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 17:03:57 -234.383491 2.594962 BFGS: 1 17:03:57 -234.421261 1.427713 BFGS: 2 17:03:58 -234.502902 1.012988 BFGS: 3 17:03:58 -234.602155 0.916701 BFGS: 4 17:03:59 -234.618934 0.318446 BFGS: 5 17:03:59 -234.629829 0.225448 BFGS: 6 17:04:00 -234.641595 0.219565 BFGS: 7 17:04:00 -234.653191 0.315145 BFGS: 8 17:04:00 -234.672323 0.423662 BFGS: 9 17:04:01 -234.690712 0.397228 BFGS: 10 17:04:01 -234.709958 0.359834 BFGS: 11 17:04:02 -234.736529 0.684534 BFGS: 12 17:04:02 -234.763872 0.607178 BFGS: 13 17:04:03 -234.793257 0.687827 BFGS: 14 17:04:03 -234.824791 0.680762 BFGS: 15 17:04:04 -234.856627 0.801997 BFGS: 16 17:04:04 -234.888653 0.474883 BFGS: 17 17:04:05 -234.918423 0.838201 BFGS: 18 17:04:05 -234.948081 0.415033 BFGS: 19 17:04:05 -234.974297 0.583287 BFGS: 20 17:04:06 -235.002080 0.486542 BFGS: 21 17:04:06 -235.025886 0.322452 BFGS: 22 17:04:07 -235.047889 0.308205 BFGS: 23 17:04:07 -235.068567 0.455792 BFGS: 24 17:04:08 -235.085421 0.324944 BFGS: 25 17:04:08 -235.101455 0.474893 BFGS: 26 17:04:08 -235.117363 0.789923 BFGS: 27 17:04:09 -235.132480 0.446459 BFGS: 28 17:04:09 -235.146900 0.376441 BFGS: 29 17:04:10 -235.164568 0.508807 BFGS: 30 17:04:10 -235.190503 0.713935 BFGS: 31 17:04:11 -235.210842 0.427239 BFGS: 32 17:04:11 -235.220429 0.988133 BFGS: 33 17:04:11 -235.230742 0.594230 BFGS: 34 17:04:12 -235.238154 0.713235 BFGS: 35 17:04:12 -235.246254 0.447429 BFGS: 36 17:04:13 -235.251293 0.556884 BFGS: 37 17:04:13 -235.254765 0.261493 BFGS: 38 17:04:13 -235.258378 0.276914 BFGS: 39 17:04:14 -235.262287 0.243689 BFGS: 40 17:04:14 -235.266638 0.222814 BFGS: 41 17:04:14 -235.270320 0.152097 BFGS: 42 17:04:15 -235.275253 0.200648 BFGS: 43 17:04:16 -235.278291 0.308523 BFGS: 44 17:04:16 -235.282119 0.137448 BFGS: 45 17:04:17 -235.286550 0.170452 BFGS: 46 17:04:18 -235.290477 0.170810 BFGS: 47 17:04:18 -235.294509 0.150115 BFGS: 48 17:04:19 -235.298414 0.248054 BFGS: 49 17:04:19 -235.300982 0.199001 BFGS: 50 17:04:20 -235.305086 0.174584 BFGS: 51 17:04:21 -235.307519 1.266061 BFGS: 52 17:04:21 -235.309340 0.705582 BFGS: 53 17:04:22 -235.313456 0.313220 BFGS: 54 17:04:22 -235.316019 0.104453 BFGS: 55 17:04:23 -235.320141 0.894355 BFGS: 56 17:04:23 -235.324505 0.508808 BFGS: 57 17:04:24 -235.331540 0.109678 BFGS: 58 17:04:24 -235.334983 0.364312 BFGS: 59 17:04:25 -235.337853 0.304114 BFGS: 60 17:04:25 -235.343783 0.312742 BFGS: 61 17:04:26 -235.348803 0.384149 BFGS: 62 17:04:26 -235.354658 0.199264 BFGS: 63 17:04:27 -235.361483 0.385308 BFGS: 64 17:04:27 -235.368109 0.370511 BFGS: 65 17:04:27 -235.375856 0.296382 BFGS: 66 17:04:28 -235.382524 0.262427 BFGS: 67 17:04:28 -235.391534 0.261209 BFGS: 68 17:04:28 -235.400206 0.276300 BFGS: 69 17:04:29 -235.410257 0.236604 BFGS: 70 17:04:29 -235.419907 0.240706 BFGS: 71 17:04:29 -235.429573 0.249526 BFGS: 72 17:04:30 -235.440176 0.277940 BFGS: 73 17:04:30 -235.448950 0.286346 BFGS: 74 17:04:31 -235.459520 0.290277 BFGS: 75 17:04:31 -235.469654 0.296834 BFGS: 76 17:04:32 -235.480406 0.288623 BFGS: 77 17:04:32 -235.492835 0.296413 BFGS: 78 17:04:33 -235.502000 0.297091 BFGS: 79 17:04:33 -235.519081 0.628712 BFGS: 80 17:04:34 -235.527659 0.419864 BFGS: 81 17:04:34 -235.537560 0.285930 BFGS: 82 17:04:35 -235.546953 0.242151 BFGS: 83 17:04:35 -235.562071 0.712613 BFGS: 84 17:04:36 -235.572778 0.819712 BFGS: 85 17:04:36 -235.583096 0.495971 BFGS: 86 17:04:37 -235.591652 0.404803 BFGS: 87 17:04:38 -235.598676 0.728217 BFGS: 88 17:04:38 -235.603834 0.325360 BFGS: 89 17:04:39 -235.609955 0.511272 BFGS: 90 17:04:39 -235.619104 0.465391 BFGS: 91 17:04:40 -235.627401 0.280672 BFGS: 92 17:04:40 -235.635684 0.446124 BFGS: 93 17:04:41 -235.642981 0.378661 BFGS: 94 17:04:41 -235.651622 0.248563 BFGS: 95 17:04:41 -235.658424 0.363223 BFGS: 96 17:04:42 -235.665458 0.225196 BFGS: 97 17:04:42 -235.671531 0.463656 BFGS: 98 17:04:43 -235.676705 0.304397 BFGS: 99 17:04:43 -235.680939 0.262363 BFGS: 100 17:04:44 -235.685307 0.450435 BFGS: 101 17:04:44 -235.692427 0.387030 BFGS: 102 17:04:45 -235.690938 2.888894 BFGS: 103 17:04:45 -235.700580 0.578971 BFGS: 104 17:04:45 -235.705286 0.556262 BFGS: 105 17:04:46 -235.636569 12.975855 BFGS: 106 17:04:46 -235.711157 0.434182 BFGS: 107 17:04:47 -235.713176 0.307700 BFGS: 108 17:04:47 -235.715950 0.988864 BFGS: 109 17:04:47 -235.718456 0.237913 BFGS: 110 17:04:48 -235.720496 0.181226 BFGS: 111 17:04:48 -235.722398 0.292217 BFGS: 112 17:04:49 -235.724197 0.345817 BFGS: 113 17:04:50 -235.726115 0.346854 BFGS: 114 17:04:50 -235.728040 0.159883 BFGS: 115 17:04:51 -235.730398 0.628465 BFGS: 116 17:04:51 -235.732618 0.459983 BFGS: 117 17:04:51 -235.735055 0.150118 BFGS: 118 17:04:52 -235.736043 0.166587 BFGS: 119 17:04:52 -235.737590 0.248076 BFGS: 120 17:04:53 -235.738260 0.310160 BFGS: 121 17:04:53 -235.739569 0.219138 BFGS: 122 17:04:54 -235.740965 0.073735 BFGS: 123 17:04:54 -235.741991 0.236686 BFGS: 124 17:04:55 -235.743029 0.306541 BFGS: 125 17:04:55 -235.743707 0.182214 BFGS: 126 17:04:56 -235.744340 0.055699 BFGS: 127 17:04:56 -235.744939 0.139052 BFGS: 128 17:04:57 -235.745553 0.246761 BFGS: 129 17:04:57 -235.746078 0.192192 BFGS: 130 17:04:58 -235.746657 0.076718 BFGS: 131 17:04:58 -235.747041 0.043638 BFGS: 132 17:04:59 -235.747393 0.122690 BFGS: 133 17:04:59 -235.747593 0.106384 BFGS: 134 17:05:00 -235.747893 0.065206 BFGS: 135 17:05:00 -235.748198 0.101905 BFGS: 136 17:05:00 -235.746813 0.334737 BFGS: 137 17:05:00 -235.748845 0.181853 BFGS: 138 17:05:01 -235.749159 0.189314 BFGS: 139 17:05:01 -235.751560 0.218430 BFGS: 140 17:05:02 -235.752323 0.214694 BFGS: 141 17:05:02 -235.752527 0.143823 BFGS: 142 17:05:02 -235.753477 0.061373 BFGS: 143 17:05:03 -235.753810 0.060994 BFGS: 144 17:05:03 -235.754338 0.091258 BFGS: 145 17:05:03 -235.754724 0.090006 BFGS: 146 17:05:04 -235.755122 0.064269 BFGS: 147 17:05:04 -235.755389 0.048109 BFGS: 148 17:05:05 -235.755605 0.052229 BFGS: 149 17:05:05 -235.755798 0.061311 BFGS: 150 17:05:05 -235.755960 0.049900 BFGS: 151 17:05:06 -235.756069 0.031817 BFGS: 152 17:05:06 -235.756146 0.023837 BFGS: 153 17:05:07 -235.756227 0.035231 BFGS: 154 17:05:07 -235.756314 0.038882 BFGS: 155 17:05:07 -235.756413 0.027774 BFGS: 156 17:05:08 -235.756506 0.026321 BFGS: 157 17:05:08 -235.756592 0.028161 BFGS: 158 17:05:09 -235.756660 0.029353 BFGS: 159 17:05:09 -235.756714 0.020748 BFGS: 160 17:05:10 -235.756760 0.017396 BFGS: 161 17:05:10 -235.756813 0.032792 BFGS: 162 17:05:10 -235.756879 0.039187 BFGS: 163 17:05:11 -235.756952 0.031655 BFGS: 164 17:05:11 -235.757017 0.013110 BFGS: 165 17:05:11 -235.757063 0.020616 BFGS: 166 17:05:12 -235.757092 0.026165 BFGS: 167 17:05:12 -235.757111 0.022810 BFGS: 168 17:05:13 -235.757131 0.013325 BFGS: 169 17:05:13 -235.757158 0.011776 BFGS: 170 17:05:13 -235.757195 0.019296 BFGS: 171 17:05:14 -235.757237 0.018253 BFGS: 172 17:05:14 -235.757281 0.012857 BFGS: 173 17:05:15 -235.757321 0.013127 BFGS: 174 17:05:15 -235.757352 0.017290 BFGS: 175 17:05:15 -235.757369 0.019538 BFGS: 176 17:05:15 -235.757377 0.013496 BFGS: 177 17:05:15 -235.757382 0.008386 BFGS: 178 17:05:16 -235.757390 0.013835 BFGS: 179 17:05:16 -235.757402 0.017636 BFGS: 180 17:05:17 -235.757418 0.015225 BFGS: 181 17:05:17 -235.757433 0.008383 BFGS: 182 17:05:17 -235.757446 0.007684 BFGS: 183 17:05:18 -235.757454 0.012437 BFGS: 184 17:05:18 -235.757458 0.015120 BFGS: 185 17:05:18 -235.757461 0.010255 BFGS: 186 17:05:19 -235.757467 0.006623 BFGS: 187 17:05:19 -235.757477 0.008812 BFGS: 188 17:05:19 -235.757488 0.008461 BFGS: 189 17:05:20 -235.757496 0.006697 BFGS: 190 17:05:20 -235.757499 0.006045 BFGS: 191 17:05:21 -235.757497 0.005378 BFGS: 192 17:05:21 -235.757492 0.004456 BFGS: 193 17:05:21 -235.757488 0.004357 BFGS: 194 17:05:22 -235.757488 0.003808 BFGS: 195 17:05:22 -235.757493 0.004009 BFGS: 196 17:05:22 -235.757501 0.004249 BFGS: 197 17:05:23 -235.757510 0.004268 BFGS: 198 17:05:23 -235.757515 0.002574 BFGS: 199 17:05:23 -235.757515 0.002297 BFGS: 200 17:05:24 -235.757514 0.003791 BFGS: 201 17:05:24 -235.757512 0.004119 BFGS: 202 17:05:25 -235.757512 0.004168 BFGS: 203 17:05:25 -235.757516 0.002520 BFGS: 204 17:05:25 -235.757522 0.002117 BFGS: 205 17:05:26 -235.757527 0.002943 BFGS: 206 17:05:26 -235.757531 0.003902 BFGS: 207 17:05:26 -235.757532 0.003164 BFGS: 208 17:05:26 -235.757527 0.003082 BFGS: 209 17:05:27 -235.757520 0.002677 BFGS: 210 17:05:27 -235.757513 0.004230 BFGS: 211 17:05:27 -235.757509 0.004451 BFGS: 212 17:05:27 -235.757511 0.002668 BFGS: 213 17:05:27 -235.757516 0.001111 BFGS: 214 17:05:28 -235.757521 0.001550 BFGS: 215 17:05:28 -235.757526 0.002723 BFGS: 216 17:05:28 -235.757528 0.002864 BFGS: 217 17:05:29 -235.757526 0.001792 BFGS: 218 17:05:29 -235.757523 0.000749 BFGS: 219 17:05:29 -235.757521 0.001019 BFGS: 220 17:05:30 -235.757519 0.001374 BFGS: 221 17:05:30 -235.757520 0.001131 BFGS: 222 17:05:30 -235.757523 0.000619 BFGS: 223 17:05:31 -235.757527 0.001150 BFGS: 224 17:05:31 -235.757529 0.001608 BFGS: 225 17:05:31 -235.757531 0.001492 BFGS: 226 17:05:32 -235.757532 0.001272 BFGS: 227 17:05:32 -235.757531 0.000925 BFGS: 228 17:05:32 -235.757529 0.001342 BFGS: 229 17:05:32 -235.757529 0.001443 BFGS: 230 17:05:32 -235.757530 0.001492 BFGS: 231 17:05:33 -235.757532 0.001088 BFGS: 232 17:05:33 -235.757533 0.000478 BFGS: 233 17:05:33 -235.757534 0.000481 BFGS: 234 17:05:33 -235.757534 0.000659 BFGS: 235 17:05:34 -235.757534 0.000787 BFGS: 236 17:05:34 -235.757533 0.000640 BFGS: 237 17:05:34 -235.757533 0.000486 BFGS: 238 17:05:34 -235.757533 0.000345 BFGS: 239 17:05:35 -235.757533 0.000392 BFGS: 240 17:05:35 -235.757533 0.000488 BFGS: 241 17:05:35 -235.757533 0.000622 BFGS: 242 17:05:36 -235.757532 0.000693 BFGS: 243 17:05:36 -235.757532 0.000588 BFGS: 244 17:05:36 -235.757531 0.000431 BFGS: 245 17:05:36 -235.757531 0.000366 BFGS: 246 17:05:37 -235.757532 0.000412 BFGS: 247 17:05:37 -235.757532 0.000523 BFGS: 248 17:05:37 -235.757533 0.000660 BFGS: 249 17:05:38 -235.757533 0.000554 BFGS: 250 17:05:38 -235.757533 0.000277 BFGS: 251 17:05:38 -235.757534 0.000257 BFGS: 252 17:05:39 -235.757534 0.000318 BFGS: 253 17:05:39 -235.757534 0.000373 BFGS: 254 17:05:39 -235.757534 0.000266 BFGS: 255 17:05:40 -235.757534 0.000220 BFGS: 256 17:05:40 -235.757535 0.000254 BFGS: 257 17:05:41 -235.757535 0.000303 BFGS: 258 17:05:41 -235.757534 0.000207 BFGS: 259 17:05:41 -235.757534 0.000146 BFGS: 260 17:05:42 -235.757534 0.000143 BFGS: 261 17:05:42 -235.757534 0.000278 BFGS: 262 17:05:42 -235.757534 0.000279 BFGS: 263 17:05:43 -235.757534 0.000176 BFGS: 264 17:05:43 -235.757534 0.000068 BFGS: 265 17:05:44 -235.757534 0.000082 BFGS: 266 17:05:44 -235.757534 0.000131 BFGS: 267 17:05:45 -235.757534 0.000110 BFGS: 268 17:05:46 -235.757534 0.000056 BFGS: 269 17:05:46 -235.757534 0.000059 BFGS: 270 17:05:46 -235.757534 0.000089 BFGS: 271 17:05:47 -235.757534 0.000085 BFGS: 272 17:05:47 -235.757534 0.000045 BFGS: 273 17:05:47 -235.757534 0.000019 BFGS: 274 17:05:48 -235.757534 0.000036 BFGS: 275 17:05:48 -235.757534 0.000040 BFGS: 276 17:05:49 -235.757534 0.000024 BFGS: 277 17:05:49 -235.757534 0.000011 BFGS: 278 17:05:49 -235.757534 0.000018 BFGS: 279 17:05:50 -235.757534 0.000024 BFGS: 280 17:05:50 -235.757534 0.000021 BFGS: 281 17:05:51 -235.757534 0.000012 BFGS: 282 17:05:51 -235.757534 0.000010 BFGS: 283 17:05:51 -235.757534 0.000010 BFGS: 284 17:05:52 -235.757534 0.000010 BFGS: 285 17:05:52 -235.757534 0.000009 BFGS: 286 17:05:52 -235.757534 0.000006 BFGS: 287 17:05:53 -235.757534 0.000005 BFGS: 288 17:05:53 -235.757534 0.000004 BFGS: 289 17:05:54 -235.757534 0.000004 BFGS: 290 17:05:54 -235.757534 0.000006 BFGS: 291 17:05:54 -235.757534 0.000009 BFGS: 292 17:05:54 -235.757534 0.000008 BFGS: 293 17:05:55 -235.757534 0.000005 BFGS: 294 17:05:55 -235.757534 0.000003 BFGS: 295 17:05:55 -235.757534 0.000004 BFGS: 296 17:05:56 -235.757534 0.000009 BFGS: 297 17:05:56 -235.757534 0.000011 BFGS: 298 17:05:56 -235.757534 0.000010 BFGS: 299 17:05:56 -235.757534 0.000006 BFGS: 300 17:05:57 -235.757534 0.000005 BFGS: 301 17:05:57 -235.757534 0.000008 BFGS: 302 17:05:57 -235.757534 0.000013 BFGS: 303 17:05:57 -235.757534 0.000012 BFGS: 304 17:05:58 -235.757534 0.000008 BFGS: 305 17:05:58 -235.757534 0.000004 BFGS: 306 17:05:58 -235.757534 0.000006 BFGS: 307 17:05:59 -235.757534 0.000006 BFGS: 308 17:05:59 -235.757534 0.000004 BFGS: 309 17:05:59 -235.757534 0.000003 BFGS: 310 17:06:00 -235.757534 0.000003 BFGS: 311 17:06:00 -235.757534 0.000004 BFGS: 312 17:06:00 -235.757534 0.000004 BFGS: 313 17:06:00 -235.757534 0.000002 BFGS: 314 17:06:00 -235.757534 0.000001 BFGS: 315 17:06:01 -235.757534 0.000001 BFGS: 316 17:06:01 -235.757534 0.000001 BFGS: 317 17:06:01 -235.757534 0.000001 BFGS: 318 17:06:02 -235.757534 0.000001 BFGS: 319 17:06:02 -235.757534 0.000001 BFGS: 320 17:06:03 -235.757534 0.000001 BFGS: 321 17:06:03 -235.757534 0.000001 BFGS: 322 17:06:03 -235.757534 0.000000 BFGS: 323 17:06:04 -235.757534 0.000000 BFGS: 324 17:06:04 -235.757534 0.000000 BFGS: 325 17:06:05 -235.757534 0.000000 BFGS: 326 17:06:05 -235.757534 0.000000 BFGS: 327 17:06:05 -235.757534 0.000000 BFGS: 328 17:06:06 -235.757534 0.000000 BFGS: 329 17:06:06 -235.757534 0.000000 BFGS: 330 17:06:07 -235.757534 0.000000 BFGS: 331 17:06:07 -235.757534 0.000000 BFGS: 332 17:06:07 -235.757534 0.000000 BFGS: 333 17:06:08 -235.757534 0.000000 BFGS: 334 17:06:08 -235.757534 0.000000 BFGS: 335 17:06:09 -235.757534 0.000000 BFGS: 336 17:06:09 -235.757534 0.000000 BFGS: 337 17:06:10 -235.757534 0.000000 BFGS: 338 17:06:10 -235.757534 0.000000 BFGS: 339 17:06:11 -235.757534 0.000000 BFGS: 340 17:06:11 -235.757534 0.000000 BFGS: 341 17:06:11 -235.757534 0.000000 BFGS: 342 17:06:12 -235.757534 0.000000 BFGS: 343 17:06:13 -235.757534 0.000000 BFGS: 344 17:06:13 -235.757534 0.000000 BFGS: 345 17:06:14 -235.757534 0.000000 BFGS: 346 17:06:14 -235.757534 0.000000 BFGS: 347 17:06:14 -235.757534 0.000000 BFGS: 348 17:06:15 -235.757534 0.000000 BFGS: 349 17:06:15 -235.757534 0.000000 BFGS: 350 17:06:15 -235.757534 0.000000 BFGS: 351 17:06:16 -235.757534 0.000000 BFGS: 352 17:06:16 -235.757534 0.000000 BFGS: 353 17:06:16 -235.757534 0.000000 BFGS: 354 17:06:17 -235.757534 0.000000 BFGS: 355 17:06:17 -235.757534 0.000000 BFGS: 356 17:06:17 -235.757534 0.000000 BFGS: 357 17:06:18 -235.757534 0.000000 BFGS: 358 17:06:18 -235.757534 0.000000 BFGS: 359 17:06:18 -235.757534 0.000000 BFGS: 360 17:06:19 -235.757534 0.000000 BFGS: 361 17:06:19 -235.757534 0.000000 BFGS: 362 17:06:19 -235.757534 0.000000 BFGS: 363 17:06:20 -235.757534 0.000000 BFGS: 364 17:06:20 -235.757534 0.000000 BFGS: 365 17:06:20 -235.757534 0.000000 BFGS: 366 17:06:20 -235.757534 0.000000 BFGS: 367 17:06:21 -235.757534 0.000000 BFGS: 368 17:06:21 -235.757534 0.000000 BFGS: 369 17:06:22 -235.757534 0.000000 BFGS: 370 17:06:22 -235.757534 0.000000 BFGS: 371 17:06:22 -235.757534 0.000000 BFGS: 372 17:06:23 -235.757534 0.000000 BFGS: 373 17:06:23 -235.757534 0.000000 BFGS: 374 17:06:23 -235.757534 0.000000 BFGS: 375 17:06:23 -235.757534 0.000000 BFGS: 376 17:06:23 -235.757534 0.000000 BFGS: 377 17:06:24 -235.757534 0.000000 BFGS: 378 17:06:24 -235.757534 0.000000 BFGS: 379 17:06:25 -235.757534 0.000000 BFGS: 380 17:06:25 -235.757534 0.000000 BFGS: 381 17:06:25 -235.757534 0.000000 BFGS: 382 17:06:26 -235.757534 0.000000 BFGS: 383 17:06:26 -235.757534 0.000000 BFGS: 384 17:06:26 -235.757534 0.000000 BFGS: 385 17:06:26 -235.757534 0.000000 BFGS: 386 17:06:27 -235.757534 0.000000 BFGS: 387 17:06:27 -235.757534 0.000000 BFGS: 388 17:06:27 -235.757534 0.000000 BFGS: 389 17:06:27 -235.757534 0.000000 BFGS: 390 17:06:27 -235.757534 0.000000 BFGS: 391 17:06:27 -235.757534 0.000000 BFGS: 392 17:06:27 -235.757534 0.000000 BFGS: 393 17:06:27 -235.757534 0.000000 BFGS: 394 17:06:28 -235.757534 0.000000 BFGS: 395 17:06:28 -235.757534 0.000000 BFGS: 396 17:06:28 -235.757534 0.000000 BFGS: 397 17:06:28 -235.757534 0.000000 BFGS: 398 17:06:28 -235.757534 0.000000 BFGS: 399 17:06:28 -235.757534 0.000000 BFGS: 400 17:06:28 -235.757534 0.000000 BFGS: 401 17:06:28 -235.757534 0.000000 BFGS: 402 17:06:28 -235.757534 0.000000 BFGS: 403 17:06:28 -235.757534 0.000000 BFGS: 404 17:06:28 -235.757534 0.000000 BFGS: 405 17:06:29 -235.757534 0.000000 BFGS: 406 17:06:29 -235.757534 0.000000 BFGS: 407 17:06:29 -235.757534 0.000000 BFGS: 408 17:06:30 -235.757534 0.000000 BFGS: 409 17:06:30 -235.757534 0.000000 BFGS: 410 17:06:30 -235.757534 0.000000 BFGS: 411 17:06:31 -235.757534 0.000000 BFGS: 412 17:06:31 -235.757534 0.000000 BFGS: 413 17:06:31 -235.757534 0.000000 BFGS: 414 17:06:31 -235.757534 0.000000 BFGS: 415 17:06:31 -235.757534 0.000000 BFGS: 416 17:06:31 -235.757534 0.000000 BFGS: 417 17:06:32 -235.757534 0.000000 BFGS: 418 17:06:32 -235.757534 0.000000 BFGS: 419 17:06:32 -235.757534 0.000000 BFGS: 420 17:06:32 -235.757534 0.000000 BFGS: 421 17:06:32 -235.757534 0.000000 BFGS: 422 17:06:33 -235.757534 0.000000 BFGS: 423 17:06:33 -235.757534 0.000000 BFGS: 424 17:06:33 -235.757534 0.000000 BFGS: 425 17:06:33 -235.757534 0.000000 BFGS: 426 17:06:34 -235.757534 0.000000 BFGS: 427 17:06:34 -235.757534 0.000000 BFGS: 428 17:06:34 -235.757534 0.000000 BFGS: 429 17:06:35 -235.757534 0.000000 BFGS: 430 17:06:35 -235.757534 0.000000 BFGS: 431 17:06:36 -235.757534 0.000000 BFGS: 432 17:06:36 -235.757534 0.000000 BFGS: 433 17:06:36 -235.757534 0.000000 BFGS: 434 17:06:37 -235.757534 0.000000 Minimization converged after 434 steps. Maximum force component: 8.364324995927898e-09 eV/Angstrom Maximum stress component: 1.9373893543500054e-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 = [[0.40614797 0.98483763 0.72996616] [0.80464735 0.72514115 0.73265653] [0.90753297 0.69398703 0.4366703 ] [0.67995352 0.87998044 0.5179604 ] [0.16087856 0.98112783 0.27084185] [0.90733092 0.19328866 0.35215283] [0.01242274 0.75030745 0.1064001 ] [0.63131789 0.04080189 0.24272717] [0.8640684 0.92859208 0.22390085] [0.92380611 0.50034583 0.71084267] [0.55887171 0.79667821 0.84713873] [0.17065077 0.09435227 0.75111404] [0.11325508 0.52860522 0.25990428] [0.46782418 0.21280439 0.13020761] [0.02285075 0.28063615 0.85937826] [0.86810907 0.0404916 0.71051244] [0.1281591 0.83283331 0.62000622] [0.12714217 0.32726136 0.53414481] [0.3547024 0.14884449 0.45659399] [0.91329951 0.45088916 0.04306203] [0.42750494 0.9258895 0.04953476] [0.22946807 0.30144482 0.23656857] [0.70906571 0.21114106 0.91789256] [0.22999204 0.67508305 0.933722 ] [0.98404583 0.83502747 0.25750245] [0.77072909 0.01083203 0.33360342] [0.94180017 0.68791521 0.62510309] [0.72379684 0.85860671 0.70253991] [0.06965964 0.60136137 0.08663815] [0.56313653 0.10017009 0.08266537] [0.26543149 0.01491668 0.63904923] [0.05020722 0.1866982 0.71384003] [0.30539706 0.16444506 0.27465591] [0.09347917 0.33930515 0.34547609] [0.40690835 0.8470772 0.88861674] [0.89492666 0.36691025 0.88568044]] cellpar = Cell([[8.901526544074914, -0.21842840431171506, -0.13042260757590993], [-3.460999569481639, 8.07350762164887, 0.1529435839501905], [1.0632421983963871, 1.9632995044296941, 7.949144562269727]]) forces = [[ 2.49782864e-09 -4.03495849e-10 -2.43613717e-09] [ 6.02029398e-10 5.15070211e-09 -2.98480238e-09] [ 2.13696564e-09 1.73483366e-09 -3.49717289e-10] [-6.68071587e-09 -1.15701540e-09 -3.25391571e-09] [-1.97635850e-09 3.34528691e-10 9.98986628e-10] [-2.47926777e-09 -3.16041879e-09 -1.41087413e-09] [ 7.55584482e-10 2.51273229e-09 -5.98892210e-10] [-3.10060628e-09 -2.88520812e-09 -1.61214525e-09] [-3.04264914e-09 -3.66899078e-09 -3.10996749e-09] [-4.67652872e-09 4.70065128e-09 6.47821751e-09] [ 3.06128987e-09 -2.06522399e-09 2.93469951e-09] [ 1.96128272e-09 4.23853674e-09 2.21699407e-09] [ 1.40196074e-09 -2.94537921e-10 4.34794281e-09] [-9.25849553e-11 -1.48902890e-09 7.40789812e-10] [ 1.58795393e-09 3.65687223e-09 -5.03034155e-09] [-3.54313108e-09 2.21210897e-09 -2.30782638e-09] [-1.38791019e-09 2.10809492e-09 6.29054726e-09] [ 2.06289977e-10 -4.52990135e-09 6.78727171e-10] [ 2.44438467e-09 -2.04726396e-09 -3.64650277e-10] [ 5.62713171e-09 -5.08678653e-10 4.89222747e-09] [-5.41209746e-10 -1.06196049e-09 -1.26426881e-09] [-1.49145512e-09 -2.88103093e-09 -9.28746918e-10] [ 3.40562421e-09 1.82964412e-09 -3.63554981e-10] [ 4.33392115e-09 -2.17327556e-09 1.53148479e-09] [ 1.42644684e-09 -1.64783434e-09 -6.70167877e-10] [-5.08578939e-09 -1.97226850e-09 -3.45589372e-09] [-5.33532433e-10 2.84320914e-09 -1.25913477e-09] [-3.47292976e-09 1.94462971e-09 -4.87644634e-09] [-2.09386529e-11 -1.77190873e-09 2.72240252e-09] [ 3.66500132e-09 3.00203476e-09 -4.83865156e-09] [ 1.71350044e-09 2.35881754e-09 3.39961978e-09] [ 3.23016005e-09 -6.49570086e-09 -3.33513910e-09] [-3.01387398e-09 6.18065310e-10 1.68789622e-09] [ 1.98843770e-09 -5.12200200e-09 2.21883943e-09] [ 1.75777782e-09 4.84851126e-10 -5.05242866e-09] [-2.66407137e-09 5.60542382e-09 8.36432500e-09]] stress = [ 3.69274303e-11 1.82935281e-10 1.93738935e-10 -2.27331055e-11 4.31307372e-11 -3.00861212e-11] energy per atom = -6.4528137577399125 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0