element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP36_1_24a_12a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2029', '0.99626205', '0.97546426', '81.0235', '81.8096', '111.5295', '0.34374528', '0.99602032', '0.77614801', '0.78881136', '0.77053989', '0.70147415', '0.93541725', '0.69318368', '0.46658703', '0.6947163', '0.92515016', '0.48308027', '0.18920172', '0.93709847', '0.28455709', '0.92578639', '0.19061704', '0.30085764', '0.014614409', '0.70135205', '0.16715655', '0.6819644', '0.015721574', '0.19189205', '0.89605887', '0.90292997', '0.2507981', '0.86986121', '0.52215252', '0.75014031', '0.53919995', '0.84121942', '0.77507747', '0.12040687', '0.10333034', '0.72943308', '0.1455525', '0.4893809', '0.22514287', '0.48233134', '0.16515782', '0.20147031', '0.0085589079', '0.31566519', '0.8008872', '0.82974651', '0.075752905', '0.6902728', '0.096189457', '0.81866732', '0.67292293', '0.089855662', '0.31238523', '0.50582191', '0.32017407', '0.091111809', '0.49055898', '0.96781271', '0.47376119', '0.01369389', '0.47516713', '0.96482118', '0.014792641', '0.23619773', '0.24575878', '0.26350276', '0.71476512', '0.25216001', '0.95626713', '0.2573297', '0.70631804', '0.96052925', '0.0089470428', '0.80840671', '0.29297487', '0.79967719', '0.0091046976', '0.30707324', '0.92290903', '0.70163428', '0.64795855', '0.71332266', '0.90349169', '0.66241852', '0.097396024', '0.59316825', '0.091102522', '0.58948222', '0.10027576', '0.090488242', '0.21970298', '0.0018054266', '0.66690965', '0.012212492', '0.20156693', '0.68082043', '0.30661476', '0.10982259', '0.31003537', '0.099190172', '0.30898777', '0.32377132', '0.4045415', '0.87806275', '0.88190789', '0.89105908', '0.39204733', '0.88074496'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.34374528 0.99602032 0.77614801] [0.78881136 0.77053989 0.70147415] [0.93541725 0.69318368 0.46658703] [0.6947163 0.92515016 0.48308027] [0.18920172 0.93709847 0.28455709] [0.92578639 0.19061704 0.30085764] [0.01461441 0.70135205 0.16715655] [0.6819644 0.01572157 0.19189205] [0.89605887 0.90292997 0.2507981 ] [0.86986121 0.52215252 0.75014031] [0.53919995 0.84121942 0.77507747] [0.12040687 0.10333034 0.72943308] [0.1455525 0.4893809 0.22514287] [0.48233134 0.16515782 0.20147031] [0.00855891 0.31566519 0.8008872 ] [0.82974651 0.0757529 0.6902728 ] [0.09618946 0.81866732 0.67292293] [0.08985566 0.31238523 0.50582191] [0.32017407 0.09111181 0.49055898] [0.96781271 0.47376119 0.01369389] [0.47516713 0.96482118 0.01479264] [0.23619773 0.24575878 0.26350276] [0.71476512 0.25216001 0.95626713] [0.2573297 0.70631804 0.96052925] [0.00894704 0.80840671 0.29297487] [0.79967719 0.0091047 0.30707324] [0.92290903 0.70163428 0.64795855] [0.71332266 0.90349169 0.66241852] [0.09739602 0.59316825 0.09110252] [0.58948222 0.10027576 0.09048824] [0.21970298 0.00180543 0.66690965] [0.01221249 0.20156693 0.68082043] [0.30661476 0.10982259 0.31003537] [0.09919017 0.30898777 0.32377132] [0.4045415 0.87806275 0.88190789] [0.89105908 0.39204733 0.88074496]] spacegroup = 1 cell = [[9.2029, 0, 0], [-3.3646581855687, 8.5288022338594, 0], [1.2789054331129, 2.0102841224013, 8.6551420005899]] ========================================= Step Time Energy fmax BFGS: 0 13:48:48 -234.383491 2.5950 BFGS: 1 13:48:48 -234.421261 1.4277 BFGS: 2 13:48:48 -234.502902 1.0130 BFGS: 3 13:48:49 -234.602155 0.9167 BFGS: 4 13:48:49 -234.618934 0.3184 BFGS: 5 13:48:49 -234.629829 0.2254 BFGS: 6 13:48:49 -234.641595 0.2196 BFGS: 7 13:48:49 -234.653191 0.3151 BFGS: 8 13:48:50 -234.672323 0.4237 BFGS: 9 13:48:50 -234.690712 0.3972 BFGS: 10 13:48:50 -234.709958 0.3598 BFGS: 11 13:48:50 -234.736529 0.6845 BFGS: 12 13:48:51 -234.763872 0.6072 BFGS: 13 13:48:51 -234.793257 0.6878 BFGS: 14 13:48:51 -234.824791 0.6808 BFGS: 15 13:48:51 -234.856627 0.8020 BFGS: 16 13:48:51 -234.888653 0.4749 BFGS: 17 13:48:52 -234.918423 0.8382 BFGS: 18 13:48:52 -234.948081 0.4150 BFGS: 19 13:48:52 -234.974297 0.5833 BFGS: 20 13:48:52 -235.002080 0.4866 BFGS: 21 13:48:52 -235.025886 0.3225 BFGS: 22 13:48:53 -235.047889 0.3082 BFGS: 23 13:48:53 -235.068567 0.4558 BFGS: 24 13:48:53 -235.085421 0.3249 BFGS: 25 13:48:53 -235.101455 0.4749 BFGS: 26 13:48:54 -235.117364 0.7899 BFGS: 27 13:48:54 -235.132479 0.4465 BFGS: 28 13:48:54 -235.146900 0.3764 BFGS: 29 13:48:54 -235.164568 0.5088 BFGS: 30 13:48:54 -235.190503 0.7139 BFGS: 31 13:48:55 -235.210843 0.4275 BFGS: 32 13:48:55 -235.220425 0.9896 BFGS: 33 13:48:55 -235.230730 0.5975 BFGS: 34 13:48:55 -235.238133 0.7144 BFGS: 35 13:48:55 -235.246234 0.4488 BFGS: 36 13:48:56 -235.251272 0.5595 BFGS: 37 13:48:56 -235.254757 0.2597 BFGS: 38 13:48:56 -235.258365 0.2786 BFGS: 39 13:48:57 -235.262271 0.2454 BFGS: 40 13:48:57 -235.266636 0.2212 BFGS: 41 13:48:57 -235.270309 0.1520 BFGS: 42 13:48:57 -235.275231 0.2007 BFGS: 43 13:48:58 -235.278277 0.3146 BFGS: 44 13:48:58 -235.282090 0.1370 BFGS: 45 13:48:58 -235.286535 0.1653 BFGS: 46 13:48:58 -235.290464 0.1714 BFGS: 47 13:48:59 -235.294497 0.1500 BFGS: 48 13:48:59 -235.298443 0.2398 BFGS: 49 13:48:59 -235.301045 0.1972 BFGS: 50 13:48:59 -235.305228 0.1857 BFGS: 51 13:48:59 -235.308912 0.6836 BFGS: 52 13:49:00 -235.310056 0.7042 BFGS: 53 13:49:00 -235.313968 0.3045 BFGS: 54 13:49:00 -235.317011 0.3431 BFGS: 55 13:49:00 -235.320216 0.3944 BFGS: 56 13:49:00 -235.328294 0.2496 BFGS: 57 13:49:01 -235.332733 0.2053 BFGS: 58 13:49:01 -235.335844 0.1663 BFGS: 59 13:49:01 -235.340368 0.3128 BFGS: 60 13:49:01 -235.344584 0.2268 BFGS: 61 13:49:02 -235.350558 0.1882 BFGS: 62 13:49:02 -235.356817 0.2245 BFGS: 63 13:49:02 -235.364245 0.2409 BFGS: 64 13:49:02 -235.370536 0.1774 BFGS: 65 13:49:02 -235.378838 0.2366 BFGS: 66 13:49:03 -235.385751 0.2294 BFGS: 67 13:49:03 -235.394440 0.2222 BFGS: 68 13:49:03 -235.402893 0.2054 BFGS: 69 13:49:03 -235.412911 0.2237 BFGS: 70 13:49:04 -235.420702 0.2481 BFGS: 71 13:49:04 -235.431912 0.2598 BFGS: 72 13:49:04 -235.440076 0.2655 BFGS: 73 13:49:04 -235.451081 0.2723 BFGS: 74 13:49:05 -235.460879 0.2820 BFGS: 75 13:49:05 -235.470246 0.2841 BFGS: 76 13:49:05 -235.484234 0.3491 BFGS: 77 13:49:05 -235.493254 0.2913 BFGS: 78 13:49:06 -235.504978 0.3580 BFGS: 79 13:49:06 -235.515671 0.2992 BFGS: 80 13:49:06 -235.526140 0.3176 BFGS: 81 13:49:06 -235.537810 1.0881 BFGS: 82 13:49:07 -235.550094 1.6559 BFGS: 83 13:49:07 -235.560165 1.0968 BFGS: 84 13:49:07 -235.571330 1.2499 BFGS: 85 13:49:07 -235.581086 0.9225 BFGS: 86 13:49:08 -235.592591 0.3034 BFGS: 87 13:49:08 -235.599972 0.3770 BFGS: 88 13:49:08 -235.605575 0.3362 BFGS: 89 13:49:09 -235.612302 0.3522 BFGS: 90 13:49:09 -235.621551 0.3450 BFGS: 91 13:49:09 -235.630996 0.2298 BFGS: 92 13:49:09 -235.638460 0.2637 BFGS: 93 13:49:10 -235.647781 0.2833 BFGS: 94 13:49:10 -235.654124 0.3076 BFGS: 95 13:49:10 -235.660018 0.4521 BFGS: 96 13:49:10 -235.665589 0.2009 BFGS: 97 13:49:11 -235.671185 0.2819 BFGS: 98 13:49:11 -235.676326 0.3322 BFGS: 99 13:49:11 -235.680364 0.3016 BFGS: 100 13:49:11 -235.686040 0.3387 BFGS: 101 13:49:12 -235.693283 0.4054 BFGS: 102 13:49:12 -235.648581 11.5694 BFGS: 103 13:49:12 -235.699283 0.5054 BFGS: 104 13:49:12 -235.701704 0.4044 BFGS: 105 13:49:13 -235.707683 0.5613 BFGS: 106 13:49:13 -235.709984 0.2351 BFGS: 107 13:49:13 -235.712169 0.3123 BFGS: 108 13:49:13 -235.714597 0.6530 BFGS: 109 13:49:14 -235.716248 0.5198 BFGS: 110 13:49:14 -235.718483 0.2129 BFGS: 111 13:49:14 -235.720315 0.1405 BFGS: 112 13:49:14 -235.722334 0.3451 BFGS: 113 13:49:15 -235.724539 0.5195 BFGS: 114 13:49:15 -235.726252 0.4524 BFGS: 115 13:49:15 -235.729078 0.3042 BFGS: 116 13:49:16 -235.730697 0.1970 BFGS: 117 13:49:16 -235.732453 0.1201 BFGS: 118 13:49:16 -235.732730 0.9074 BFGS: 119 13:49:16 -235.735341 0.2587 BFGS: 120 13:49:17 -235.736359 0.1351 BFGS: 121 13:49:17 -235.738212 0.1330 BFGS: 122 13:49:17 -235.739205 0.1726 BFGS: 123 13:49:17 -235.739963 0.1613 BFGS: 124 13:49:18 -235.740633 0.1074 BFGS: 125 13:49:18 -235.741338 0.0728 BFGS: 126 13:49:18 -235.742020 0.0868 BFGS: 127 13:49:19 -235.742647 0.0842 BFGS: 128 13:49:19 -235.743217 0.0761 BFGS: 129 13:49:19 -235.743737 0.0798 BFGS: 130 13:49:19 -235.744283 0.0836 BFGS: 131 13:49:20 -235.741753 0.1552 BFGS: 132 13:49:20 -235.744936 0.0624 BFGS: 133 13:49:20 -235.745097 0.0509 BFGS: 134 13:49:20 -235.745605 0.0610 BFGS: 135 13:49:21 -235.745754 0.0669 BFGS: 136 13:49:21 -235.746087 0.0560 BFGS: 137 13:49:21 -235.746323 0.0449 BFGS: 138 13:49:21 -235.746608 0.0525 BFGS: 139 13:49:21 -235.746806 0.0713 BFGS: 140 13:49:22 -235.746980 0.0838 BFGS: 141 13:49:22 -235.747143 0.0632 BFGS: 142 13:49:22 -235.743063 0.2554 BFGS: 143 13:49:22 -235.747480 0.0531 BFGS: 144 13:49:23 -235.747577 0.0433 BFGS: 145 13:49:23 -235.747992 0.0747 BFGS: 146 13:49:23 -235.748085 0.0768 BFGS: 147 13:49:23 -235.748230 0.0311 BFGS: 148 13:49:24 -235.748242 0.0277 BFGS: 149 13:49:24 -235.748243 0.0416 BFGS: 150 13:49:24 -235.748256 0.0381 BFGS: 151 13:49:24 -235.748297 0.0221 BFGS: 152 13:49:24 -235.748354 0.0184 BFGS: 153 13:49:25 -235.748416 0.0311 BFGS: 154 13:49:25 -235.748478 0.0334 BFGS: 155 13:49:25 -235.748530 0.0304 BFGS: 156 13:49:25 -235.748560 0.0169 BFGS: 157 13:49:26 -235.748571 0.0364 BFGS: 158 13:49:26 -235.748583 0.0485 BFGS: 159 13:49:26 -235.748607 0.0471 BFGS: 160 13:49:26 -235.748655 0.0294 BFGS: 161 13:49:27 -235.748715 0.0150 BFGS: 162 13:49:27 -235.748778 0.0328 BFGS: 163 13:49:27 -235.748845 0.0455 BFGS: 164 13:49:27 -235.748907 0.0415 BFGS: 165 13:49:27 -235.748939 0.0197 BFGS: 166 13:49:28 -235.748944 0.0149 BFGS: 167 13:49:28 -235.748941 0.0266 BFGS: 168 13:49:28 -235.748949 0.0288 BFGS: 169 13:49:28 -235.748974 0.0206 BFGS: 170 13:49:29 -235.749008 0.0067 BFGS: 171 13:49:29 -235.749036 0.0125 BFGS: 172 13:49:29 -235.749053 0.0152 BFGS: 173 13:49:29 -235.749062 0.0135 BFGS: 174 13:49:30 -235.749062 0.0086 BFGS: 175 13:49:30 -235.749059 0.0094 BFGS: 176 13:49:30 -235.749059 0.0130 BFGS: 177 13:49:30 -235.749066 0.0102 BFGS: 178 13:49:31 -235.749079 0.0065 BFGS: 179 13:49:31 -235.749095 0.0111 BFGS: 180 13:49:31 -235.749109 0.0129 BFGS: 181 13:49:31 -235.749115 0.0146 BFGS: 182 13:49:32 -235.749112 0.0104 BFGS: 183 13:49:32 -235.749103 0.0051 BFGS: 184 13:49:32 -235.749097 0.0056 BFGS: 185 13:49:32 -235.749096 0.0069 BFGS: 186 13:49:33 -235.749101 0.0062 BFGS: 187 13:49:33 -235.749110 0.0061 BFGS: 188 13:49:33 -235.749118 0.0052 BFGS: 189 13:49:33 -235.749122 0.0071 BFGS: 190 13:49:34 -235.749120 0.0066 BFGS: 191 13:49:34 -235.749114 0.0055 BFGS: 192 13:49:34 -235.749108 0.0050 BFGS: 193 13:49:35 -235.749107 0.0041 BFGS: 194 13:49:35 -235.749111 0.0046 BFGS: 195 13:49:35 -235.749119 0.0032 BFGS: 196 13:49:35 -235.749126 0.0033 BFGS: 197 13:49:36 -235.749131 0.0025 BFGS: 198 13:49:36 -235.749132 0.0031 BFGS: 199 13:49:36 -235.749132 0.0023 BFGS: 200 13:49:36 -235.749131 0.0031 BFGS: 201 13:49:37 -235.749132 0.0027 BFGS: 202 13:49:37 -235.749136 0.0026 BFGS: 203 13:49:37 -235.749141 0.0021 BFGS: 204 13:49:38 -235.749146 0.0011 BFGS: 205 13:49:38 -235.749149 0.0011 BFGS: 206 13:49:38 -235.749150 0.0017 BFGS: 207 13:49:39 -235.749150 0.0022 BFGS: 208 13:49:39 -235.749151 0.0019 BFGS: 209 13:49:39 -235.749151 0.0011 BFGS: 210 13:49:40 -235.749152 0.0011 BFGS: 211 13:49:40 -235.749154 0.0014 BFGS: 212 13:49:40 -235.749156 0.0018 BFGS: 213 13:49:41 -235.749157 0.0017 BFGS: 214 13:49:41 -235.749156 0.0010 BFGS: 215 13:49:41 -235.749155 0.0007 BFGS: 216 13:49:42 -235.749154 0.0008 BFGS: 217 13:49:42 -235.749153 0.0010 BFGS: 218 13:49:42 -235.749153 0.0009 BFGS: 219 13:49:43 -235.749154 0.0009 BFGS: 220 13:49:43 -235.749154 0.0009 BFGS: 221 13:49:43 -235.749155 0.0009 BFGS: 222 13:49:44 -235.749155 0.0009 BFGS: 223 13:49:44 -235.749155 0.0010 BFGS: 224 13:49:44 -235.749155 0.0012 BFGS: 225 13:49:45 -235.749155 0.0015 BFGS: 226 13:49:45 -235.749156 0.0013 BFGS: 227 13:49:45 -235.749158 0.0008 BFGS: 228 13:49:46 -235.749159 0.0007 BFGS: 229 13:49:46 -235.749160 0.0009 BFGS: 230 13:49:46 -235.749161 0.0010 BFGS: 231 13:49:47 -235.749160 0.0006 BFGS: 232 13:49:47 -235.749160 0.0004 BFGS: 233 13:49:47 -235.749159 0.0004 BFGS: 234 13:49:48 -235.749159 0.0006 BFGS: 235 13:49:48 -235.749160 0.0006 BFGS: 236 13:49:48 -235.749160 0.0004 BFGS: 237 13:49:49 -235.749161 0.0003 BFGS: 238 13:49:49 -235.749161 0.0003 BFGS: 239 13:49:49 -235.749161 0.0003 BFGS: 240 13:49:50 -235.749161 0.0003 BFGS: 241 13:49:50 -235.749160 0.0002 BFGS: 242 13:49:50 -235.749160 0.0003 BFGS: 243 13:49:51 -235.749160 0.0003 BFGS: 244 13:49:51 -235.749160 0.0003 BFGS: 245 13:49:52 -235.749160 0.0002 BFGS: 246 13:49:52 -235.749160 0.0001 BFGS: 247 13:49:52 -235.749160 0.0001 BFGS: 248 13:49:53 -235.749160 0.0001 BFGS: 249 13:49:53 -235.749160 0.0001 BFGS: 250 13:49:53 -235.749160 0.0001 BFGS: 251 13:49:54 -235.749160 0.0001 BFGS: 252 13:49:54 -235.749160 0.0001 BFGS: 253 13:49:54 -235.749160 0.0001 BFGS: 254 13:49:55 -235.749160 0.0001 BFGS: 255 13:49:55 -235.749160 0.0001 BFGS: 256 13:49:55 -235.749160 0.0001 BFGS: 257 13:49:56 -235.749159 0.0001 BFGS: 258 13:49:56 -235.749159 0.0001 BFGS: 259 13:49:56 -235.749159 0.0001 BFGS: 260 13:49:57 -235.749159 0.0001 BFGS: 261 13:49:57 -235.749159 0.0001 BFGS: 262 13:49:57 -235.749159 0.0001 BFGS: 263 13:49:57 -235.749159 0.0001 BFGS: 264 13:49:58 -235.749159 0.0000 BFGS: 265 13:49:58 -235.749159 0.0000 BFGS: 266 13:49:58 -235.749159 0.0000 BFGS: 267 13:49:59 -235.749159 0.0001 BFGS: 268 13:49:59 -235.749159 0.0001 BFGS: 269 13:50:00 -235.749159 0.0001 BFGS: 270 13:50:00 -235.749159 0.0000 BFGS: 271 13:50:00 -235.749159 0.0000 BFGS: 272 13:50:00 -235.749159 0.0000 BFGS: 273 13:50:01 -235.749159 0.0000 BFGS: 274 13:50:01 -235.749159 0.0000 BFGS: 275 13:50:01 -235.749159 0.0000 BFGS: 276 13:50:02 -235.749159 0.0000 BFGS: 277 13:50:02 -235.749159 0.0000 BFGS: 278 13:50:02 -235.749159 0.0000 BFGS: 279 13:50:03 -235.749159 0.0000 BFGS: 280 13:50:03 -235.749159 0.0000 BFGS: 281 13:50:03 -235.749159 0.0000 BFGS: 282 13:50:03 -235.749159 0.0000 BFGS: 283 13:50:04 -235.749159 0.0000 BFGS: 284 13:50:04 -235.749159 0.0000 BFGS: 285 13:50:04 -235.749159 0.0000 BFGS: 286 13:50:05 -235.749159 0.0000 BFGS: 287 13:50:05 -235.749159 0.0000 BFGS: 288 13:50:05 -235.749159 0.0000 BFGS: 289 13:50:05 -235.749159 0.0000 BFGS: 290 13:50:06 -235.749159 0.0000 BFGS: 291 13:50:06 -235.749159 0.0000 BFGS: 292 13:50:06 -235.749159 0.0000 BFGS: 293 13:50:07 -235.749159 0.0000 BFGS: 294 13:50:07 -235.749159 0.0000 BFGS: 295 13:50:07 -235.749159 0.0000 BFGS: 296 13:50:08 -235.749159 0.0000 BFGS: 297 13:50:08 -235.749159 0.0000 BFGS: 298 13:50:08 -235.749159 0.0000 BFGS: 299 13:50:08 -235.749159 0.0000 BFGS: 300 13:50:09 -235.749159 0.0000 BFGS: 301 13:50:09 -235.749159 0.0000 BFGS: 302 13:50:09 -235.749159 0.0000 BFGS: 303 13:50:10 -235.749159 0.0000 BFGS: 304 13:50:10 -235.749159 0.0000 BFGS: 305 13:50:10 -235.749159 0.0000 BFGS: 306 13:50:11 -235.749159 0.0000 BFGS: 307 13:50:11 -235.749159 0.0000 BFGS: 308 13:50:11 -235.749159 0.0000 BFGS: 309 13:50:11 -235.749159 0.0000 BFGS: 310 13:50:12 -235.749159 0.0000 BFGS: 311 13:50:12 -235.749159 0.0000 BFGS: 312 13:50:12 -235.749159 0.0000 BFGS: 313 13:50:13 -235.749159 0.0000 BFGS: 314 13:50:13 -235.749159 0.0000 BFGS: 315 13:50:13 -235.749159 0.0000 BFGS: 316 13:50:14 -235.749159 0.0000 BFGS: 317 13:50:14 -235.749159 0.0000 BFGS: 318 13:50:14 -235.749159 0.0000 BFGS: 319 13:50:14 -235.749159 0.0000 BFGS: 320 13:50:15 -235.749159 0.0000 BFGS: 321 13:50:15 -235.749159 0.0000 BFGS: 322 13:50:15 -235.749159 0.0000 BFGS: 323 13:50:16 -235.749159 0.0000 BFGS: 324 13:50:16 -235.749159 0.0000 BFGS: 325 13:50:16 -235.749159 0.0000 BFGS: 326 13:50:17 -235.749159 0.0000 BFGS: 327 13:50:17 -235.749159 0.0000 BFGS: 328 13:50:17 -235.749159 0.0000 BFGS: 329 13:50:17 -235.749159 0.0000 BFGS: 330 13:50:18 -235.749159 0.0000 BFGS: 331 13:50:18 -235.749159 0.0000 BFGS: 332 13:50:18 -235.749159 0.0000 BFGS: 333 13:50:19 -235.749159 0.0000 BFGS: 334 13:50:19 -235.749159 0.0000 BFGS: 335 13:50:19 -235.749159 0.0000 BFGS: 336 13:50:20 -235.749159 0.0000 BFGS: 337 13:50:20 -235.749159 0.0000 BFGS: 338 13:50:20 -235.749159 0.0000 BFGS: 339 13:50:21 -235.749159 0.0000 BFGS: 340 13:50:21 -235.749159 0.0000 BFGS: 341 13:50:21 -235.749159 0.0000 BFGS: 342 13:50:21 -235.749159 0.0000 BFGS: 343 13:50:22 -235.749159 0.0000 BFGS: 344 13:50:22 -235.749159 0.0000 BFGS: 345 13:50:22 -235.749159 0.0000 BFGS: 346 13:50:23 -235.749159 0.0000 BFGS: 347 13:50:23 -235.749159 0.0000 BFGS: 348 13:50:23 -235.749159 0.0000 BFGS: 349 13:50:24 -235.749159 0.0000 BFGS: 350 13:50:24 -235.749159 0.0000 BFGS: 351 13:50:24 -235.749159 0.0000 BFGS: 352 13:50:25 -235.749159 0.0000 BFGS: 353 13:50:25 -235.749159 0.0000 BFGS: 354 13:50:25 -235.749159 0.0000 BFGS: 355 13:50:26 -235.749159 0.0000 BFGS: 356 13:50:26 -235.749159 0.0000 BFGS: 357 13:50:26 -235.749159 0.0000 BFGS: 358 13:50:27 -235.749159 0.0000 BFGS: 359 13:50:27 -235.749159 0.0000 BFGS: 360 13:50:27 -235.749159 0.0000 BFGS: 361 13:50:28 -235.749159 0.0000 BFGS: 362 13:50:28 -235.749159 0.0000 BFGS: 363 13:50:28 -235.749159 0.0000 BFGS: 364 13:50:29 -235.749159 0.0000 BFGS: 365 13:50:29 -235.749159 0.0000 BFGS: 366 13:50:29 -235.749159 0.0000 BFGS: 367 13:50:30 -235.749159 0.0000 BFGS: 368 13:50:30 -235.749159 0.0000 BFGS: 369 13:50:30 -235.749159 0.0000 BFGS: 370 13:50:31 -235.749159 0.0000 BFGS: 371 13:50:31 -235.749159 0.0000 BFGS: 372 13:50:31 -235.749159 0.0000 BFGS: 373 13:50:31 -235.749159 0.0000 BFGS: 374 13:50:32 -235.749159 0.0000 BFGS: 375 13:50:32 -235.749159 0.0000 BFGS: 376 13:50:32 -235.749159 0.0000 BFGS: 377 13:50:33 -235.749159 0.0000 BFGS: 378 13:50:33 -235.749159 0.0000 BFGS: 379 13:50:33 -235.749159 0.0000 BFGS: 380 13:50:34 -235.749159 0.0000 BFGS: 381 13:50:34 -235.749159 0.0000 BFGS: 382 13:50:34 -235.749159 0.0000 BFGS: 383 13:50:35 -235.749159 0.0000 BFGS: 384 13:50:35 -235.749159 0.0000 BFGS: 385 13:50:35 -235.749159 0.0000 BFGS: 386 13:50:35 -235.749159 0.0000 BFGS: 387 13:50:36 -235.749159 0.0000 BFGS: 388 13:50:36 -235.749159 0.0000 BFGS: 389 13:50:36 -235.749159 0.0000 BFGS: 390 13:50:37 -235.749159 0.0000 BFGS: 391 13:50:37 -235.749159 0.0000 BFGS: 392 13:50:37 -235.749159 0.0000 BFGS: 393 13:50:38 -235.749159 0.0000 BFGS: 394 13:50:38 -235.749159 0.0000 BFGS: 395 13:50:38 -235.749159 0.0000 BFGS: 396 13:50:39 -235.749159 0.0000 BFGS: 397 13:50:39 -235.749159 0.0000 BFGS: 398 13:50:39 -235.749159 0.0000 BFGS: 399 13:50:39 -235.749159 0.0000 BFGS: 400 13:50:40 -235.749159 0.0000 BFGS: 401 13:50:40 -235.749159 0.0000 BFGS: 402 13:50:40 -235.749159 0.0000 BFGS: 403 13:50:41 -235.749159 0.0000 BFGS: 404 13:50:41 -235.749159 0.0000 BFGS: 405 13:50:41 -235.749159 0.0000 BFGS: 406 13:50:42 -235.749159 0.0000 BFGS: 407 13:50:42 -235.749159 0.0000 BFGS: 408 13:50:42 -235.749159 0.0000 BFGS: 409 13:50:43 -235.749159 0.0000 BFGS: 410 13:50:43 -235.749159 0.0000 BFGS: 411 13:50:43 -235.749159 0.0000 BFGS: 412 13:50:44 -235.749159 0.0000 BFGS: 413 13:50:44 -235.749159 0.0000 BFGS: 414 13:50:44 -235.749159 0.0000 BFGS: 415 13:50:44 -235.749159 0.0000 BFGS: 416 13:50:45 -235.749159 0.0000 BFGS: 417 13:50:45 -235.749159 0.0000 BFGS: 418 13:50:45 -235.749159 0.0000 BFGS: 419 13:50:46 -235.749159 0.0000 BFGS: 420 13:50:46 -235.749159 0.0000 BFGS: 421 13:50:46 -235.749159 0.0000 BFGS: 422 13:50:46 -235.749159 0.0000 BFGS: 423 13:50:47 -235.749159 0.0000 BFGS: 424 13:50:47 -235.749159 0.0000 BFGS: 425 13:50:47 -235.749159 0.0000 BFGS: 426 13:50:48 -235.749159 0.0000 BFGS: 427 13:50:48 -235.749159 0.0000 BFGS: 428 13:50:48 -235.749159 0.0000 BFGS: 429 13:50:49 -235.749159 0.0000 BFGS: 430 13:50:49 -235.749159 0.0000 BFGS: 431 13:50:49 -235.749159 0.0000 BFGS: 432 13:50:50 -235.749159 0.0000 BFGS: 433 13:50:50 -235.749159 0.0000 BFGS: 434 13:50:50 -235.749159 0.0000 BFGS: 435 13:50:51 -235.749159 0.0000 BFGS: 436 13:50:51 -235.749159 0.0000 BFGS: 437 13:50:51 -235.749159 0.0000 BFGS: 438 13:50:51 -235.749159 0.0000 BFGS: 439 13:50:52 -235.749159 0.0000 BFGS: 440 13:50:52 -235.749159 0.0000 Minimization converged after 440 steps. Maximum force component: 9.421088680650684e-09 eV/Angstrom Maximum stress component: 1.2530632837512316e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.41037638 0.98706134 0.72433571] [0.80500254 0.72462268 0.73364509] [0.90774952 0.69463743 0.4375367 ] [0.68123335 0.87979875 0.51789856] [0.1627367 0.97879322 0.27205439] [0.90424706 0.19472217 0.35331042] [0.01137421 0.75001532 0.10764904] [0.63009916 0.03796931 0.24248661] [0.86726037 0.93226743 0.22396525] [0.92587939 0.50048929 0.71062842] [0.55679942 0.79537724 0.8456729 ] [0.1704623 0.0922545 0.75337935] [0.11495184 0.52883956 0.25851982] [0.46801746 0.21321973 0.13276087] [0.02330033 0.2793873 0.86023164] [0.86739219 0.03895904 0.71280457] [0.12854094 0.83278734 0.62051314] [0.1253012 0.32439129 0.5346469 ] [0.35295517 0.14996258 0.45789619] [0.91426524 0.45135868 0.04291427] [0.42888756 0.93065698 0.04331163] [0.22495646 0.29752114 0.23647464] [0.70995221 0.21350073 0.91841969] [0.22833912 0.67731337 0.93109522] [0.9848811 0.83572169 0.25826957] [0.77104652 0.01154619 0.33406257] [0.94254921 0.68779035 0.62578992] [0.72364358 0.85815011 0.70293148] [0.06991153 0.6021775 0.08596996] [0.56382211 0.10164581 0.08257719] [0.26572556 0.01434522 0.63964974] [0.049707 0.18478185 0.71529888] [0.30396439 0.16310923 0.27614223] [0.09151617 0.33821163 0.34585589] [0.40533822 0.84805327 0.88453121] [0.89633449 0.36719073 0.88604033]] cellpar = Cell([[8.889185005637534, -0.20348582704691065, -0.13475022139276963], [-3.442806046448732, 8.083400153545345, 0.1635345419154549], [1.0598712754052237, 1.9785805794039206, 7.952172539842548]]) forces = [[-1.09266490e-09 4.99736204e-10 -2.44721688e-10] [-2.94681932e-10 -4.46495000e-09 3.37587143e-09] [ 8.15078629e-11 7.54272158e-10 -1.91781914e-10] [ 3.93942922e-09 -7.90206342e-09 -8.28549607e-11] [ 2.13273914e-09 -1.90791087e-09 1.63683960e-09] [ 1.07660666e-10 -2.32109501e-10 -2.43586251e-10] [ 1.83777228e-09 4.32929173e-09 -1.94273642e-09] [-3.00880243e-09 5.17236326e-10 8.62248055e-09] [-4.63863673e-11 8.65952192e-10 -9.91460183e-10] [ 3.34486500e-09 -9.76005980e-10 -3.09928204e-09] [-3.00485942e-09 -5.75822042e-09 1.28419772e-09] [-2.64081502e-09 5.96596655e-09 -2.20726034e-09] [ 9.69493763e-10 8.09363607e-10 -1.67120850e-09] [-3.74490478e-10 -1.23353457e-09 -1.16080327e-09] [-3.61466520e-09 -2.21235555e-09 2.17425256e-09] [-4.38295887e-09 -2.24744715e-09 -9.42108868e-09] [-2.26329660e-09 3.45297304e-09 3.29775543e-09] [-2.31306191e-09 1.38142738e-09 3.67932675e-10] [-1.64969439e-09 -6.91227662e-10 -1.73952472e-09] [-3.34388825e-09 6.31596568e-09 -3.58236982e-09] [ 7.87521344e-09 -1.47929180e-09 -1.67775804e-11] [ 4.41675703e-10 -1.58807566e-09 -3.39760791e-10] [ 3.86171101e-09 -4.87441247e-10 3.95787158e-09] [ 2.65701711e-09 1.34146760e-09 -2.12361428e-10] [ 1.30677618e-10 -2.26407102e-10 1.64607245e-09] [-4.27794267e-10 -1.29843106e-10 1.92714480e-09] [-9.41972615e-10 8.73696361e-10 2.12674955e-10] [-8.19949320e-10 -5.92476977e-09 1.20432012e-09] [ 1.49757442e-09 1.37038518e-10 -1.67336010e-09] [ 3.28651175e-09 4.10602727e-10 4.90087511e-09] [ 3.11390708e-09 1.57197781e-09 1.63992483e-09] [-7.60119423e-09 2.01677549e-09 2.54789206e-10] [-6.99827205e-12 -1.42664104e-09 -2.51828759e-10] [-5.08071056e-11 2.22635211e-09 -3.49335226e-09] [-5.88180304e-10 1.35641398e-09 -2.64579064e-09] [ 3.18939868e-09 4.06179168e-09 -1.29112021e-09]] stress = [ 1.25306328e-10 -3.85271796e-11 4.25987666e-11 6.16649272e-11 1.19144720e-11 5.07799377e-12] energy per atom = -6.45258114012595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0