337.757230 0.2540 BFGS: 117 15:17:54 -337.757661 0.2405 BFGS: 118 15:17:54 -337.758101 0.0787 BFGS: 119 15:17:54 -337.758809 0.1047 BFGS: 120 15:17:55 -337.759441 0.1939 BFGS: 121 15:17:55 -337.759992 0.1626 BFGS: 122 15:17:55 -337.760289 0.0747 BFGS: 123 15:17:55 -337.760395 0.0517 BFGS: 124 15:17:55 -337.760251 0.0854 BFGS: 125 15:17:56 -337.760069 0.0764 BFGS: 126 15:17:56 -337.759868 0.0564 BFGS: 127 15:17:56 -337.759888 0.0473 BFGS: 128 15:17:56 -337.759849 0.0554 BFGS: 129 15:17:56 -337.759828 0.0624 BFGS: 130 15:17:57 -337.759791 0.0532 BFGS: 131 15:17:57 -337.759712 0.0520 BFGS: 132 15:17:57 -337.759507 0.0649 BFGS: 133 15:17:57 -337.759475 0.0591 BFGS: 134 15:17:57 -337.759401 0.0525 BFGS: 135 15:17:57 -337.759423 0.0467 BFGS: 136 15:17:58 -337.759402 0.0475 BFGS: 137 15:17:58 -337.759318 0.0473 BFGS: 138 15:17:58 -337.759272 0.0460 BFGS: 139 15:17:58 -337.759158 0.0421 BFGS: 140 15:17:59 -337.759166 0.0414 BFGS: 141 15:17:59 -337.759041 0.0428 BFGS: 142 15:17:59 -337.759203 0.0392 BFGS: 143 15:17:59 -337.759226 0.0333 BFGS: 144 15:18:00 -337.759346 0.0340 BFGS: 145 15:18:00 -337.759349 0.0384 BFGS: 146 15:18:00 -337.759381 0.0410 BFGS: 147 15:18:00 -337.759394 0.0410 BFGS: 148 15:18:00 -337.759400 0.0382 BFGS: 149 15:18:01 -337.759407 0.0339 BFGS: 150 15:18:01 -337.759422 0.0326 BFGS: 151 15:18:01 -337.759488 0.0321 BFGS: 152 15:18:01 -337.759512 0.0301 BFGS: 153 15:18:01 -337.759577 0.0291 BFGS: 154 15:18:01 -337.759514 0.0275 BFGS: 155 15:18:02 -337.759616 0.0286 BFGS: 156 15:18:02 -337.759617 0.0291 BFGS: 157 15:18:02 -337.759569 0.0290 BFGS: 158 15:18:02 -337.759557 0.0288 BFGS: 159 15:18:02 -337.759572 0.0285 BFGS: 160 15:18:02 -337.759547 0.0287 BFGS: 161 15:18:02 -337.759523 0.0292 BFGS: 162 15:18:02 -337.759506 0.0296 BFGS: 163 15:18:02 -337.759492 0.0296 BFGS: 164 15:18:03 -337.759476 0.0292 BFGS: 165 15:18:03 -337.759447 0.0281 BFGS: 166 15:18:03 -337.759404 0.0272 BFGS: 167 15:18:03 -337.759355 0.0261 BFGS: 168 15:18:03 -337.759315 0.0258 BFGS: 169 15:18:03 -337.759289 0.0261 BFGS: 170 15:18:03 -337.759281 0.0268 BFGS: 171 15:18:03 -337.759288 0.0275 BFGS: 172 15:18:03 -337.759302 0.0281 BFGS: 173 15:18:03 -337.759313 0.0285 BFGS: 174 15:18:03 -337.759314 0.0287 BFGS: 175 15:18:03 -337.759304 0.0288 BFGS: 176 15:18:04 -337.759286 0.0288 BFGS: 177 15:18:04 -337.759271 0.0286 BFGS: 178 15:18:04 -337.759266 0.0282 BFGS: 179 15:18:04 -337.759277 0.0277 BFGS: 180 15:18:04 -337.759303 0.0270 BFGS: 181 15:18:04 -337.759341 0.0263 BFGS: 182 15:18:04 -337.759384 0.0259 BFGS: 183 15:18:04 -337.759421 0.0268 BFGS: 184 15:18:04 -337.759438 0.0269 BFGS: 185 15:18:04 -337.759426 0.0262 BFGS: 186 15:18:04 -337.759387 0.0268 BFGS: 187 15:18:05 -337.759303 0.0269 BFGS: 188 15:18:05 -337.759313 0.0308 BFGS: 189 15:18:05 -337.759284 0.0286 BFGS: 190 15:18:05 -337.759384 0.0215 BFGS: 191 15:18:05 -337.759477 0.0233 BFGS: 192 15:18:05 -337.759570 0.0288 BFGS: 193 15:18:05 -337.759582 0.0310 BFGS: 194 15:18:05 -337.759531 0.0283 BFGS: 195 15:18:05 -337.759428 0.0213 BFGS: 196 15:18:06 -337.759395 0.0245 BFGS: 197 15:18:06 -337.759336 0.0278 BFGS: 198 15:18:06 -337.759363 0.0244 BFGS: 199 15:18:06 -337.759382 0.0188 BFGS: 200 15:18:06 -337.759452 0.0175 BFGS: 201 15:18:06 -337.759431 0.0172 BFGS: 202 15:18:06 -337.759460 0.0194 BFGS: 203 15:18:06 -337.759345 0.0184 BFGS: 204 15:18:06 -337.759357 0.0189 BFGS: 205 15:18:06 -337.759324 0.0189 BFGS: 206 15:18:06 -337.759343 0.0209 BFGS: 207 15:18:07 -337.759339 0.0217 BFGS: 208 15:18:07 -337.759315 0.0172 BFGS: 209 15:18:07 -337.759335 0.0138 BFGS: 210 15:18:07 -337.759299 0.0143 BFGS: 211 15:18:07 -337.759286 0.0167 BFGS: 212 15:18:07 -337.759192 0.0214 BFGS: 213 15:18:07 -337.759110 0.0228 BFGS: 214 15:18:07 -337.759019 0.0177 BFGS: 215 15:18:07 -337.759016 0.0150 BFGS: 216 15:18:08 -337.759099 0.0192 BFGS: 217 15:18:08 -337.759139 0.0191 BFGS: 218 15:18:08 -337.759194 0.0164 BFGS: 219 15:18:08 -337.759187 0.0134 BFGS: 220 15:18:08 -337.759175 0.0138 BFGS: 221 15:18:08 -337.759107 0.0168 BFGS: 222 15:18:08 -337.759071 0.0153 BFGS: 223 15:18:08 -337.759055 0.0106 BFGS: 224 15:18:08 -337.759065 0.0096 BFGS: 225 15:18:08 -337.759092 0.0103 BFGS: 226 15:18:09 -337.759122 0.0117 BFGS: 227 15:18:09 -337.759142 0.0098 BFGS: 228 15:18:09 -337.759127 0.0065 BFGS: 229 15:18:09 -337.759126 0.0056 BFGS: 230 15:18:09 -337.759135 0.0053 BFGS: 231 15:18:09 -337.759153 0.0054 BFGS: 232 15:18:09 -337.759168 0.0031 BFGS: 233 15:18:09 -337.759184 0.0031 BFGS: 234 15:18:09 -337.759208 0.0059 BFGS: 235 15:18:09 -337.759212 0.0028 BFGS: 236 15:18:10 -337.759216 0.0028 BFGS: 237 15:18:10 -337.759220 0.0029 BFGS: 238 15:18:10 -337.759226 0.0030 BFGS: 239 15:18:10 -337.759235 0.0029 BFGS: 240 15:18:10 -337.759247 0.0028 BFGS: 241 15:18:10 -337.759257 0.0029 BFGS: 242 15:18:10 -337.759256 0.0026 BFGS: 243 15:18:10 -337.759256 0.0038 BFGS: 244 15:18:10 -337.759251 0.0023 BFGS: 245 15:18:10 -337.759249 0.0022 BFGS: 246 15:18:10 -337.759247 0.0020 BFGS: 247 15:18:11 -337.759249 0.0019 BFGS: 248 15:18:11 -337.759255 0.0018 BFGS: 249 15:18:11 -337.759258 0.0018 BFGS: 250 15:18:11 -337.759261 0.0018 BFGS: 251 15:18:11 -337.759260 0.0017 BFGS: 252 15:18:11 -337.759258 0.0018 BFGS: 253 15:18:11 -337.759257 0.0017 BFGS: 254 15:18:11 -337.759257 0.0017 BFGS: 255 15:18:11 -337.759260 0.0018 BFGS: 256 15:18:11 -337.759263 0.0016 BFGS: 257 15:18:11 -337.759272 0.0035 BFGS: 258 15:18:11 -337.759272 0.0028 BFGS: 259 15:18:12 -337.759272 0.0015 BFGS: 260 15:18:12 -337.759272 0.0015 BFGS: 261 15:18:12 -337.759271 0.0015 BFGS: 262 15:18:12 -337.759273 0.0015 BFGS: 263 15:18:12 -337.759278 0.0015 BFGS: 264 15:18:12 -337.759285 0.0015 BFGS: 265 15:18:12 -337.759295 0.0015 BFGS: 266 15:18:12 -337.759303 0.0013 BFGS: 267 15:18:13 -337.759308 0.0013 BFGS: 268 15:18:13 -337.759310 0.0014 BFGS: 269 15:18:13 -337.759312 0.0014 BFGS: 270 15:18:13 -337.759313 0.0014 BFGS: 271 15:18:13 -337.759315 0.0012 BFGS: 272 15:18:13 -337.759316 0.0023 BFGS: 273 15:18:13 -337.759315 0.0010 BFGS: 274 15:18:13 -337.759315 0.0010 BFGS: 275 15:18:13 -337.759315 0.0025 BFGS: 276 15:18:14 -337.759315 0.0010 BFGS: 277 15:18:14 -337.759314 0.0010 BFGS: 278 15:18:14 -337.759314 0.0010 BFGS: 279 15:18:14 -337.759314 0.0010 BFGS: 280 15:18:14 -337.759314 0.0009 BFGS: 281 15:18:14 -337.759315 0.0010 BFGS: 282 15:18:14 -337.759315 0.0010 BFGS: 283 15:18:14 -337.759315 0.0010 BFGS: 284 15:18:14 -337.759315 0.0015 BFGS: 285 15:18:14 -337.759314 0.0014 BFGS: 286 15:18:14 -337.759313 0.0009 BFGS: 287 15:18:14 -337.759313 0.0009 BFGS: 288 15:18:15 -337.759314 0.0009 BFGS: 289 15:18:15 -337.759315 0.0009 BFGS: 290 15:18:15 -337.759317 0.0013 BFGS: 291 15:18:15 -337.759319 0.0010 BFGS: 292 15:18:15 -337.759321 0.0010 BFGS: 293 15:18:15 -337.759323 0.0011 BFGS: 294 15:18:15 -337.759326 0.0016 BFGS: 295 15:18:15 -337.759328 0.0017 BFGS: 296 15:18:15 -337.759332 0.0015 BFGS: 297 15:18:15 -337.759335 0.0011 BFGS: 298 15:18:15 -337.759339 0.0015 BFGS: 299 15:18:16 -337.759344 0.0017 BFGS: 300 15:18:16 -337.759349 0.0018 BFGS: 301 15:18:16 -337.759352 0.0012 BFGS: 302 15:18:16 -337.759355 0.0015 BFGS: 303 15:18:16 -337.759358 0.0015 BFGS: 304 15:18:16 -337.759361 0.0010 BFGS: 305 15:18:16 -337.759364 0.0008 BFGS: 306 15:18:16 -337.759367 0.0008 BFGS: 307 15:18:16 -337.759370 0.0009 BFGS: 308 15:18:16 -337.759371 0.0007 BFGS: 309 15:18:16 -337.759371 0.0006 BFGS: 310 15:18:16 -337.759371 0.0006 BFGS: 311 15:18:17 -337.759371 0.0006 BFGS: 312 15:18:17 -337.759370 0.0006 BFGS: 313 15:18:17 -337.759370 0.0006 BFGS: 314 15:18:17 -337.759370 0.0010 BFGS: 315 15:18:17 -337.759371 0.0006 BFGS: 316 15:18:17 -337.759371 0.0002 BFGS: 317 15:18:17 -337.759371 0.0003 BFGS: 318 15:18:17 -337.759371 0.0003 BFGS: 319 15:18:17 -337.759371 0.0001 BFGS: 320 15:18:17 -337.759371 0.0000 BFGS: 321 15:18:17 -337.759371 0.0001 BFGS: 322 15:18:17 -337.759371 0.0006 BFGS: 323 15:18:18 -337.759371 0.0002 BFGS: 324 15:18:18 -337.759371 0.0001 BFGS: 325 15:18:18 -337.759371 0.0000 BFGS: 326 15:18:18 -337.759371 0.0001 BFGS: 327 15:18:18 -337.759371 0.0000 BFGS: 328 15:18:18 -337.759371 0.0000 BFGS: 329 15:18:18 -337.759371 0.0000 BFGS: 330 15:18:18 -337.759371 0.0000 BFGS: 331 15:18:18 -337.759371 0.0000 BFGS: 332 15:18:18 -337.759371 0.0000 BFGS: 333 15:18:18 -337.759371 0.0000 BFGS: 334 15:18:18 -337.759371 0.0000 BFGS: 335 15:18:19 -337.759371 0.0000 BFGS: 336 15:18:19 -337.759371 0.0000 BFGS: 337 15:18:19 -337.759371 0.0000 BFGS: 338 15:18:19 -337.759371 0.0000 BFGS: 339 15:18:19 -337.759371 0.0000 BFGS: 340 15:18:19 -337.759371 0.0000 BFGS: 341 15:18:19 -337.759371 0.0000 BFGS: 342 15:18:19 -337.759371 0.0000 BFGS: 343 15:18:19 -337.759371 0.0000 BFGS: 344 15:18:19 -337.759371 0.0000 BFGS: 345 15:18:19 -337.759371 0.0000 BFGS: 346 15:18:20 -337.759371 0.0000 BFGS: 347 15:18:20 -337.759371 0.0000 BFGS: 348 15:18:20 -337.759371 0.0000 BFGS: 349 15:18:20 -337.759371 0.0000 BFGS: 350 15:18:20 -337.759371 0.0000 BFGS: 351 15:18:20 -337.759371 0.0000 BFGS: 352 15:18:21 -337.759371 0.0000 BFGS: 353 15:18:21 -337.759371 0.0000 BFGS: 354 15:18:21 -337.759371 0.0000 BFGS: 355 15:18:21 -337.759371 0.0000 BFGS: 356 15:18:21 -337.759371 0.0000 BFGS: 357 15:18:22 -337.759371 0.0000 BFGS: 358 15:18:22 -337.759371 0.0000 BFGS: 359 15:18:22 -337.759371 0.0000 BFGS: 360 15:18:22 -337.759371 0.0000 BFGS: 361 15:18:23 -337.759371 0.0000 BFGS: 362 15:18:23 -337.759371 0.0000 BFGS: 363 15:18:23 -337.759371 0.0000 BFGS: 364 15:18:23 -337.759371 0.0000 BFGS: 365 15:18:24 -337.759371 0.0000 BFGS: 366 15:18:24 -337.759371 0.0000 BFGS: 367 15:18:24 -337.759371 0.0000 BFGS: 368 15:18:25 -337.759371 0.0000 BFGS: 369 15:18:25 -337.759371 0.0000 BFGS: 370 15:18:25 -337.759371 0.0000 BFGS: 371 15:18:25 -337.759371 0.0000 BFGS: 372 15:18:26 -337.759371 0.0000 BFGS: 373 15:18:26 -337.759371 0.0000 BFGS: 374 15:18:26 -337.759371 0.0000 BFGS: 375 15:18:26 -337.759371 0.0000 BFGS: 376 15:18:27 -337.759371 0.0000 BFGS: 377 15:18:27 -337.759371 0.0000 BFGS: 378 15:18:27 -337.759371 0.0000 BFGS: 379 15:18:27 -337.759371 0.0000 BFGS: 380 15:18:28 -337.759371 0.0000 BFGS: 381 15:18:28 -337.759371 0.0000 BFGS: 382 15:18:28 -337.759371 0.0000 BFGS: 383 15:18:28 -337.759371 0.0000 BFGS: 384 15:18:29 -337.759371 0.0000 BFGS: 385 15:18:29 -337.759371 0.0000 BFGS: 386 15:18:29 -337.759371 0.0000 BFGS: 387 15:18:29 -337.759371 0.0000 BFGS: 388 15:18:30 -337.759371 0.0000 BFGS: 389 15:18:30 -337.759371 0.0000 BFGS: 390 15:18:30 -337.759371 0.0000 BFGS: 391 15:18:30 -337.759371 0.0000 BFGS: 392 15:18:30 -337.759371 0.0000 BFGS: 393 15:18:31 -337.759371 0.0000 BFGS: 394 15:18:31 -337.759371 0.0000 BFGS: 395 15:18:31 -337.759371 0.0000 BFGS: 396 15:18:31 -337.759371 0.0000 BFGS: 397 15:18:31 -337.759371 0.0000 BFGS: 398 15:18:32 -337.759371 0.0000 BFGS: 399 15:18:32 -337.759371 0.0000 BFGS: 400 15:18:32 -337.759371 0.0000 BFGS: 401 15:18:32 -337.759371 0.0000 BFGS: 402 15:18:32 -337.759371 0.0000 BFGS: 403 15:18:33 -337.759371 0.0000 BFGS: 404 15:18:33 -337.759371 0.0000 BFGS: 405 15:18:33 -337.759371 0.0000 BFGS: 406 15:18:33 -337.759371 0.0000 BFGS: 407 15:18:33 -337.759371 0.0000 BFGS: 408 15:18:34 -337.759371 0.0000 BFGS: 409 15:18:34 -337.759371 0.0000 BFGS: 410 15:18:34 -337.759371 0.0000 BFGS: 411 15:18:34 -337.759371 0.0000 BFGS: 412 15:18:34 -337.759371 0.0000 BFGS: 413 15:18:34 -337.759371 0.0000 BFGS: 414 15:18:34 -337.759371 0.0000 BFGS: 415 15:18:35 -337.759371 0.0000 BFGS: 416 15:18:35 -337.759371 0.0000 BFGS: 417 15:18:35 -337.759371 0.0000 BFGS: 418 15:18:35 -337.759371 0.0000 BFGS: 419 15:18:36 -337.759371 0.0000 BFGS: 420 15:18:36 -337.759371 0.0000 BFGS: 421 15:18:36 -337.759371 0.0000 BFGS: 422 15:18:36 -337.759371 0.0000 BFGS: 423 15:18:36 -337.759371 0.0000 BFGS: 424 15:18:36 -337.759371 0.0000 BFGS: 425 15:18:37 -337.759371 0.0000 BFGS: 426 15:18:37 -337.759371 0.0000 BFGS: 427 15:18:37 -337.759371 0.0000 BFGS: 428 15:18:37 -337.759371 0.0000 BFGS: 429 15:18:38 -337.759371 0.0000 BFGS: 430 15:18:38 -337.759371 0.0000 BFGS: 431 15:18:38 -337.759371 0.0000 BFGS: 432 15:18:38 -337.759371 0.0000 BFGS: 433 15:18:39 -337.759371 0.0000 BFGS: 434 15:18:39 -337.759371 0.0000 BFGS: 435 15:18:39 -337.759371 0.0000 BFGS: 436 15:18:39 -337.759371 0.0000 BFGS: 437 15:18:40 -337.759371 0.0000 BFGS: 438 15:18:40 -337.759371 0.0000 BFGS: 439 15:18:40 -337.759371 0.0000 BFGS: 440 15:18:40 -337.759371 0.0000 BFGS: 441 15:18:41 -337.759371 0.0000 BFGS: 442 15:18:41 -337.759371 0.0000 BFGS: 443 15:18:41 -337.759371 0.0000 BFGS: 444 15:18:42 -337.759371 0.0000 BFGS: 445 15:18:42 -337.759371 0.0000 BFGS: 446 15:18:42 -337.759371 0.0000 BFGS: 447 15:18:42 -337.759371 0.0000 BFGS: 448 15:18:42 -337.759371 0.0000 BFGS: 449 15:18:43 -337.759371 0.0000 BFGS: 450 15:18:43 -337.759371 0.0000 BFGS: 451 15:18:43 -337.759371 0.0000 BFGS: 452 15:18:43 -337.759371 0.0000 BFGS: 453 15:18:43 -337.759371 0.0000 BFGS: 454 15:18:44 -337.759371 0.0000 BFGS: 455 15:18:44 -337.759371 0.0000 BFGS: 456 15:18:44 -337.759371 0.0000 BFGS: 457 15:18:44 -337.759371 0.0000 BFGS: 458 15:18:45 -337.759371 0.0000 BFGS: 459 15:18:45 -337.759371 0.0000 BFGS: 460 15:18:45 -337.759371 0.0000 BFGS: 461 15:18:45 -337.759371 0.0000 BFGS: 462 15:18:45 -337.759371 0.0000 BFGS: 463 15:18:45 -337.759371 0.0000 BFGS: 464 15:18:46 -337.759371 0.0000 BFGS: 465 15:18:46 -337.759371 0.0000 BFGS: 466 15:18:46 -337.759371 0.0000 Minimization converged after 466 steps. Maximum force component: 8.713714967004139e-09 eV/Angstrom Maximum stress component: 9.682169311814212e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.80124694e-01 1.74297237e-01 3.32064751e-01] [5.12622969e-01 9.33509704e-01 4.98379605e-01] [1.76826022e-01 6.04467270e-01 8.30962062e-01] [8.64940759e-01 8.22388263e-01 1.66120322e-01] [5.32729326e-01 4.89701464e-01 4.98380905e-01] [1.99307157e-01 1.55973872e-01 8.32270146e-01] [2.93346868e-01 8.38753051e-01 1.65410668e-01] [9.57910698e-01 5.08485214e-01 4.98085819e-01] [6.23599240e-01 1.81284294e-01 8.33097400e-01] [5.43218389e-01 4.97606966e-01 7.37899202e-01] [8.44142636e-01 8.43898098e-01 6.64513617e-01] [5.10165302e-01 5.03527833e-01 9.98454248e-01] [2.00848000e-01 5.97211849e-01 3.31685259e-01] [8.66010049e-01 2.68142960e-01 6.64502411e-01] [5.32138063e-01 9.39120091e-01 1.51687268e-04] [6.22782992e-01 1.55008530e-01 3.33339286e-01] [2.90189756e-01 8.23659673e-01 6.65270858e-01] [9.58263029e-01 4.89092231e-01 9.98592314e-01] [5.41854065e-01 9.16596978e-01 2.38663240e-01] [8.51180764e-01 2.61371212e-01 1.64471266e-01] [8.76619038e-01 8.26466533e-01 4.04371334e-01] [2.08342869e-01 1.59322484e-01 7.26704382e-02] [2.76488715e-01 8.50371576e-01 4.04454578e-01] [9.40842108e-01 5.20612939e-01 7.38234593e-01] [6.09009701e-01 1.81976838e-01 7.73663503e-02] [8.51326452e-01 2.51145515e-01 4.04047756e-01] [5.17698446e-01 9.19764848e-01 7.38554044e-01] [1.82092197e-01 5.89351693e-01 7.00066661e-02] [8.50350297e-01 8.56736251e-01 9.04893290e-01] [5.21108581e-01 5.14179851e-01 2.36864030e-01] [6.07795574e-01 1.62433554e-01 5.71978974e-01] [2.79100235e-01 8.26827309e-01 9.05663064e-01] [9.43230639e-01 4.92630410e-01 2.37332672e-01] [2.09696342e-01 5.85123604e-01 5.71327338e-01] [8.76207908e-01 2.53133596e-01 9.04988668e-01] [1.84725508e-01 1.85705131e-01 5.71443110e-01] [2.87937775e-01 3.82859413e-02 4.52776364e-01] [9.51574250e-01 7.08838713e-01 7.85825218e-01] [6.27045849e-01 3.64178866e-01 1.18614072e-01] [6.52666664e-01 2.63735062e-01 4.53351721e-01] [3.19789994e-01 9.30332356e-01 7.86959521e-01] [9.86089734e-01 5.97592564e-01 1.19795021e-01] [6.37630993e-02 6.27377747e-01 4.52740034e-01] [7.30176955e-01 2.98771277e-01 7.86042076e-01] [3.94806649e-01 9.61565447e-01 1.20941853e-01] [3.21240883e-01 7.01735707e-01 2.86177182e-01] [6.54521735e-01 4.69693127e-02 9.55095566e-01] [9.85625553e-01 3.73612987e-01 6.19403306e-01] [7.27932809e-01 9.29967672e-01 2.86976263e-01] [6.38158489e-02 2.63040730e-01 9.53744011e-01] [3.96215725e-01 5.97969909e-01 6.19495240e-01] [9.55876176e-01 2.93238463e-01 2.86047242e-01] [2.84957739e-01 6.31278805e-01 9.51851831e-01] [6.19047174e-01 9.63579490e-01 6.19551520e-01]] cellpar = Cell([[8.039467384908933, -0.0021465868274602945, 0.02885410989207467], [4.016317403975797, 6.939366916900135, 0.011626301698007808], [-0.05247861300894445, -0.043925139941011306, 10.58428191561975]]) forces = [[-1.00457197e-09 -7.94467629e-10 5.85719277e-10] [-1.55638429e-09 -2.64214720e-09 -1.13746400e-09] [ 2.63846796e-09 3.22592635e-09 -1.41461052e-09] [ 4.21880189e-09 -4.28046129e-10 8.71371497e-09] [ 3.92379107e-10 5.09545441e-10 -6.17944430e-10] [ 2.24474609e-09 5.64292098e-10 2.17764577e-09] [-6.96992109e-10 -2.25267320e-09 -1.07323956e-09] [-6.33379795e-10 -1.00768795e-12 2.36454846e-09] [-1.51425198e-09 3.62895527e-09 9.37259832e-10] [ 1.43510576e-09 4.45241492e-09 8.63503292e-10] [ 4.41707691e-10 4.93079457e-10 -1.82456036e-09] [ 3.10637109e-09 5.98744698e-10 -4.97186259e-10] [-2.48130481e-09 3.78435247e-10 1.04897622e-10] [-4.97943648e-10 2.01070625e-09 1.84131143e-09] [-8.26433706e-10 1.72851736e-09 -8.15190693e-10] [-1.44993114e-09 -1.05158376e-12 -1.57678658e-09] [ 2.69153220e-10 1.94390642e-09 -5.08767311e-10] [ 2.47924088e-09 -8.37409811e-10 7.46399832e-10] [ 1.51328333e-09 -4.02161045e-09 -1.79490967e-09] [ 1.16433423e-09 1.57963748e-09 -4.02926348e-10] [-2.75839876e-09 -4.77369571e-11 -7.75830278e-09] [-1.45477348e-09 -1.38149593e-09 2.70495837e-09] [-3.49865313e-09 -1.94377201e-10 -1.21775536e-09] [ 3.40985439e-09 -6.91585710e-10 1.07303159e-09] [ 1.65452041e-09 -1.53378972e-09 -3.83856293e-10] [-2.01851030e-09 -1.06994601e-09 3.21515340e-11] [ 5.70515815e-10 -1.21552753e-09 -9.34144692e-10] [ 2.23747333e-09 -2.71958070e-09 -1.03026201e-09] [-1.79397945e-10 8.25582124e-10 -1.07882074e-09] [-3.68850853e-09 -2.57336567e-09 1.10184648e-09] [-3.42080750e-09 -4.57571242e-10 -9.31801356e-10] [ 2.17078969e-09 1.80352289e-09 -5.33866948e-11] [ 8.68293449e-10 8.25871525e-10 1.34341157e-09] [ 5.79666737e-10 1.57816920e-09 -2.10087626e-10] [-2.70606330e-10 2.72105883e-10 9.50409603e-10] [-2.06338214e-09 -2.12931094e-09 3.00852679e-10] [-4.27150999e-09 -6.49135736e-10 -1.43341461e-09] [ 2.57006069e-09 2.08014404e-09 -4.93749153e-10] [ 1.05915265e-09 -6.95291201e-10 8.49334562e-10] [-3.14443540e-09 -1.51336635e-09 -1.34579047e-09] [ 2.12958286e-09 2.53623832e-09 1.01958501e-09] [ 4.24498275e-09 9.67221184e-10 2.95312396e-09] [-8.47083613e-10 4.77239734e-10 1.28498761e-09] [ 9.04602304e-11 3.66231110e-09 7.66500385e-10] [ 4.16924834e-10 -1.61394244e-09 -8.48591934e-10] [-2.13903983e-09 -5.40347443e-10 -4.55223426e-10] [-8.67295290e-10 3.91306646e-10 -5.33860894e-10] [ 9.55260757e-10 -6.98691585e-10 1.36254394e-09] [ 1.17866833e-09 4.32590994e-10 -4.21878743e-10] [-1.18875479e-09 -5.66793366e-09 -2.71615258e-11] [ 1.28610421e-10 -1.21144880e-09 -1.82553439e-09] [-1.93162461e-09 9.72333523e-10 -3.51605629e-10] [ 1.06663871e-10 1.68670364e-09 -9.16881652e-10] [ 1.28923318e-10 -2.04261654e-09 -1.62030258e-10]] stress = [-3.18654158e-11 -9.68216931e-11 -8.39752233e-13 -2.58268785e-11 -8.16364512e-11 3.44117983e-11] energy per atom = -6.158790066080024 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0