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 14:59:45 -55.722343 0.535788 BFGS: 1 14:59:46 -55.765868 0.452322 BFGS: 2 14:59:46 -55.854814 0.263993 BFGS: 3 14:59:46 -55.863223 0.258732 BFGS: 4 14:59:46 -55.900805 0.161958 BFGS: 5 14:59:46 -55.906026 0.143859 BFGS: 6 14:59:47 -55.912427 0.114802 BFGS: 7 14:59:47 -55.916612 0.111492 BFGS: 8 14:59:47 -55.920206 0.107074 BFGS: 9 14:59:47 -55.922404 0.103935 BFGS: 10 14:59:47 -55.926039 0.104882 BFGS: 11 14:59:47 -55.931159 0.110016 BFGS: 12 14:59:47 -55.937028 0.121231 BFGS: 13 14:59:47 -55.942292 0.167703 BFGS: 14 14:59:47 -55.948243 0.182422 BFGS: 15 14:59:48 -55.956313 0.163571 BFGS: 16 14:59:48 -55.964999 0.155973 BFGS: 17 14:59:48 -55.972737 0.132472 BFGS: 18 14:59:48 -55.977183 0.094227 BFGS: 19 14:59:48 -55.979455 0.089052 BFGS: 20 14:59:48 -55.982049 0.068192 BFGS: 21 14:59:48 -55.984386 0.067061 BFGS: 22 14:59:48 -55.986436 0.071837 BFGS: 23 14:59:48 -55.988243 0.083058 BFGS: 24 14:59:48 -55.990271 0.077545 BFGS: 25 14:59:48 -55.992254 0.066391 BFGS: 26 14:59:48 -55.993726 0.062068 BFGS: 27 14:59:48 -55.994693 0.056032 BFGS: 28 14:59:49 -55.995622 0.053621 BFGS: 29 14:59:49 -55.996797 0.050464 BFGS: 30 14:59:49 -55.997893 0.049960 BFGS: 31 14:59:49 -55.998575 0.045034 BFGS: 32 14:59:49 -55.998997 0.042876 BFGS: 33 14:59:49 -55.999417 0.037496 BFGS: 34 14:59:49 -55.999886 0.029362 BFGS: 35 14:59:49 -56.000274 0.029846 BFGS: 36 14:59:49 -56.000529 0.030475 BFGS: 37 14:59:49 -56.000736 0.027020 BFGS: 38 14:59:49 -56.000972 0.026674 BFGS: 39 14:59:49 -56.001228 0.027301 BFGS: 40 14:59:49 -56.001482 0.028689 BFGS: 41 14:59:49 -56.001749 0.031334 BFGS: 42 14:59:49 -56.002056 0.034418 BFGS: 43 14:59:49 -56.002367 0.028643 BFGS: 44 14:59:50 -56.002605 0.022733 BFGS: 45 14:59:50 -56.002770 0.020900 BFGS: 46 14:59:50 -56.002915 0.017776 BFGS: 47 14:59:50 -56.003067 0.019720 BFGS: 48 14:59:50 -56.003208 0.023312 BFGS: 49 14:59:50 -56.003339 0.023720 BFGS: 50 14:59:50 -56.003491 0.020347 BFGS: 51 14:59:50 -56.003685 0.020747 BFGS: 52 14:59:50 -56.003880 0.019268 BFGS: 53 14:59:50 -56.004016 0.018293 BFGS: 54 14:59:50 -56.004103 0.016974 BFGS: 55 14:59:50 -56.004188 0.016036 BFGS: 56 14:59:50 -56.004290 0.016690 BFGS: 57 14:59:51 -56.004383 0.016973 BFGS: 58 14:59:51 -56.004453 0.016507 BFGS: 59 14:59:51 -56.004516 0.017579 BFGS: 60 14:59:51 -56.004593 0.015270 BFGS: 61 14:59:51 -56.004679 0.018413 BFGS: 62 14:59:51 -56.004751 0.017358 BFGS: 63 14:59:52 -56.004809 0.014021 BFGS: 64 14:59:52 -56.004870 0.013411 BFGS: 65 14:59:52 -56.004942 0.013283 BFGS: 66 14:59:52 -56.005008 0.013515 BFGS: 67 14:59:52 -56.005052 0.012368 BFGS: 68 14:59:52 -56.005082 0.010012 BFGS: 69 14:59:53 -56.005111 0.009383 BFGS: 70 14:59:53 -56.005140 0.008053 BFGS: 71 14:59:53 -56.005161 0.006426 BFGS: 72 14:59:53 -56.005178 0.006595 BFGS: 73 14:59:53 -56.005195 0.007027 BFGS: 74 14:59:53 -56.005215 0.007715 BFGS: 75 14:59:53 -56.005236 0.007939 BFGS: 76 14:59:53 -56.005256 0.007333 BFGS: 77 14:59:53 -56.005279 0.007262 BFGS: 78 14:59:53 -56.005308 0.008332 BFGS: 79 14:59:53 -56.005341 0.008561 BFGS: 80 14:59:53 -56.005369 0.007579 BFGS: 81 14:59:53 -56.005391 0.006976 BFGS: 82 14:59:54 -56.005416 0.007715 BFGS: 83 14:59:54 -56.005447 0.008894 BFGS: 84 14:59:54 -56.005482 0.010090 BFGS: 85 14:59:54 -56.005517 0.010774 BFGS: 86 14:59:54 -56.005553 0.010702 BFGS: 87 14:59:54 -56.005594 0.009127 BFGS: 88 14:59:54 -56.005637 0.010616 BFGS: 89 14:59:54 -56.005671 0.010514 BFGS: 90 14:59:54 -56.005698 0.009293 BFGS: 91 14:59:54 -56.005724 0.008447 BFGS: 92 14:59:55 -56.005752 0.009672 BFGS: 93 14:59:55 -56.005779 0.007928 BFGS: 94 14:59:55 -56.005800 0.007421 BFGS: 95 14:59:55 -56.005818 0.008251 BFGS: 96 14:59:55 -56.005837 0.007446 BFGS: 97 14:59:55 -56.005856 0.006228 BFGS: 98 14:59:55 -56.005871 0.006571 BFGS: 99 14:59:55 -56.005884 0.006725 BFGS: 100 14:59:55 -56.005897 0.006375 BFGS: 101 14:59:55 -56.005912 0.006557 BFGS: 102 14:59:55 -56.005924 0.005288 BFGS: 103 14:59:55 -56.005931 0.004291 BFGS: 104 14:59:55 -56.005937 0.004011 BFGS: 105 14:59:56 -56.005943 0.003987 BFGS: 106 14:59:56 -56.005948 0.003708 BFGS: 107 14:59:56 -56.005954 0.004132 BFGS: 108 14:59:56 -56.005959 0.004113 BFGS: 109 14:59:56 -56.005964 0.004453 BFGS: 110 14:59:56 -56.005970 0.003758 BFGS: 111 14:59:56 -56.005975 0.003094 BFGS: 112 14:59:56 -56.005978 0.003815 BFGS: 113 14:59:56 -56.005982 0.003789 BFGS: 114 14:59:56 -56.005987 0.003380 BFGS: 115 14:59:57 -56.005991 0.003173 BFGS: 116 14:59:57 -56.005995 0.002897 BFGS: 117 14:59:57 -56.005998 0.003337 BFGS: 118 14:59:57 -56.006002 0.003438 BFGS: 119 14:59:57 -56.006006 0.003083 BFGS: 120 14:59:57 -56.006009 0.002742 BFGS: 121 14:59:57 -56.006011 0.002507 BFGS: 122 14:59:57 -56.006014 0.003126 BFGS: 123 14:59:57 -56.006019 0.003986 BFGS: 124 14:59:57 -56.006025 0.004269 BFGS: 125 14:59:57 -56.006030 0.004212 BFGS: 126 14:59:57 -56.006035 0.003657 BFGS: 127 14:59:57 -56.006041 0.004439 BFGS: 128 14:59:57 -56.006048 0.005002 BFGS: 129 14:59:57 -56.006058 0.004290 BFGS: 130 14:59:57 -56.006066 0.004721 BFGS: 131 14:59:58 -56.006074 0.004997 BFGS: 132 14:59:58 -56.006082 0.005414 BFGS: 133 14:59:58 -56.006092 0.005431 BFGS: 134 14:59:58 -56.006101 0.004961 BFGS: 135 14:59:58 -56.006110 0.006113 BFGS: 136 14:59:58 -56.006119 0.005798 BFGS: 137 14:59:58 -56.006129 0.005447 BFGS: 138 14:59:58 -56.006140 0.006174 BFGS: 139 14:59:58 -56.006150 0.006112 BFGS: 140 14:59:58 -56.006158 0.004898 BFGS: 141 14:59:58 -56.006167 0.005570 BFGS: 142 14:59:58 -56.006176 0.005451 BFGS: 143 14:59:58 -56.006184 0.005798 BFGS: 144 14:59:58 -56.006191 0.005179 BFGS: 145 14:59:58 -56.006199 0.004894 BFGS: 146 14:59:59 -56.006209 0.005175 BFGS: 147 14:59:59 -56.006218 0.004508 BFGS: 148 14:59:59 -56.006225 0.004417 BFGS: 149 14:59:59 -56.006229 0.003531 BFGS: 150 14:59:59 -56.006233 0.003051 BFGS: 151 14:59:59 -56.006237 0.002747 BFGS: 152 14:59:59 -56.006240 0.002485 BFGS: 153 14:59:59 -56.006242 0.002780 BFGS: 154 14:59:59 -56.006245 0.003069 BFGS: 155 14:59:59 -56.006247 0.002548 BFGS: 156 14:59:59 -56.006249 0.002455 BFGS: 157 14:59:59 -56.006251 0.002437 BFGS: 158 14:59:59 -56.006252 0.002483 BFGS: 159 15:00:00 -56.006255 0.003249 BFGS: 160 15:00:00 -56.006258 0.003093 BFGS: 161 15:00:00 -56.006262 0.003116 BFGS: 162 15:00:00 -56.006266 0.003054 BFGS: 163 15:00:00 -56.006269 0.003386 BFGS: 164 15:00:00 -56.006274 0.003269 BFGS: 165 15:00:00 -56.006280 0.004200 BFGS: 166 15:00:00 -56.006287 0.004725 BFGS: 167 15:00:00 -56.006294 0.004675 BFGS: 168 15:00:00 -56.006301 0.004664 BFGS: 169 15:00:01 -56.006309 0.005461 BFGS: 170 15:00:01 -56.006317 0.005208 BFGS: 171 15:00:01 -56.006324 0.004282 BFGS: 172 15:00:01 -56.006332 0.004819 BFGS: 173 15:00:01 -56.006343 0.006155 BFGS: 174 15:00:01 -56.006356 0.006423 BFGS: 175 15:00:01 -56.006367 0.005989 BFGS: 176 15:00:01 -56.006376 0.005430 BFGS: 177 15:00:01 -56.006384 0.005712 BFGS: 178 15:00:02 -56.006392 0.006274 BFGS: 179 15:00:02 -56.006401 0.005942 BFGS: 180 15:00:02 -56.006408 0.005057 BFGS: 181 15:00:02 -56.006413 0.004114 BFGS: 182 15:00:02 -56.006419 0.004301 BFGS: 183 15:00:02 -56.006426 0.004116 BFGS: 184 15:00:02 -56.006432 0.003217 BFGS: 185 15:00:02 -56.006436 0.003445 BFGS: 186 15:00:02 -56.006439 0.003216 BFGS: 187 15:00:03 -56.006443 0.003065 BFGS: 188 15:00:03 -56.006447 0.003741 BFGS: 189 15:00:03 -56.006450 0.003255 BFGS: 190 15:00:03 -56.006453 0.003017 BFGS: 191 15:00:03 -56.006455 0.002735 BFGS: 192 15:00:03 -56.006458 0.001935 BFGS: 193 15:00:03 -56.006459 0.001987 BFGS: 194 15:00:03 -56.006461 0.002070 BFGS: 195 15:00:03 -56.006463 0.002047 BFGS: 196 15:00:03 -56.006465 0.002380 BFGS: 197 15:00:04 -56.006468 0.002626 BFGS: 198 15:00:04 -56.006470 0.002787 BFGS: 199 15:00:04 -56.006472 0.002801 BFGS: 200 15:00:04 -56.006474 0.002620 BFGS: 201 15:00:04 -56.006476 0.002201 BFGS: 202 15:00:04 -56.006479 0.002153 BFGS: 203 15:00:04 -56.006480 0.002428 BFGS: 204 15:00:04 -56.006482 0.002477 BFGS: 205 15:00:04 -56.006483 0.002283 BFGS: 206 15:00:04 -56.006485 0.001884 BFGS: 207 15:00:04 -56.006486 0.001851 BFGS: 208 15:00:04 -56.006487 0.001658 BFGS: 209 15:00:04 -56.006488 0.001611 BFGS: 210 15:00:05 -56.006489 0.001452 BFGS: 211 15:00:05 -56.006490 0.002017 BFGS: 212 15:00:05 -56.006492 0.002462 BFGS: 213 15:00:05 -56.006493 0.002314 BFGS: 214 15:00:05 -56.006495 0.002019 BFGS: 215 15:00:05 -56.006497 0.002136 BFGS: 216 15:00:05 -56.006499 0.001766 BFGS: 217 15:00:05 -56.006500 0.001884 BFGS: 218 15:00:05 -56.006501 0.001595 BFGS: 219 15:00:05 -56.006502 0.001383 BFGS: 220 15:00:05 -56.006503 0.001550 BFGS: 221 15:00:05 -56.006504 0.001935 BFGS: 222 15:00:05 -56.006505 0.001764 BFGS: 223 15:00:06 -56.006506 0.001421 BFGS: 224 15:00:06 -56.006507 0.001505 BFGS: 225 15:00:06 -56.006507 0.001431 BFGS: 226 15:00:06 -56.006508 0.001510 BFGS: 227 15:00:06 -56.006508 0.001276 BFGS: 228 15:00:07 -56.006509 0.001246 BFGS: 229 15:00:07 -56.006510 0.001349 BFGS: 230 15:00:07 -56.006510 0.001212 BFGS: 231 15:00:07 -56.006511 0.001411 BFGS: 232 15:00:07 -56.006512 0.001206 BFGS: 233 15:00:07 -56.006513 0.001361 BFGS: 234 15:00:07 -56.006514 0.001879 BFGS: 235 15:00:07 -56.006514 0.001962 BFGS: 236 15:00:07 -56.006515 0.001569 BFGS: 237 15:00:07 -56.006517 0.001554 BFGS: 238 15:00:08 -56.006518 0.001434 BFGS: 239 15:00:08 -56.006519 0.001403 BFGS: 240 15:00:08 -56.006519 0.001340 BFGS: 241 15:00:08 -56.006520 0.001234 BFGS: 242 15:00:08 -56.006521 0.001190 BFGS: 243 15:00:08 -56.006522 0.001428 BFGS: 244 15:00:08 -56.006522 0.001407 BFGS: 245 15:00:08 -56.006523 0.001059 BFGS: 246 15:00:09 -56.006523 0.000766 BFGS: 247 15:00:09 -56.006523 0.000550 BFGS: 248 15:00:09 -56.006523 0.000532 BFGS: 249 15:00:09 -56.006524 0.000489 BFGS: 250 15:00:09 -56.006524 0.000428 BFGS: 251 15:00:09 -56.006524 0.000393 BFGS: 252 15:00:09 -56.006524 0.000500 BFGS: 253 15:00:09 -56.006524 0.000465 BFGS: 254 15:00:09 -56.006524 0.000410 BFGS: 255 15:00:09 -56.006524 0.000374 BFGS: 256 15:00:10 -56.006524 0.000343 BFGS: 257 15:00:10 -56.006524 0.000324 BFGS: 258 15:00:11 -56.006524 0.000227 BFGS: 259 15:00:11 -56.006524 0.000231 BFGS: 260 15:00:11 -56.006524 0.000248 BFGS: 261 15:00:11 -56.006524 0.000305 BFGS: 262 15:00:11 -56.006524 0.000385 BFGS: 263 15:00:11 -56.006524 0.000375 BFGS: 264 15:00:11 -56.006524 0.000268 BFGS: 265 15:00:11 -56.006525 0.000273 BFGS: 266 15:00:11 -56.006525 0.000282 BFGS: 267 15:00:12 -56.006525 0.000236 BFGS: 268 15:00:12 -56.006525 0.000180 BFGS: 269 15:00:12 -56.006525 0.000181 BFGS: 270 15:00:12 -56.006525 0.000224 BFGS: 271 15:00:12 -56.006525 0.000192 BFGS: 272 15:00:12 -56.006525 0.000143 BFGS: 273 15:00:12 -56.006525 0.000174 BFGS: 274 15:00:12 -56.006525 0.000240 BFGS: 275 15:00:12 -56.006525 0.000266 BFGS: 276 15:00:13 -56.006525 0.000271 BFGS: 277 15:00:13 -56.006525 0.000256 BFGS: 278 15:00:13 -56.006525 0.000188 BFGS: 279 15:00:13 -56.006525 0.000209 BFGS: 280 15:00:13 -56.006525 0.000173 BFGS: 281 15:00:13 -56.006525 0.000184 BFGS: 282 15:00:13 -56.006525 0.000178 BFGS: 283 15:00:13 -56.006525 0.000170 BFGS: 284 15:00:13 -56.006525 0.000145 BFGS: 285 15:00:13 -56.006525 0.000128 BFGS: 286 15:00:13 -56.006525 0.000133 BFGS: 287 15:00:13 -56.006525 0.000137 BFGS: 288 15:00:14 -56.006525 0.000127 BFGS: 289 15:00:14 -56.006525 0.000096 BFGS: 290 15:00:14 -56.006525 0.000076 BFGS: 291 15:00:14 -56.006525 0.000061 BFGS: 292 15:00:14 -56.006525 0.000064 BFGS: 293 15:00:14 -56.006525 0.000057 BFGS: 294 15:00:15 -56.006525 0.000044 BFGS: 295 15:00:15 -56.006525 0.000031 BFGS: 296 15:00:15 -56.006525 0.000025 BFGS: 297 15:00:15 -56.006525 0.000025 BFGS: 298 15:00:15 -56.006525 0.000024 BFGS: 299 15:00:15 -56.006525 0.000024 BFGS: 300 15:00:15 -56.006525 0.000024 BFGS: 301 15:00:15 -56.006525 0.000023 BFGS: 302 15:00:15 -56.006525 0.000024 BFGS: 303 15:00:15 -56.006525 0.000022 BFGS: 304 15:00:15 -56.006525 0.000024 BFGS: 305 15:00:15 -56.006525 0.000023 BFGS: 306 15:00:16 -56.006525 0.000024 BFGS: 307 15:00:16 -56.006525 0.000022 BFGS: 308 15:00:16 -56.006525 0.000026 BFGS: 309 15:00:16 -56.006525 0.000027 BFGS: 310 15:00:16 -56.006525 0.000028 BFGS: 311 15:00:16 -56.006525 0.000029 BFGS: 312 15:00:16 -56.006525 0.000027 BFGS: 313 15:00:16 -56.006525 0.000028 BFGS: 314 15:00:16 -56.006525 0.000028 BFGS: 315 15:00:16 -56.006525 0.000025 BFGS: 316 15:00:16 -56.006525 0.000028 BFGS: 317 15:00:16 -56.006525 0.000026 BFGS: 318 15:00:17 -56.006525 0.000029 BFGS: 319 15:00:17 -56.006525 0.000033 BFGS: 320 15:00:17 -56.006525 0.000034 BFGS: 321 15:00:17 -56.006525 0.000033 BFGS: 322 15:00:17 -56.006525 0.000023 BFGS: 323 15:00:17 -56.006525 0.000018 BFGS: 324 15:00:17 -56.006525 0.000014 BFGS: 325 15:00:17 -56.006525 0.000013 BFGS: 326 15:00:17 -56.006525 0.000012 BFGS: 327 15:00:17 -56.006525 0.000008 BFGS: 328 15:00:17 -56.006525 0.000008 BFGS: 329 15:00:18 -56.006525 0.000007 BFGS: 330 15:00:18 -56.006525 0.000007 BFGS: 331 15:00:18 -56.006525 0.000010 BFGS: 332 15:00:18 -56.006525 0.000009 BFGS: 333 15:00:18 -56.006525 0.000006 BFGS: 334 15:00:18 -56.006525 0.000004 BFGS: 335 15:00:18 -56.006525 0.000003 BFGS: 336 15:00:18 -56.006525 0.000003 BFGS: 337 15:00:18 -56.006525 0.000003 BFGS: 338 15:00:18 -56.006525 0.000003 BFGS: 339 15:00:18 -56.006525 0.000003 BFGS: 340 15:00:18 -56.006525 0.000002 BFGS: 341 15:00:18 -56.006525 0.000002 BFGS: 342 15:00:19 -56.006525 0.000001 BFGS: 343 15:00:19 -56.006525 0.000001 BFGS: 344 15:00:19 -56.006525 0.000001 BFGS: 345 15:00:19 -56.006525 0.000001 BFGS: 346 15:00:19 -56.006525 0.000001 BFGS: 347 15:00:19 -56.006525 0.000001 BFGS: 348 15:00:19 -56.006525 0.000001 BFGS: 349 15:00:19 -56.006525 0.000000 BFGS: 350 15:00:19 -56.006525 0.000000 BFGS: 351 15:00:19 -56.006525 0.000000 BFGS: 352 15:00:19 -56.006525 0.000000 BFGS: 353 15:00:19 -56.006525 0.000000 BFGS: 354 15:00:19 -56.006525 0.000000 BFGS: 355 15:00:19 -56.006525 0.000000 BFGS: 356 15:00:19 -56.006525 0.000000 BFGS: 357 15:00:20 -56.006525 0.000000 BFGS: 358 15:00:20 -56.006525 0.000000 BFGS: 359 15:00:20 -56.006525 0.000000 BFGS: 360 15:00:20 -56.006525 0.000000 BFGS: 361 15:00:20 -56.006525 0.000000 BFGS: 362 15:00:20 -56.006525 0.000000 BFGS: 363 15:00:20 -56.006525 0.000000 BFGS: 364 15:00:20 -56.006525 0.000000 BFGS: 365 15:00:20 -56.006525 0.000000 BFGS: 366 15:00:20 -56.006525 0.000000 BFGS: 367 15:00:20 -56.006525 0.000000 BFGS: 368 15:00:20 -56.006525 0.000000 BFGS: 369 15:00:20 -56.006525 0.000000 BFGS: 370 15:00:21 -56.006525 0.000000 BFGS: 371 15:00:21 -56.006525 0.000000 BFGS: 372 15:00:21 -56.006525 0.000000 BFGS: 373 15:00:21 -56.006525 0.000000 BFGS: 374 15:00:21 -56.006525 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15:00:23 -56.006525 0.000000 BFGS: 401 15:00:23 -56.006525 0.000000 BFGS: 402 15:00:23 -56.006525 0.000000 BFGS: 403 15:00:23 -56.006525 0.000000 BFGS: 404 15:00:23 -56.006525 0.000000 BFGS: 405 15:00:23 -56.006525 0.000000 BFGS: 406 15:00:23 -56.006525 0.000000 BFGS: 407 15:00:23 -56.006525 0.000000 BFGS: 408 15:00:23 -56.006525 0.000000 BFGS: 409 15:00:23 -56.006525 0.000000 BFGS: 410 15:00:23 -56.006525 0.000000 BFGS: 411 15:00:23 -56.006525 0.000000 BFGS: 412 15:00:24 -56.006525 0.000000 BFGS: 413 15:00:24 -56.006525 0.000000 BFGS: 414 15:00:24 -56.006525 0.000000 BFGS: 415 15:00:24 -56.006525 0.000000 BFGS: 416 15:00:24 -56.006525 0.000000 BFGS: 417 15:00:24 -56.006525 0.000000 BFGS: 418 15:00:24 -56.006525 0.000000 BFGS: 419 15:00:24 -56.006525 0.000000 BFGS: 420 15:00:24 -56.006525 0.000000 BFGS: 421 15:00:24 -56.006525 0.000000 BFGS: 422 15:00:25 -56.006525 0.000000 BFGS: 423 15:00:25 -56.006525 0.000000 BFGS: 424 15:00:25 -56.006525 0.000000 BFGS: 425 15:00:25 -56.006525 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15:00:27 -56.006525 0.000000 BFGS: 452 15:00:27 -56.006525 0.000000 BFGS: 453 15:00:27 -56.006525 0.000000 BFGS: 454 15:00:27 -56.006525 0.000000 BFGS: 455 15:00:27 -56.006525 0.000000 BFGS: 456 15:00:28 -56.006525 0.000000 BFGS: 457 15:00:28 -56.006525 0.000000 BFGS: 458 15:00:28 -56.006525 0.000000 BFGS: 459 15:00:28 -56.006525 0.000000 BFGS: 460 15:00:28 -56.006525 0.000000 BFGS: 461 15:00:28 -56.006525 0.000000 BFGS: 462 15:00:28 -56.006525 0.000000 BFGS: 463 15:00:28 -56.006525 0.000000 BFGS: 464 15:00:28 -56.006525 0.000000 BFGS: 465 15:00:29 -56.006525 0.000000 BFGS: 466 15:00:29 -56.006525 0.000000 BFGS: 467 15:00:29 -56.006525 0.000000 BFGS: 468 15:00:29 -56.006525 0.000000 BFGS: 469 15:00:29 -56.006525 0.000000 BFGS: 470 15:00:29 -56.006525 0.000000 BFGS: 471 15:00:29 -56.006525 0.000000 BFGS: 472 15:00:29 -56.006525 0.000000 BFGS: 473 15:00:29 -56.006525 0.000000 BFGS: 474 15:00:29 -56.006525 0.000000 BFGS: 475 15:00:29 -56.006525 0.000000 BFGS: 476 15:00:30 -56.006525 0.000000 BFGS: 477 15:00:30 -56.006525 0.000000 BFGS: 478 15:00:30 -56.006525 0.000000 BFGS: 479 15:00:30 -56.006525 0.000000 BFGS: 480 15:00:30 -56.006525 0.000000 BFGS: 481 15:00:30 -56.006525 0.000000 BFGS: 482 15:00:30 -56.006525 0.000000 BFGS: 483 15:00:30 -56.006525 0.000000 BFGS: 484 15:00:30 -56.006525 0.000000 BFGS: 485 15:00:30 -56.006525 0.000000 BFGS: 486 15:00:30 -56.006525 0.000000 BFGS: 487 15:00:31 -56.006525 0.000000 BFGS: 488 15:00:31 -56.006525 0.000000 BFGS: 489 15:00:31 -56.006525 0.000000 BFGS: 490 15:00:31 -56.006525 0.000000 BFGS: 491 15:00:31 -56.006525 0.000000 BFGS: 492 15:00:31 -56.006525 0.000000 BFGS: 493 15:00:31 -56.006525 0.000000 BFGS: 494 15:00:31 -56.006525 0.000000 BFGS: 495 15:00:31 -56.006525 0.000000 BFGS: 496 15:00:31 -56.006525 0.000000 BFGS: 497 15:00:31 -56.006525 0.000000 BFGS: 498 15:00:31 -56.006525 0.000000 BFGS: 499 15:00:32 -56.006525 0.000000 BFGS: 500 15:00:32 -56.006525 0.000000 BFGS: 501 15:00:32 -56.006525 0.000000 BFGS: 502 15:00:32 -56.006525 0.000000 BFGS: 503 15:00:32 -56.006525 0.000000 BFGS: 504 15:00:32 -56.006525 0.000000 BFGS: 505 15:00:33 -56.006525 0.000000 BFGS: 506 15:00:33 -56.006525 0.000000 BFGS: 507 15:00:33 -56.006525 0.000000 BFGS: 508 15:00:33 -56.006525 0.000000 BFGS: 509 15:00:33 -56.006525 0.000000 BFGS: 510 15:00:33 -56.006525 0.000000 BFGS: 511 15:00:33 -56.006525 0.000000 BFGS: 512 15:00:33 -56.006525 0.000000 BFGS: 513 15:00:34 -56.006525 0.000000 BFGS: 514 15:00:34 -56.006525 0.000000 BFGS: 515 15:00:34 -56.006525 0.000000 BFGS: 516 15:00:34 -56.006525 0.000000 BFGS: 517 15:00:34 -56.006525 0.000000 BFGS: 518 15:00:34 -56.006525 0.000000 BFGS: 519 15:00:34 -56.006525 0.000000 BFGS: 520 15:00:35 -56.006525 0.000000 BFGS: 521 15:00:35 -56.006525 0.000000 BFGS: 522 15:00:35 -56.006525 0.000000 BFGS: 523 15:00:35 -56.006525 0.000000 BFGS: 524 15:00:35 -56.006525 0.000000 BFGS: 525 15:00:36 -56.006525 0.000000 BFGS: 526 15:00:36 -56.006525 0.000000 BFGS: 527 15:00:36 -56.006525 0.000000 BFGS: 528 15:00:36 -56.006525 0.000000 BFGS: 529 15:00:37 -56.006525 0.000000 BFGS: 530 15:00:37 -56.006525 0.000000 BFGS: 531 15:00:37 -56.006525 0.000000 BFGS: 532 15:00:37 -56.006525 0.000000 BFGS: 533 15:00:37 -56.006525 0.000000 BFGS: 534 15:00:37 -56.006525 0.000000 BFGS: 535 15:00:37 -56.006525 0.000000 BFGS: 536 15:00:37 -56.006525 0.000000 BFGS: 537 15:00:38 -56.006525 0.000000 BFGS: 538 15:00:38 -56.006525 0.000000 BFGS: 539 15:00:38 -56.006525 0.000000 BFGS: 540 15:00:38 -56.006525 0.000000 BFGS: 541 15:00:38 -56.006525 0.000000 BFGS: 542 15:00:38 -56.006525 0.000000 BFGS: 543 15:00:38 -56.006525 0.000000 BFGS: 544 15:00:38 -56.006525 0.000000 BFGS: 545 15:00:39 -56.006525 0.000000 BFGS: 546 15:00:39 -56.006525 0.000000 BFGS: 547 15:00:39 -56.006525 0.000000 BFGS: 548 15:00:39 -56.006525 0.000000 BFGS: 549 15:00:39 -56.006525 0.000000 BFGS: 550 15:00:39 -56.006525 0.000000 BFGS: 551 15:00:39 -56.006525 0.000000 BFGS: 552 15:00:39 -56.006525 0.000000 BFGS: 553 15:00:39 -56.006525 0.000000 BFGS: 554 15:00:39 -56.006525 0.000000 BFGS: 555 15:00:40 -56.006525 0.000000 BFGS: 556 15:00:40 -56.006525 0.000000 BFGS: 557 15:00:40 -56.006525 0.000000 BFGS: 558 15:00:40 -56.006525 0.000000 BFGS: 559 15:00:40 -56.006525 0.000000 BFGS: 560 15:00:40 -56.006525 0.000000 BFGS: 561 15:00:41 -56.006525 0.000000 BFGS: 562 15:00:41 -56.006525 0.000000 BFGS: 563 15:00:41 -56.006525 0.000000 BFGS: 564 15:00:41 -56.006525 0.000000 BFGS: 565 15:00:41 -56.006525 0.000000 BFGS: 566 15:00:41 -56.006525 0.000000 BFGS: 567 15:00:41 -56.006525 0.000000 BFGS: 568 15:00:41 -56.006525 0.000000 BFGS: 569 15:00:41 -56.006525 0.000000 BFGS: 570 15:00:42 -56.006525 0.000000 BFGS: 571 15:00:42 -56.006525 0.000000 BFGS: 572 15:00:42 -56.006525 0.000000 Minimization converged after 572 steps. Maximum force component: 9.930255703276291e-09 eV/Angstrom Maximum stress component: 3.7798843447689275e-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([[9.05779339616014, -0.02608805661324975, 0.02999801571376372], [-3.335866463044485, 8.421142082759674, -0.03953019855897197], [1.2813237939179938, 1.9499367131689946, 8.504071457894666]]) forces = [[ 2.59710620e-09 3.63882113e-09 -1.10940114e-09] [-1.12186688e-09 -3.87111855e-09 -8.51930439e-10] [ 7.76949438e-09 7.87783656e-10 8.45145299e-10] [-2.26095462e-10 -5.46425903e-09 -3.51616114e-10] [ 1.73931097e-09 -1.69857319e-09 -2.98045099e-09] [-2.51853534e-09 1.95948071e-09 7.00210590e-09] [-2.53809168e-09 5.97554099e-10 -3.10766257e-09] [ 1.50790585e-09 2.64517917e-09 -4.86786079e-10] [ 2.24837734e-09 2.83036889e-09 7.57085707e-10] [-4.91074385e-10 -1.33605747e-09 9.42807713e-10] [ 7.55476647e-10 7.24942168e-10 4.25680324e-10] [ 1.37500091e-09 3.36516054e-09 1.28554836e-09] [-1.70754459e-09 1.70328754e-09 -1.14088880e-09] [-7.44386523e-10 2.00693157e-10 1.85460512e-09] [-3.43574316e-09 -1.61560941e-09 -2.15550639e-09] [ 2.34249565e-09 -2.96548337e-09 -5.78497139e-09] [-6.63153773e-10 1.82358369e-09 9.93025570e-09] [ 4.05730722e-09 1.60497529e-09 -1.03084069e-09] [-3.17428410e-09 -2.21787996e-09 1.03050529e-09] [ 2.23355082e-09 -2.13610968e-09 -2.29880177e-09] [ 7.39075558e-11 3.95522247e-10 1.30298050e-09] [-3.13832297e-09 -1.95423503e-09 -1.42228027e-09] [-2.49280913e-09 3.58412207e-10 8.99147457e-10] [-1.65247331e-09 1.83866461e-09 -2.81805980e-09] [ 1.82256733e-09 1.29094451e-10 -3.86990098e-10] [-4.86756464e-10 5.42798289e-10 8.72859579e-10] [ 1.91689162e-09 3.66909002e-11 1.98481561e-09] [ 5.28642948e-10 -3.04120848e-09 -1.18407560e-09] [-1.19417933e-09 7.76659092e-10 -2.27572685e-09] [-7.31911353e-10 5.70137293e-10 1.29766008e-09] [-4.17822499e-10 1.62522567e-09 1.80455739e-09] [-1.68627843e-10 -1.26286268e-09 -1.59835972e-09] [-1.75600527e-09 -1.21071601e-09 5.14420790e-10] [-8.53071805e-10 1.30165650e-09 -2.06120037e-10] [ 9.82882047e-10 2.04325115e-09 -8.60177067e-10] [-2.43816244e-09 -2.72583233e-09 -6.99534504e-10]] stress = [ 5.44720694e-12 -3.77988434e-11 -2.19688836e-11 6.27047916e-12 -2.47726143e-11 8.03672856e-12] energy per atom = -1.55573680176776 =============================================== 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.