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_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 17:04:03 -55.722343 0.535788 BFGS: 1 17:04:03 -55.765868 0.452322 BFGS: 2 17:04:03 -55.854814 0.263993 BFGS: 3 17:04:03 -55.863223 0.258732 BFGS: 4 17:04:03 -55.900805 0.161958 BFGS: 5 17:04:03 -55.906026 0.143859 BFGS: 6 17:04:03 -55.912427 0.114802 BFGS: 7 17:04:04 -55.916612 0.111492 BFGS: 8 17:04:04 -55.920206 0.107074 BFGS: 9 17:04:04 -55.922404 0.103935 BFGS: 10 17:04:04 -55.926039 0.104882 BFGS: 11 17:04:04 -55.931159 0.110016 BFGS: 12 17:04:04 -55.937028 0.121231 BFGS: 13 17:04:05 -55.942292 0.167703 BFGS: 14 17:04:05 -55.948243 0.182422 BFGS: 15 17:04:05 -55.956313 0.163571 BFGS: 16 17:04:05 -55.964999 0.155973 BFGS: 17 17:04:05 -55.972737 0.132472 BFGS: 18 17:04:06 -55.977183 0.094227 BFGS: 19 17:04:06 -55.979455 0.089052 BFGS: 20 17:04:06 -55.982049 0.068192 BFGS: 21 17:04:06 -55.984386 0.067061 BFGS: 22 17:04:06 -55.986436 0.071837 BFGS: 23 17:04:06 -55.988243 0.083058 BFGS: 24 17:04:06 -55.990271 0.077545 BFGS: 25 17:04:06 -55.992254 0.066391 BFGS: 26 17:04:07 -55.993726 0.062068 BFGS: 27 17:04:07 -55.994693 0.056032 BFGS: 28 17:04:07 -55.995622 0.053621 BFGS: 29 17:04:07 -55.996797 0.050464 BFGS: 30 17:04:07 -55.997893 0.049960 BFGS: 31 17:04:07 -55.998575 0.045034 BFGS: 32 17:04:07 -55.998997 0.042876 BFGS: 33 17:04:07 -55.999417 0.037496 BFGS: 34 17:04:08 -55.999886 0.029362 BFGS: 35 17:04:08 -56.000274 0.029846 BFGS: 36 17:04:08 -56.000529 0.030475 BFGS: 37 17:04:08 -56.000736 0.027020 BFGS: 38 17:04:08 -56.000972 0.026674 BFGS: 39 17:04:08 -56.001228 0.027301 BFGS: 40 17:04:08 -56.001482 0.028689 BFGS: 41 17:04:09 -56.001749 0.031334 BFGS: 42 17:04:09 -56.002056 0.034418 BFGS: 43 17:04:09 -56.002367 0.028643 BFGS: 44 17:04:09 -56.002605 0.022733 BFGS: 45 17:04:10 -56.002770 0.020900 BFGS: 46 17:04:10 -56.002915 0.017776 BFGS: 47 17:04:10 -56.003067 0.019720 BFGS: 48 17:04:10 -56.003208 0.023312 BFGS: 49 17:04:10 -56.003339 0.023720 BFGS: 50 17:04:10 -56.003491 0.020347 BFGS: 51 17:04:10 -56.003685 0.020747 BFGS: 52 17:04:10 -56.003880 0.019268 BFGS: 53 17:04:10 -56.004016 0.018293 BFGS: 54 17:04:10 -56.004103 0.016974 BFGS: 55 17:04:11 -56.004188 0.016036 BFGS: 56 17:04:11 -56.004290 0.016690 BFGS: 57 17:04:11 -56.004383 0.016973 BFGS: 58 17:04:11 -56.004453 0.016507 BFGS: 59 17:04:11 -56.004516 0.017579 BFGS: 60 17:04:11 -56.004593 0.015270 BFGS: 61 17:04:12 -56.004679 0.018413 BFGS: 62 17:04:12 -56.004751 0.017358 BFGS: 63 17:04:12 -56.004809 0.014021 BFGS: 64 17:04:12 -56.004870 0.013411 BFGS: 65 17:04:12 -56.004942 0.013283 BFGS: 66 17:04:12 -56.005008 0.013515 BFGS: 67 17:04:13 -56.005052 0.012368 BFGS: 68 17:04:13 -56.005082 0.010012 BFGS: 69 17:04:13 -56.005111 0.009383 BFGS: 70 17:04:13 -56.005140 0.008053 BFGS: 71 17:04:14 -56.005161 0.006426 BFGS: 72 17:04:14 -56.005178 0.006595 BFGS: 73 17:04:14 -56.005195 0.007027 BFGS: 74 17:04:14 -56.005215 0.007715 BFGS: 75 17:04:14 -56.005236 0.007939 BFGS: 76 17:04:14 -56.005256 0.007333 BFGS: 77 17:04:14 -56.005279 0.007262 BFGS: 78 17:04:14 -56.005308 0.008332 BFGS: 79 17:04:14 -56.005341 0.008561 BFGS: 80 17:04:14 -56.005369 0.007579 BFGS: 81 17:04:14 -56.005391 0.006976 BFGS: 82 17:04:15 -56.005416 0.007715 BFGS: 83 17:04:15 -56.005447 0.008894 BFGS: 84 17:04:15 -56.005482 0.010090 BFGS: 85 17:04:15 -56.005517 0.010774 BFGS: 86 17:04:15 -56.005553 0.010702 BFGS: 87 17:04:15 -56.005594 0.009127 BFGS: 88 17:04:15 -56.005637 0.010616 BFGS: 89 17:04:15 -56.005671 0.010514 BFGS: 90 17:04:15 -56.005698 0.009293 BFGS: 91 17:04:16 -56.005724 0.008447 BFGS: 92 17:04:16 -56.005752 0.009672 BFGS: 93 17:04:16 -56.005779 0.007928 BFGS: 94 17:04:16 -56.005800 0.007421 BFGS: 95 17:04:16 -56.005818 0.008251 BFGS: 96 17:04:16 -56.005837 0.007446 BFGS: 97 17:04:16 -56.005856 0.006228 BFGS: 98 17:04:16 -56.005871 0.006571 BFGS: 99 17:04:16 -56.005884 0.006725 BFGS: 100 17:04:16 -56.005897 0.006375 BFGS: 101 17:04:16 -56.005912 0.006557 BFGS: 102 17:04:16 -56.005924 0.005288 BFGS: 103 17:04:17 -56.005931 0.004291 BFGS: 104 17:04:17 -56.005937 0.004011 BFGS: 105 17:04:17 -56.005943 0.003987 BFGS: 106 17:04:17 -56.005948 0.003708 BFGS: 107 17:04:17 -56.005954 0.004132 BFGS: 108 17:04:17 -56.005959 0.004113 BFGS: 109 17:04:17 -56.005964 0.004453 BFGS: 110 17:04:17 -56.005970 0.003758 BFGS: 111 17:04:17 -56.005975 0.003094 BFGS: 112 17:04:17 -56.005978 0.003815 BFGS: 113 17:04:17 -56.005982 0.003789 BFGS: 114 17:04:17 -56.005987 0.003380 BFGS: 115 17:04:17 -56.005991 0.003173 BFGS: 116 17:04:18 -56.005995 0.002897 BFGS: 117 17:04:18 -56.005998 0.003337 BFGS: 118 17:04:18 -56.006002 0.003438 BFGS: 119 17:04:18 -56.006006 0.003083 BFGS: 120 17:04:18 -56.006009 0.002742 BFGS: 121 17:04:18 -56.006011 0.002507 BFGS: 122 17:04:18 -56.006014 0.003126 BFGS: 123 17:04:18 -56.006019 0.003986 BFGS: 124 17:04:18 -56.006025 0.004269 BFGS: 125 17:04:18 -56.006030 0.004212 BFGS: 126 17:04:18 -56.006035 0.003657 BFGS: 127 17:04:18 -56.006041 0.004439 BFGS: 128 17:04:18 -56.006048 0.005002 BFGS: 129 17:04:18 -56.006058 0.004290 BFGS: 130 17:04:19 -56.006066 0.004721 BFGS: 131 17:04:19 -56.006074 0.004997 BFGS: 132 17:04:19 -56.006082 0.005414 BFGS: 133 17:04:19 -56.006092 0.005431 BFGS: 134 17:04:19 -56.006101 0.004961 BFGS: 135 17:04:19 -56.006110 0.006113 BFGS: 136 17:04:19 -56.006119 0.005798 BFGS: 137 17:04:19 -56.006129 0.005447 BFGS: 138 17:04:20 -56.006140 0.006174 BFGS: 139 17:04:20 -56.006150 0.006112 BFGS: 140 17:04:20 -56.006158 0.004898 BFGS: 141 17:04:20 -56.006167 0.005570 BFGS: 142 17:04:20 -56.006176 0.005451 BFGS: 143 17:04:20 -56.006184 0.005798 BFGS: 144 17:04:20 -56.006191 0.005179 BFGS: 145 17:04:21 -56.006199 0.004894 BFGS: 146 17:04:21 -56.006209 0.005175 BFGS: 147 17:04:21 -56.006218 0.004508 BFGS: 148 17:04:21 -56.006225 0.004417 BFGS: 149 17:04:21 -56.006229 0.003531 BFGS: 150 17:04:21 -56.006233 0.003051 BFGS: 151 17:04:21 -56.006237 0.002747 BFGS: 152 17:04:22 -56.006240 0.002485 BFGS: 153 17:04:22 -56.006242 0.002780 BFGS: 154 17:04:22 -56.006245 0.003069 BFGS: 155 17:04:22 -56.006247 0.002548 BFGS: 156 17:04:22 -56.006249 0.002455 BFGS: 157 17:04:22 -56.006251 0.002437 BFGS: 158 17:04:22 -56.006252 0.002483 BFGS: 159 17:04:23 -56.006255 0.003249 BFGS: 160 17:04:23 -56.006258 0.003093 BFGS: 161 17:04:23 -56.006262 0.003116 BFGS: 162 17:04:23 -56.006266 0.003054 BFGS: 163 17:04:23 -56.006269 0.003386 BFGS: 164 17:04:23 -56.006274 0.003269 BFGS: 165 17:04:23 -56.006280 0.004200 BFGS: 166 17:04:23 -56.006287 0.004725 BFGS: 167 17:04:24 -56.006294 0.004675 BFGS: 168 17:04:24 -56.006301 0.004664 BFGS: 169 17:04:24 -56.006309 0.005461 BFGS: 170 17:04:24 -56.006317 0.005208 BFGS: 171 17:04:24 -56.006324 0.004282 BFGS: 172 17:04:24 -56.006332 0.004819 BFGS: 173 17:04:24 -56.006343 0.006155 BFGS: 174 17:04:24 -56.006356 0.006423 BFGS: 175 17:04:25 -56.006367 0.005989 BFGS: 176 17:04:25 -56.006376 0.005430 BFGS: 177 17:04:25 -56.006384 0.005712 BFGS: 178 17:04:25 -56.006392 0.006274 BFGS: 179 17:04:25 -56.006401 0.005942 BFGS: 180 17:04:25 -56.006408 0.005057 BFGS: 181 17:04:26 -56.006413 0.004114 BFGS: 182 17:04:26 -56.006419 0.004301 BFGS: 183 17:04:26 -56.006426 0.004116 BFGS: 184 17:04:26 -56.006432 0.003217 BFGS: 185 17:04:26 -56.006436 0.003445 BFGS: 186 17:04:26 -56.006439 0.003216 BFGS: 187 17:04:26 -56.006443 0.003065 BFGS: 188 17:04:26 -56.006447 0.003741 BFGS: 189 17:04:27 -56.006450 0.003255 BFGS: 190 17:04:27 -56.006453 0.003017 BFGS: 191 17:04:27 -56.006455 0.002735 BFGS: 192 17:04:27 -56.006458 0.001935 BFGS: 193 17:04:27 -56.006459 0.001987 BFGS: 194 17:04:28 -56.006461 0.002070 BFGS: 195 17:04:28 -56.006463 0.002047 BFGS: 196 17:04:28 -56.006465 0.002380 BFGS: 197 17:04:28 -56.006468 0.002626 BFGS: 198 17:04:28 -56.006470 0.002787 BFGS: 199 17:04:28 -56.006472 0.002801 BFGS: 200 17:04:28 -56.006474 0.002620 BFGS: 201 17:04:28 -56.006476 0.002201 BFGS: 202 17:04:29 -56.006479 0.002153 BFGS: 203 17:04:29 -56.006480 0.002428 BFGS: 204 17:04:29 -56.006482 0.002477 BFGS: 205 17:04:29 -56.006483 0.002283 BFGS: 206 17:04:29 -56.006485 0.001884 BFGS: 207 17:04:30 -56.006486 0.001851 BFGS: 208 17:04:30 -56.006487 0.001658 BFGS: 209 17:04:30 -56.006488 0.001611 BFGS: 210 17:04:30 -56.006489 0.001452 BFGS: 211 17:04:30 -56.006490 0.002017 BFGS: 212 17:04:31 -56.006492 0.002462 BFGS: 213 17:04:31 -56.006493 0.002314 BFGS: 214 17:04:31 -56.006495 0.002019 BFGS: 215 17:04:31 -56.006497 0.002136 BFGS: 216 17:04:31 -56.006499 0.001766 BFGS: 217 17:04:32 -56.006500 0.001884 BFGS: 218 17:04:32 -56.006501 0.001595 BFGS: 219 17:04:32 -56.006502 0.001383 BFGS: 220 17:04:32 -56.006503 0.001550 BFGS: 221 17:04:32 -56.006504 0.001935 BFGS: 222 17:04:32 -56.006505 0.001764 BFGS: 223 17:04:32 -56.006506 0.001421 BFGS: 224 17:04:32 -56.006507 0.001505 BFGS: 225 17:04:33 -56.006507 0.001431 BFGS: 226 17:04:33 -56.006508 0.001510 BFGS: 227 17:04:33 -56.006508 0.001276 BFGS: 228 17:04:33 -56.006509 0.001246 BFGS: 229 17:04:33 -56.006510 0.001349 BFGS: 230 17:04:33 -56.006510 0.001212 BFGS: 231 17:04:33 -56.006511 0.001411 BFGS: 232 17:04:33 -56.006512 0.001206 BFGS: 233 17:04:34 -56.006513 0.001361 BFGS: 234 17:04:34 -56.006514 0.001879 BFGS: 235 17:04:34 -56.006514 0.001962 BFGS: 236 17:04:34 -56.006515 0.001569 BFGS: 237 17:04:34 -56.006517 0.001554 BFGS: 238 17:04:34 -56.006518 0.001434 BFGS: 239 17:04:34 -56.006519 0.001403 BFGS: 240 17:04:35 -56.006519 0.001340 BFGS: 241 17:04:35 -56.006520 0.001234 BFGS: 242 17:04:35 -56.006521 0.001190 BFGS: 243 17:04:35 -56.006522 0.001428 BFGS: 244 17:04:35 -56.006522 0.001407 BFGS: 245 17:04:35 -56.006523 0.001059 BFGS: 246 17:04:35 -56.006523 0.000766 BFGS: 247 17:04:35 -56.006523 0.000550 BFGS: 248 17:04:35 -56.006523 0.000532 BFGS: 249 17:04:36 -56.006524 0.000489 BFGS: 250 17:04:36 -56.006524 0.000428 BFGS: 251 17:04:36 -56.006524 0.000393 BFGS: 252 17:04:36 -56.006524 0.000500 BFGS: 253 17:04:36 -56.006524 0.000465 BFGS: 254 17:04:36 -56.006524 0.000410 BFGS: 255 17:04:36 -56.006524 0.000374 BFGS: 256 17:04:36 -56.006524 0.000343 BFGS: 257 17:04:36 -56.006524 0.000324 BFGS: 258 17:04:36 -56.006524 0.000227 BFGS: 259 17:04:36 -56.006524 0.000231 BFGS: 260 17:04:36 -56.006524 0.000248 BFGS: 261 17:04:37 -56.006524 0.000305 BFGS: 262 17:04:37 -56.006524 0.000385 BFGS: 263 17:04:37 -56.006524 0.000375 BFGS: 264 17:04:37 -56.006524 0.000268 BFGS: 265 17:04:37 -56.006525 0.000273 BFGS: 266 17:04:37 -56.006525 0.000282 BFGS: 267 17:04:37 -56.006525 0.000236 BFGS: 268 17:04:37 -56.006525 0.000180 BFGS: 269 17:04:37 -56.006525 0.000181 BFGS: 270 17:04:37 -56.006525 0.000224 BFGS: 271 17:04:37 -56.006525 0.000192 BFGS: 272 17:04:37 -56.006525 0.000143 BFGS: 273 17:04:37 -56.006525 0.000174 BFGS: 274 17:04:38 -56.006525 0.000240 BFGS: 275 17:04:38 -56.006525 0.000266 BFGS: 276 17:04:38 -56.006525 0.000271 BFGS: 277 17:04:38 -56.006525 0.000256 BFGS: 278 17:04:38 -56.006525 0.000188 BFGS: 279 17:04:38 -56.006525 0.000209 BFGS: 280 17:04:38 -56.006525 0.000173 BFGS: 281 17:04:38 -56.006525 0.000184 BFGS: 282 17:04:38 -56.006525 0.000178 BFGS: 283 17:04:38 -56.006525 0.000170 BFGS: 284 17:04:38 -56.006525 0.000145 BFGS: 285 17:04:38 -56.006525 0.000128 BFGS: 286 17:04:38 -56.006525 0.000133 BFGS: 287 17:04:38 -56.006525 0.000137 BFGS: 288 17:04:39 -56.006525 0.000127 BFGS: 289 17:04:39 -56.006525 0.000096 BFGS: 290 17:04:39 -56.006525 0.000076 BFGS: 291 17:04:39 -56.006525 0.000061 BFGS: 292 17:04:39 -56.006525 0.000064 BFGS: 293 17:04:39 -56.006525 0.000057 BFGS: 294 17:04:39 -56.006525 0.000044 BFGS: 295 17:04:39 -56.006525 0.000031 BFGS: 296 17:04:39 -56.006525 0.000025 BFGS: 297 17:04:39 -56.006525 0.000025 BFGS: 298 17:04:39 -56.006525 0.000024 BFGS: 299 17:04:39 -56.006525 0.000024 BFGS: 300 17:04:40 -56.006525 0.000024 BFGS: 301 17:04:40 -56.006525 0.000023 BFGS: 302 17:04:40 -56.006525 0.000024 BFGS: 303 17:04:40 -56.006525 0.000022 BFGS: 304 17:04:40 -56.006525 0.000024 BFGS: 305 17:04:40 -56.006525 0.000023 BFGS: 306 17:04:40 -56.006525 0.000024 BFGS: 307 17:04:40 -56.006525 0.000022 BFGS: 308 17:04:40 -56.006525 0.000026 BFGS: 309 17:04:40 -56.006525 0.000027 BFGS: 310 17:04:40 -56.006525 0.000028 BFGS: 311 17:04:40 -56.006525 0.000029 BFGS: 312 17:04:40 -56.006525 0.000027 BFGS: 313 17:04:41 -56.006525 0.000028 BFGS: 314 17:04:41 -56.006525 0.000028 BFGS: 315 17:04:41 -56.006525 0.000025 BFGS: 316 17:04:41 -56.006525 0.000028 BFGS: 317 17:04:41 -56.006525 0.000026 BFGS: 318 17:04:41 -56.006525 0.000029 BFGS: 319 17:04:41 -56.006525 0.000033 BFGS: 320 17:04:41 -56.006525 0.000034 BFGS: 321 17:04:42 -56.006525 0.000033 BFGS: 322 17:04:42 -56.006525 0.000023 BFGS: 323 17:04:42 -56.006525 0.000018 BFGS: 324 17:04:42 -56.006525 0.000014 BFGS: 325 17:04:42 -56.006525 0.000013 BFGS: 326 17:04:42 -56.006525 0.000012 BFGS: 327 17:04:42 -56.006525 0.000008 BFGS: 328 17:04:42 -56.006525 0.000008 BFGS: 329 17:04:42 -56.006525 0.000007 BFGS: 330 17:04:42 -56.006525 0.000007 BFGS: 331 17:04:43 -56.006525 0.000010 BFGS: 332 17:04:43 -56.006525 0.000009 BFGS: 333 17:04:43 -56.006525 0.000006 BFGS: 334 17:04:43 -56.006525 0.000004 BFGS: 335 17:04:43 -56.006525 0.000003 BFGS: 336 17:04:43 -56.006525 0.000003 BFGS: 337 17:04:43 -56.006525 0.000003 BFGS: 338 17:04:43 -56.006525 0.000003 BFGS: 339 17:04:43 -56.006525 0.000003 BFGS: 340 17:04:43 -56.006525 0.000002 BFGS: 341 17:04:43 -56.006525 0.000002 BFGS: 342 17:04:43 -56.006525 0.000001 BFGS: 343 17:04:43 -56.006525 0.000001 BFGS: 344 17:04:43 -56.006525 0.000001 BFGS: 345 17:04:43 -56.006525 0.000001 BFGS: 346 17:04:44 -56.006525 0.000001 BFGS: 347 17:04:44 -56.006525 0.000001 BFGS: 348 17:04:44 -56.006525 0.000001 BFGS: 349 17:04:44 -56.006525 0.000000 BFGS: 350 17:04:44 -56.006525 0.000000 BFGS: 351 17:04:44 -56.006525 0.000000 BFGS: 352 17:04:44 -56.006525 0.000000 BFGS: 353 17:04:44 -56.006525 0.000000 BFGS: 354 17:04:44 -56.006525 0.000000 BFGS: 355 17:04:44 -56.006525 0.000000 BFGS: 356 17:04:44 -56.006525 0.000000 BFGS: 357 17:04:44 -56.006525 0.000000 BFGS: 358 17:04:44 -56.006525 0.000000 BFGS: 359 17:04:45 -56.006525 0.000000 BFGS: 360 17:04:45 -56.006525 0.000000 BFGS: 361 17:04:45 -56.006525 0.000000 BFGS: 362 17:04:45 -56.006525 0.000000 BFGS: 363 17:04:46 -56.006525 0.000000 BFGS: 364 17:04:46 -56.006525 0.000000 BFGS: 365 17:04:46 -56.006525 0.000000 BFGS: 366 17:04:47 -56.006525 0.000000 BFGS: 367 17:04:47 -56.006525 0.000000 BFGS: 368 17:04:47 -56.006525 0.000000 BFGS: 369 17:04:48 -56.006525 0.000000 BFGS: 370 17:04:48 -56.006525 0.000000 BFGS: 371 17:04:48 -56.006525 0.000000 BFGS: 372 17:04:48 -56.006525 0.000000 BFGS: 373 17:04:48 -56.006525 0.000000 BFGS: 374 17:04:48 -56.006525 0.000000 BFGS: 375 17:04:48 -56.006525 0.000000 BFGS: 376 17:04:48 -56.006525 0.000000 BFGS: 377 17:04:49 -56.006525 0.000000 BFGS: 378 17:04:49 -56.006525 0.000000 BFGS: 379 17:04:49 -56.006525 0.000000 BFGS: 380 17:04:49 -56.006525 0.000000 BFGS: 381 17:04:49 -56.006525 0.000000 BFGS: 382 17:04:49 -56.006525 0.000000 BFGS: 383 17:04:49 -56.006525 0.000000 BFGS: 384 17:04:49 -56.006525 0.000000 BFGS: 385 17:04:49 -56.006525 0.000000 BFGS: 386 17:04:49 -56.006525 0.000000 BFGS: 387 17:04:50 -56.006525 0.000000 BFGS: 388 17:04:50 -56.006525 0.000000 BFGS: 389 17:04:50 -56.006525 0.000000 BFGS: 390 17:04:50 -56.006525 0.000000 BFGS: 391 17:04:50 -56.006525 0.000000 BFGS: 392 17:04:50 -56.006525 0.000000 BFGS: 393 17:04:50 -56.006525 0.000000 BFGS: 394 17:04:50 -56.006525 0.000000 BFGS: 395 17:04:50 -56.006525 0.000000 BFGS: 396 17:04:50 -56.006525 0.000000 BFGS: 397 17:04:50 -56.006525 0.000000 BFGS: 398 17:04:51 -56.006525 0.000000 BFGS: 399 17:04:51 -56.006525 0.000000 BFGS: 400 17:04:51 -56.006525 0.000000 BFGS: 401 17:04:51 -56.006525 0.000000 BFGS: 402 17:04:51 -56.006525 0.000000 BFGS: 403 17:04:51 -56.006525 0.000000 BFGS: 404 17:04:51 -56.006525 0.000000 BFGS: 405 17:04:51 -56.006525 0.000000 BFGS: 406 17:04:51 -56.006525 0.000000 BFGS: 407 17:04:51 -56.006525 0.000000 BFGS: 408 17:04:51 -56.006525 0.000000 BFGS: 409 17:04:51 -56.006525 0.000000 BFGS: 410 17:04:52 -56.006525 0.000000 BFGS: 411 17:04:52 -56.006525 0.000000 BFGS: 412 17:04:52 -56.006525 0.000000 BFGS: 413 17:04:52 -56.006525 0.000000 BFGS: 414 17:04:52 -56.006525 0.000000 BFGS: 415 17:04:52 -56.006525 0.000000 BFGS: 416 17:04:52 -56.006525 0.000000 BFGS: 417 17:04:52 -56.006525 0.000000 BFGS: 418 17:04:52 -56.006525 0.000000 BFGS: 419 17:04:52 -56.006525 0.000000 BFGS: 420 17:04:53 -56.006525 0.000000 BFGS: 421 17:04:53 -56.006525 0.000000 BFGS: 422 17:04:53 -56.006525 0.000000 BFGS: 423 17:04:53 -56.006525 0.000000 BFGS: 424 17:04:53 -56.006525 0.000000 BFGS: 425 17:04:53 -56.006525 0.000000 BFGS: 426 17:04:53 -56.006525 0.000000 BFGS: 427 17:04:53 -56.006525 0.000000 BFGS: 428 17:04:53 -56.006525 0.000000 BFGS: 429 17:04:54 -56.006525 0.000000 BFGS: 430 17:04:54 -56.006525 0.000000 BFGS: 431 17:04:54 -56.006525 0.000000 BFGS: 432 17:04:54 -56.006525 0.000000 BFGS: 433 17:04:54 -56.006525 0.000000 BFGS: 434 17:04:54 -56.006525 0.000000 BFGS: 435 17:04:55 -56.006525 0.000000 BFGS: 436 17:04:55 -56.006525 0.000000 BFGS: 437 17:04:55 -56.006525 0.000000 BFGS: 438 17:04:55 -56.006525 0.000000 BFGS: 439 17:04:55 -56.006525 0.000000 BFGS: 440 17:04:55 -56.006525 0.000000 BFGS: 441 17:04:56 -56.006525 0.000000 BFGS: 442 17:04:56 -56.006525 0.000000 BFGS: 443 17:04:56 -56.006525 0.000000 BFGS: 444 17:04:56 -56.006525 0.000000 BFGS: 445 17:04:56 -56.006525 0.000000 BFGS: 446 17:04:56 -56.006525 0.000000 BFGS: 447 17:04:56 -56.006525 0.000000 BFGS: 448 17:04:57 -56.006525 0.000000 BFGS: 449 17:04:57 -56.006525 0.000000 BFGS: 450 17:04:57 -56.006525 0.000000 BFGS: 451 17:04:57 -56.006525 0.000000 BFGS: 452 17:04:57 -56.006525 0.000000 BFGS: 453 17:04:57 -56.006525 0.000000 BFGS: 454 17:04:57 -56.006525 0.000000 BFGS: 455 17:04:57 -56.006525 0.000000 BFGS: 456 17:04:58 -56.006525 0.000000 BFGS: 457 17:04:58 -56.006525 0.000000 BFGS: 458 17:04:58 -56.006525 0.000000 BFGS: 459 17:04:58 -56.006525 0.000000 BFGS: 460 17:04:58 -56.006525 0.000000 BFGS: 461 17:04:58 -56.006525 0.000000 BFGS: 462 17:04:58 -56.006525 0.000000 BFGS: 463 17:04:58 -56.006525 0.000000 BFGS: 464 17:04:58 -56.006525 0.000000 BFGS: 465 17:04:58 -56.006525 0.000000 BFGS: 466 17:04:58 -56.006525 0.000000 BFGS: 467 17:04:59 -56.006525 0.000000 BFGS: 468 17:04:59 -56.006525 0.000000 BFGS: 469 17:04:59 -56.006525 0.000000 BFGS: 470 17:04:59 -56.006525 0.000000 BFGS: 471 17:04:59 -56.006525 0.000000 BFGS: 472 17:04:59 -56.006525 0.000000 BFGS: 473 17:04:59 -56.006525 0.000000 BFGS: 474 17:04:59 -56.006525 0.000000 BFGS: 475 17:04:59 -56.006525 0.000000 BFGS: 476 17:04:59 -56.006525 0.000000 BFGS: 477 17:04:59 -56.006525 0.000000 BFGS: 478 17:04:59 -56.006525 0.000000 BFGS: 479 17:04:59 -56.006525 0.000000 BFGS: 480 17:05:00 -56.006525 0.000000 BFGS: 481 17:05:00 -56.006525 0.000000 BFGS: 482 17:05:00 -56.006525 0.000000 BFGS: 483 17:05:00 -56.006525 0.000000 BFGS: 484 17:05:00 -56.006525 0.000000 BFGS: 485 17:05:00 -56.006525 0.000000 BFGS: 486 17:05:00 -56.006525 0.000000 BFGS: 487 17:05:00 -56.006525 0.000000 BFGS: 488 17:05:00 -56.006525 0.000000 BFGS: 489 17:05:00 -56.006525 0.000000 BFGS: 490 17:05:00 -56.006525 0.000000 BFGS: 491 17:05:00 -56.006525 0.000000 BFGS: 492 17:05:00 -56.006525 0.000000 BFGS: 493 17:05:01 -56.006525 0.000000 BFGS: 494 17:05:01 -56.006525 0.000000 BFGS: 495 17:05:01 -56.006525 0.000000 BFGS: 496 17:05:01 -56.006525 0.000000 BFGS: 497 17:05:01 -56.006525 0.000000 BFGS: 498 17:05:01 -56.006525 0.000000 BFGS: 499 17:05:01 -56.006525 0.000000 BFGS: 500 17:05:01 -56.006525 0.000000 BFGS: 501 17:05:01 -56.006525 0.000000 BFGS: 502 17:05:01 -56.006525 0.000000 BFGS: 503 17:05:01 -56.006525 0.000000 BFGS: 504 17:05:01 -56.006525 0.000000 BFGS: 505 17:05:01 -56.006525 0.000000 BFGS: 506 17:05:01 -56.006525 0.000000 BFGS: 507 17:05:02 -56.006525 0.000000 BFGS: 508 17:05:02 -56.006525 0.000000 BFGS: 509 17:05:02 -56.006525 0.000000 BFGS: 510 17:05:02 -56.006525 0.000000 BFGS: 511 17:05:02 -56.006525 0.000000 BFGS: 512 17:05:02 -56.006525 0.000000 BFGS: 513 17:05:02 -56.006525 0.000000 BFGS: 514 17:05:02 -56.006525 0.000000 BFGS: 515 17:05:02 -56.006525 0.000000 BFGS: 516 17:05:03 -56.006525 0.000000 BFGS: 517 17:05:03 -56.006525 0.000000 BFGS: 518 17:05:03 -56.006525 0.000000 BFGS: 519 17:05:03 -56.006525 0.000000 BFGS: 520 17:05:03 -56.006525 0.000000 BFGS: 521 17:05:03 -56.006525 0.000000 BFGS: 522 17:05:03 -56.006525 0.000000 BFGS: 523 17:05:03 -56.006525 0.000000 BFGS: 524 17:05:03 -56.006525 0.000000 BFGS: 525 17:05:03 -56.006525 0.000000 BFGS: 526 17:05:03 -56.006525 0.000000 BFGS: 527 17:05:03 -56.006525 0.000000 BFGS: 528 17:05:03 -56.006525 0.000000 BFGS: 529 17:05:04 -56.006525 0.000000 BFGS: 530 17:05:04 -56.006525 0.000000 BFGS: 531 17:05:04 -56.006525 0.000000 BFGS: 532 17:05:04 -56.006525 0.000000 BFGS: 533 17:05:04 -56.006525 0.000000 BFGS: 534 17:05:04 -56.006525 0.000000 BFGS: 535 17:05:04 -56.006525 0.000000 BFGS: 536 17:05:04 -56.006525 0.000000 BFGS: 537 17:05:04 -56.006525 0.000000 BFGS: 538 17:05:04 -56.006525 0.000000 BFGS: 539 17:05:04 -56.006525 0.000000 BFGS: 540 17:05:04 -56.006525 0.000000 BFGS: 541 17:05:04 -56.006525 0.000000 BFGS: 542 17:05:04 -56.006525 0.000000 BFGS: 543 17:05:04 -56.006525 0.000000 BFGS: 544 17:05:04 -56.006525 0.000000 BFGS: 545 17:05:05 -56.006525 0.000000 BFGS: 546 17:05:05 -56.006525 0.000000 BFGS: 547 17:05:05 -56.006525 0.000000 BFGS: 548 17:05:05 -56.006525 0.000000 BFGS: 549 17:05:05 -56.006525 0.000000 BFGS: 550 17:05:05 -56.006525 0.000000 BFGS: 551 17:05:05 -56.006525 0.000000 BFGS: 552 17:05:06 -56.006525 0.000000 BFGS: 553 17:05:06 -56.006525 0.000000 BFGS: 554 17:05:06 -56.006525 0.000000 BFGS: 555 17:05:06 -56.006525 0.000000 BFGS: 556 17:05:06 -56.006525 0.000000 BFGS: 557 17:05:07 -56.006525 0.000000 BFGS: 558 17:05:07 -56.006525 0.000000 BFGS: 559 17:05:07 -56.006525 0.000000 BFGS: 560 17:05:07 -56.006525 0.000000 BFGS: 561 17:05:07 -56.006525 0.000000 BFGS: 562 17:05:07 -56.006525 0.000000 BFGS: 563 17:05:07 -56.006525 0.000000 BFGS: 564 17:05:07 -56.006525 0.000000 BFGS: 565 17:05:08 -56.006525 0.000000 BFGS: 566 17:05:08 -56.006525 0.000000 BFGS: 567 17:05:08 -56.006525 0.000000 BFGS: 568 17:05:08 -56.006525 0.000000 BFGS: 569 17:05:08 -56.006525 0.000000 BFGS: 570 17:05:08 -56.006525 0.000000 BFGS: 571 17:05:09 -56.006525 0.000000 BFGS: 572 17:05:09 -56.006525 0.000000 Minimization converged after 572 steps. Maximum force component: 9.930239487342117e-09 eV/Angstrom Maximum stress component: 3.779819469363571e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.33384214 0.99816587 0.78850799] [0.78671406 0.7819949 0.70299609] [0.93453496 0.70039873 0.47445545] [0.7051179 0.92981579 0.47445545] [0.19513857 0.92973746 0.2940595 ] [0.93445663 0.1904194 0.2940595 ] [0.01769123 0.69275845 0.17683773] [0.69747762 0.01297206 0.17683773] [0.91135581 0.90663664 0.25114638] [0.85587459 0.52813209 0.76272207] [0.53285126 0.85115542 0.76272207] [0.1139891 0.10926993 0.72701936] [0.15554736 0.48486301 0.21233098] [0.48958218 0.1508282 0.21233098] [0.00288504 0.32912297 0.78850799] [0.82830238 0.08452841 0.68152979] [0.08924757 0.82358321 0.68152978] [0.0930624 0.31197986 0.49859646] [0.31669903 0.08834324 0.49859646] [0.95571343 0.46507891 0.02226602] [0.46979808 0.95099427 0.02226602] [0.24054753 0.23582836 0.26624658] [0.70906502 0.24333669 0.95105135] [0.24805586 0.70434586 0.95105135] [0.01484517 0.80548548 0.29892591] [0.81020465 0.010126 0.29892591] [0.91680558 0.7069226 0.65609001] [0.71164176 0.91208642 0.65609001] [0.09684447 0.58815637 0.09058551] [0.59287554 0.0921253 0.09058551] [0.21444208 0.00587425 0.67496492] [0.01059342 0.20972292 0.67496492] [0.31246236 0.10319104 0.31685185] [0.10791021 0.3077432 0.31685185] [0.39877076 0.87885509 0.88115527] [0.88357425 0.39405159 0.88115527]] cellpar = Cell([[9.05779339616013, -0.026088056613917592, 0.029998015713568693], [-3.335866463043886, 8.421142082759916, -0.03953019856052026], [1.281323793918351, 1.9499367131705228, 8.504071457894272]]) forces = [[ 2.59714256e-09 3.63884142e-09 -1.10934489e-09] [-1.12186829e-09 -3.87109269e-09 -8.51932447e-10] [ 7.76950915e-09 7.87785664e-10 8.45140291e-10] [-2.26104744e-10 -5.46424902e-09 -3.51624782e-10] [ 1.73930814e-09 -1.69846409e-09 -2.98044737e-09] [-2.51840706e-09 1.95952408e-09 7.00210439e-09] [-2.53807131e-09 5.97572143e-10 -3.10766054e-09] [ 1.50793387e-09 2.64518394e-09 -4.86789347e-10] [ 2.24838881e-09 2.83042517e-09 7.57091383e-10] [-4.91037888e-10 -1.33609260e-09 9.42853042e-10] [ 7.55452422e-10 7.24951062e-10 4.25706005e-10] [ 1.37498713e-09 3.36514090e-09 1.28556110e-09] [-1.70754759e-09 1.70327252e-09 -1.14090252e-09] [-7.44377703e-10 2.00686942e-10 1.85459106e-09] [-3.43581347e-09 -1.61554737e-09 -2.15544288e-09] [ 2.34256243e-09 -2.96550975e-09 -5.78497867e-09] [-6.63189672e-10 1.82359978e-09 9.93023949e-09] [ 4.05730140e-09 1.60496834e-09 -1.03086560e-09] [-3.17428451e-09 -2.21788881e-09 1.03051098e-09] [ 2.23357099e-09 -2.13609512e-09 -2.29881296e-09] [ 7.38775333e-11 3.95520245e-10 1.30292251e-09] [-3.13835041e-09 -1.95427009e-09 -1.42230505e-09] [-2.49281342e-09 3.58402966e-10 8.99160686e-10] [-1.65247050e-09 1.83868467e-09 -2.81805186e-09] [ 1.82247618e-09 1.29068711e-10 -3.87013627e-10] [-4.86763744e-10 5.42725888e-10 8.72845145e-10] [ 1.91690031e-09 3.67099988e-11 1.98482379e-09] [ 5.28683891e-10 -3.04119888e-09 -1.18406390e-09] [-1.19423838e-09 7.76616382e-10 -2.27576731e-09] [-7.31900941e-10 5.70121835e-10 1.29762460e-09] [-4.17816391e-10 1.62518086e-09 1.80454309e-09] [-1.68656856e-10 -1.26288516e-09 -1.59836833e-09] [-1.75601695e-09 -1.21076785e-09 5.14431724e-10] [-8.53141200e-10 1.30163277e-09 -2.06105447e-10] [ 9.82871115e-10 2.04325614e-09 -8.60136062e-10] [-2.43809379e-09 -2.72580989e-09 -6.99536213e-10]] stress = [ 5.44805213e-12 -3.77981947e-11 -2.19687421e-11 6.27054879e-12 -2.47724094e-11 8.03660981e-12] energy per atom = -1.555736801767762 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP36_1_24a_12a, while relaxed is A2B_mC72_8_4a10b_6b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.