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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 13:56:27 -322.339973 1.6384 BFGS: 1 13:56:27 -322.709749 0.7649 BFGS: 2 13:56:27 -322.832761 0.3600 BFGS: 3 13:56:27 -322.861582 0.3052 BFGS: 4 13:56:27 -322.881587 0.2568 BFGS: 5 13:56:27 -322.893178 0.2407 BFGS: 6 13:56:27 -322.903979 0.2257 BFGS: 7 13:56:27 -322.918186 0.2076 BFGS: 8 13:56:27 -322.943698 0.3589 BFGS: 9 13:56:28 -322.969885 0.4033 BFGS: 10 13:56:28 -322.997433 0.4035 BFGS: 11 13:56:28 -323.024796 0.4034 BFGS: 12 13:56:28 -323.050268 0.3718 BFGS: 13 13:56:28 -323.072348 0.3114 BFGS: 14 13:56:28 -323.090142 0.2226 BFGS: 15 13:56:28 -323.103555 0.1834 BFGS: 16 13:56:28 -323.112040 0.2087 BFGS: 17 13:56:28 -323.122802 0.2033 BFGS: 18 13:56:28 -323.132600 0.1857 BFGS: 19 13:56:28 -323.141814 0.1572 BFGS: 20 13:56:28 -323.149994 0.1515 BFGS: 21 13:56:28 -323.156364 0.1279 BFGS: 22 13:56:28 -323.160729 0.1044 BFGS: 23 13:56:28 -323.164074 0.1056 BFGS: 24 13:56:28 -323.167503 0.0967 BFGS: 25 13:56:28 -323.171187 0.1075 BFGS: 26 13:56:28 -323.174617 0.1183 BFGS: 27 13:56:28 -323.177721 0.1246 BFGS: 28 13:56:28 -323.181128 0.1256 BFGS: 29 13:56:28 -323.185595 0.1258 BFGS: 30 13:56:28 -323.191425 0.1617 BFGS: 31 13:56:28 -323.197515 0.1934 BFGS: 32 13:56:28 -323.203888 0.2109 BFGS: 33 13:56:28 -323.210713 0.2206 BFGS: 34 13:56:28 -323.217918 0.2295 BFGS: 35 13:56:28 -323.225486 0.2387 BFGS: 36 13:56:28 -323.233265 0.2477 BFGS: 37 13:56:28 -323.241088 0.2559 BFGS: 38 13:56:28 -323.248927 0.2629 BFGS: 39 13:56:28 -323.257497 0.2672 BFGS: 40 13:56:28 -323.266282 0.2671 BFGS: 41 13:56:28 -323.275006 0.2638 BFGS: 42 13:56:28 -323.283604 0.2582 BFGS: 43 13:56:28 -323.291911 0.2505 BFGS: 44 13:56:28 -323.300053 0.2410 BFGS: 45 13:56:28 -323.308001 0.2299 BFGS: 46 13:56:28 -323.315675 0.2181 BFGS: 47 13:56:28 -323.323209 0.2061 BFGS: 48 13:56:28 -323.330638 0.1939 BFGS: 49 13:56:28 -323.337963 0.1815 BFGS: 50 13:56:28 -323.345235 0.1720 BFGS: 51 13:56:28 -323.352350 0.1779 BFGS: 52 13:56:28 -323.359451 0.1849 BFGS: 53 13:56:28 -323.366416 0.1901 BFGS: 54 13:56:28 -323.373242 0.1937 BFGS: 55 13:56:28 -323.379988 0.1960 BFGS: 56 13:56:28 -323.386670 0.1970 BFGS: 57 13:56:28 -323.393335 0.1968 BFGS: 58 13:56:28 -323.400151 0.1956 BFGS: 59 13:56:28 -323.406932 0.1929 BFGS: 60 13:56:29 -323.413790 0.1890 BFGS: 61 13:56:29 -323.420518 0.1835 BFGS: 62 13:56:29 -323.427099 0.1765 BFGS: 63 13:56:29 -323.433427 0.1683 BFGS: 64 13:56:29 -323.439862 0.1591 BFGS: 65 13:56:29 -323.446213 0.1487 BFGS: 66 13:56:29 -323.452825 0.1413 BFGS: 67 13:56:29 -323.459129 0.1424 BFGS: 68 13:56:29 -323.465887 0.1426 BFGS: 69 13:56:29 -323.472032 0.1420 BFGS: 70 13:56:29 -323.478936 0.1510 BFGS: 71 13:56:29 -323.484919 0.1566 BFGS: 72 13:56:29 -323.492700 0.1616 BFGS: 73 13:56:29 -323.499041 0.1630 BFGS: 74 13:56:29 -323.506530 0.1610 BFGS: 75 13:56:29 -323.512912 0.1570 BFGS: 76 13:56:29 -323.520148 0.1627 BFGS: 77 13:56:29 -323.527252 0.1698 BFGS: 78 13:56:29 -323.535960 0.1733 BFGS: 79 13:56:29 -323.544308 0.1798 BFGS: 80 13:56:29 -323.555081 0.1930 BFGS: 81 13:56:29 -323.565146 0.1850 BFGS: 82 13:56:29 -323.575456 0.1784 BFGS: 83 13:56:29 -323.587153 0.1705 BFGS: 84 13:56:29 -323.595165 0.1604 BFGS: 85 13:56:29 -323.602979 0.1606 BFGS: 86 13:56:29 -323.611020 0.1415 BFGS: 87 13:56:29 -323.619164 0.1391 BFGS: 88 13:56:29 -323.625608 0.1372 BFGS: 89 13:56:29 -323.631997 0.1390 BFGS: 90 13:56:29 -323.637832 0.1477 BFGS: 91 13:56:29 -323.643480 0.1496 BFGS: 92 13:56:29 -323.648821 0.1488 BFGS: 93 13:56:29 -323.654128 0.1442 BFGS: 94 13:56:29 -323.659351 0.1389 BFGS: 95 13:56:29 -323.664729 0.1335 BFGS: 96 13:56:29 -323.670222 0.1304 BFGS: 97 13:56:29 -323.676045 0.1395 BFGS: 98 13:56:29 -323.682149 0.1529 BFGS: 99 13:56:29 -323.688586 0.1661 BFGS: 100 13:56:29 -323.695496 0.1786 BFGS: 101 13:56:29 -323.702800 0.1905 BFGS: 102 13:56:29 -323.710469 0.2016 BFGS: 103 13:56:30 -323.718266 0.2113 BFGS: 104 13:56:30 -323.726364 0.2204 BFGS: 105 13:56:30 -323.734575 0.2279 BFGS: 106 13:56:30 -323.743082 0.2355 BFGS: 107 13:56:30 -323.751570 0.2409 BFGS: 108 13:56:30 -323.760363 0.2467 BFGS: 109 13:56:30 -323.768936 0.2499 BFGS: 110 13:56:30 -323.777911 0.2545 BFGS: 111 13:56:30 -323.786490 0.2559 BFGS: 112 13:56:30 -323.795221 0.2589 BFGS: 113 13:56:30 -323.803770 0.2595 BFGS: 114 13:56:30 -323.812539 0.2614 BFGS: 115 13:56:30 -323.821241 0.2620 BFGS: 116 13:56:30 -323.829991 0.2631 BFGS: 117 13:56:30 -323.838767 0.2632 BFGS: 118 13:56:30 -323.847623 0.2636 BFGS: 119 13:56:30 -323.856434 0.2631 BFGS: 120 13:56:30 -323.865291 0.2624 BFGS: 121 13:56:30 -323.874171 0.2610 BFGS: 122 13:56:31 -323.883081 0.2595 BFGS: 123 13:56:31 -323.891977 0.2572 BFGS: 124 13:56:31 -323.900985 0.2550 BFGS: 125 13:56:31 -323.909924 0.2520 BFGS: 126 13:56:31 -323.919048 0.2506 BFGS: 127 13:56:31 -323.928124 0.2499 BFGS: 128 13:56:31 -323.937279 0.2479 BFGS: 129 13:56:31 -323.946433 0.2457 BFGS: 130 13:56:31 -323.955734 0.2423 BFGS: 131 13:56:31 -323.965000 0.2392 BFGS: 132 13:56:31 -323.974408 0.2347 BFGS: 133 13:56:31 -323.983577 0.2314 BFGS: 134 13:56:32 -323.993255 0.2242 BFGS: 135 13:56:32 -324.002577 0.2203 BFGS: 136 13:56:32 -324.012566 0.2134 BFGS: 137 13:56:32 -324.021907 0.2084 BFGS: 138 13:56:32 -324.032196 0.1990 BFGS: 139 13:56:32 -324.042133 0.1909 BFGS: 140 13:56:32 -324.053004 0.1781 BFGS: 141 13:56:32 -324.062985 0.1770 BFGS: 142 13:56:32 -324.073938 0.1742 BFGS: 143 13:56:32 -324.084156 0.1742 BFGS: 144 13:56:32 -324.095077 0.1706 BFGS: 145 13:56:32 -324.105191 0.1692 BFGS: 146 13:56:32 -324.116325 0.1629 BFGS: 147 13:56:32 -324.126654 0.1648 BFGS: 148 13:56:33 -324.140310 0.1838 BFGS: 149 13:56:33 -324.150773 0.1806 BFGS: 150 13:56:33 -324.165275 0.1622 BFGS: 151 13:56:33 -324.176443 0.1593 BFGS: 152 13:56:33 -324.187429 0.1510 BFGS: 153 13:56:33 -324.194080 0.1283 BFGS: 154 13:56:33 -324.198545 0.1231 BFGS: 155 13:56:33 -324.204411 0.1084 BFGS: 156 13:56:33 -324.208974 0.1242 BFGS: 157 13:56:33 -324.213762 0.1367 BFGS: 158 13:56:33 -324.218667 0.1319 BFGS: 159 13:56:33 -324.223991 0.1236 BFGS: 160 13:56:33 -324.229608 0.1080 BFGS: 161 13:56:33 -324.233486 0.0987 BFGS: 162 13:56:33 -324.238328 0.0907 BFGS: 163 13:56:33 -324.241106 0.1011 BFGS: 164 13:56:33 -324.243641 0.0909 BFGS: 165 13:56:33 -324.246106 0.0706 BFGS: 166 13:56:33 -324.248458 0.0736 BFGS: 167 13:56:33 -324.250220 0.0766 BFGS: 168 13:56:33 -324.251735 0.0729 BFGS: 169 13:56:33 -324.253465 0.0591 BFGS: 170 13:56:33 -324.255292 0.0573 BFGS: 171 13:56:34 -324.257000 0.0781 BFGS: 172 13:56:34 -324.258516 0.0642 BFGS: 173 13:56:34 -324.259958 0.0509 BFGS: 174 13:56:34 -324.261203 0.0501 BFGS: 175 13:56:34 -324.262183 0.0581 BFGS: 176 13:56:34 -324.263026 0.0509 BFGS: 177 13:56:34 -324.263987 0.0508 BFGS: 178 13:56:34 -324.265103 0.0574 BFGS: 179 13:56:34 -324.266146 0.0538 BFGS: 180 13:56:34 -324.266917 0.0411 BFGS: 181 13:56:34 -324.267498 0.0408 BFGS: 182 13:56:34 -324.268016 0.0399 BFGS: 183 13:56:34 -324.268523 0.0346 BFGS: 184 13:56:34 -324.268990 0.0338 BFGS: 185 13:56:34 -324.269380 0.0318 BFGS: 186 13:56:34 -324.269674 0.0253 BFGS: 187 13:56:34 -324.269875 0.0210 BFGS: 188 13:56:34 -324.270006 0.0188 BFGS: 189 13:56:34 -324.270095 0.0140 BFGS: 190 13:56:35 -324.270159 0.0109 BFGS: 191 13:56:35 -324.270211 0.0106 BFGS: 192 13:56:35 -324.270252 0.0104 BFGS: 193 13:56:35 -324.270283 0.0085 BFGS: 194 13:56:35 -324.270304 0.0072 BFGS: 195 13:56:35 -324.270318 0.0058 BFGS: 196 13:56:35 -324.270330 0.0056 BFGS: 197 13:56:35 -324.270342 0.0053 BFGS: 198 13:56:35 -324.270355 0.0052 BFGS: 199 13:56:35 -324.270366 0.0049 BFGS: 200 13:56:35 -324.270374 0.0041 BFGS: 201 13:56:35 -324.270381 0.0039 BFGS: 202 13:56:35 -324.270387 0.0044 BFGS: 203 13:56:35 -324.270393 0.0050 BFGS: 204 13:56:35 -324.270399 0.0049 BFGS: 205 13:56:35 -324.270406 0.0046 BFGS: 206 13:56:35 -324.270415 0.0056 BFGS: 207 13:56:35 -324.270423 0.0059 BFGS: 208 13:56:35 -324.270432 0.0056 BFGS: 209 13:56:35 -324.270441 0.0062 BFGS: 210 13:56:36 -324.270449 0.0051 BFGS: 211 13:56:36 -324.270456 0.0043 BFGS: 212 13:56:36 -324.270462 0.0043 BFGS: 213 13:56:36 -324.270468 0.0041 BFGS: 214 13:56:36 -324.270474 0.0040 BFGS: 215 13:56:36 -324.270481 0.0047 BFGS: 216 13:56:36 -324.270487 0.0046 BFGS: 217 13:56:36 -324.270493 0.0059 BFGS: 218 13:56:36 -324.270501 0.0057 BFGS: 219 13:56:36 -324.270509 0.0047 BFGS: 220 13:56:36 -324.270515 0.0041 BFGS: 221 13:56:36 -324.270520 0.0039 BFGS: 222 13:56:36 -324.270524 0.0034 BFGS: 223 13:56:36 -324.270527 0.0027 BFGS: 224 13:56:36 -324.270529 0.0024 BFGS: 225 13:56:36 -324.270531 0.0023 BFGS: 226 13:56:36 -324.270533 0.0022 BFGS: 227 13:56:36 -324.270534 0.0021 BFGS: 228 13:56:36 -324.270535 0.0015 BFGS: 229 13:56:36 -324.270536 0.0014 BFGS: 230 13:56:37 -324.270537 0.0011 BFGS: 231 13:56:37 -324.270537 0.0010 BFGS: 232 13:56:37 -324.270537 0.0013 BFGS: 233 13:56:37 -324.270538 0.0014 BFGS: 234 13:56:37 -324.270538 0.0012 BFGS: 235 13:56:37 -324.270538 0.0009 BFGS: 236 13:56:37 -324.270538 0.0009 BFGS: 237 13:56:37 -324.270538 0.0007 BFGS: 238 13:56:37 -324.270538 0.0005 BFGS: 239 13:56:37 -324.270539 0.0005 BFGS: 240 13:56:37 -324.270539 0.0005 BFGS: 241 13:56:37 -324.270539 0.0006 BFGS: 242 13:56:37 -324.270539 0.0005 BFGS: 243 13:56:37 -324.270539 0.0006 BFGS: 244 13:56:37 -324.270539 0.0006 BFGS: 245 13:56:37 -324.270539 0.0005 BFGS: 246 13:56:37 -324.270539 0.0005 BFGS: 247 13:56:38 -324.270539 0.0005 BFGS: 248 13:56:38 -324.270539 0.0005 BFGS: 249 13:56:38 -324.270539 0.0005 BFGS: 250 13:56:38 -324.270539 0.0004 BFGS: 251 13:56:38 -324.270539 0.0004 BFGS: 252 13:56:38 -324.270539 0.0004 BFGS: 253 13:56:38 -324.270540 0.0005 BFGS: 254 13:56:38 -324.270540 0.0005 BFGS: 255 13:56:38 -324.270540 0.0006 BFGS: 256 13:56:38 -324.270540 0.0004 BFGS: 257 13:56:38 -324.270540 0.0003 BFGS: 258 13:56:38 -324.270540 0.0003 BFGS: 259 13:56:38 -324.270540 0.0003 BFGS: 260 13:56:38 -324.270540 0.0003 BFGS: 261 13:56:38 -324.270540 0.0002 BFGS: 262 13:56:38 -324.270540 0.0002 BFGS: 263 13:56:38 -324.270540 0.0001 BFGS: 264 13:56:38 -324.270540 0.0001 BFGS: 265 13:56:39 -324.270540 0.0001 BFGS: 266 13:56:39 -324.270540 0.0001 BFGS: 267 13:56:39 -324.270540 0.0001 BFGS: 268 13:56:39 -324.270540 0.0001 BFGS: 269 13:56:39 -324.270540 0.0000 BFGS: 270 13:56:39 -324.270540 0.0000 BFGS: 271 13:56:39 -324.270540 0.0000 BFGS: 272 13:56:39 -324.270540 0.0000 BFGS: 273 13:56:39 -324.270540 0.0000 BFGS: 274 13:56:39 -324.270540 0.0000 BFGS: 275 13:56:39 -324.270540 0.0000 BFGS: 276 13:56:39 -324.270540 0.0000 BFGS: 277 13:56:39 -324.270540 0.0000 BFGS: 278 13:56:39 -324.270540 0.0000 BFGS: 279 13:56:39 -324.270540 0.0000 BFGS: 280 13:56:39 -324.270540 0.0000 BFGS: 281 13:56:39 -324.270540 0.0000 BFGS: 282 13:56:39 -324.270540 0.0000 BFGS: 283 13:56:39 -324.270540 0.0000 BFGS: 284 13:56:39 -324.270540 0.0000 BFGS: 285 13:56:39 -324.270540 0.0000 BFGS: 286 13:56:39 -324.270540 0.0000 BFGS: 287 13:56:40 -324.270540 0.0000 BFGS: 288 13:56:40 -324.270540 0.0000 BFGS: 289 13:56:40 -324.270540 0.0000 BFGS: 290 13:56:40 -324.270540 0.0000 BFGS: 291 13:56:40 -324.270540 0.0000 BFGS: 292 13:56:40 -324.270540 0.0000 BFGS: 293 13:56:40 -324.270540 0.0000 BFGS: 294 13:56:40 -324.270540 0.0000 BFGS: 295 13:56:40 -324.270540 0.0000 BFGS: 296 13:56:40 -324.270540 0.0000 BFGS: 297 13:56:40 -324.270540 0.0000 BFGS: 298 13:56:40 -324.270540 0.0000 BFGS: 299 13:56:40 -324.270540 0.0000 BFGS: 300 13:56:40 -324.270540 0.0000 BFGS: 301 13:56:40 -324.270540 0.0000 BFGS: 302 13:56:40 -324.270540 0.0000 BFGS: 303 13:56:40 -324.270540 0.0000 BFGS: 304 13:56:40 -324.270540 0.0000 BFGS: 305 13:56:40 -324.270540 0.0000 BFGS: 306 13:56:40 -324.270540 0.0000 BFGS: 307 13:56:40 -324.270540 0.0000 BFGS: 308 13:56:40 -324.270540 0.0000 BFGS: 309 13:56:41 -324.270540 0.0000 BFGS: 310 13:56:41 -324.270540 0.0000 BFGS: 311 13:56:41 -324.270540 0.0000 BFGS: 312 13:56:41 -324.270540 0.0000 BFGS: 313 13:56:41 -324.270540 0.0000 BFGS: 314 13:56:41 -324.270540 0.0000 BFGS: 315 13:56:41 -324.270540 0.0000 BFGS: 316 13:56:41 -324.270540 0.0000 BFGS: 317 13:56:41 -324.270540 0.0000 BFGS: 318 13:56:41 -324.270540 0.0000 BFGS: 319 13:56:41 -324.270540 0.0000 BFGS: 320 13:56:42 -324.270540 0.0000 BFGS: 321 13:56:42 -324.270540 0.0000 BFGS: 322 13:56:42 -324.270540 0.0000 BFGS: 323 13:56:42 -324.270540 0.0000 BFGS: 324 13:56:42 -324.270540 0.0000 BFGS: 325 13:56:42 -324.270540 0.0000 BFGS: 326 13:56:42 -324.270540 0.0000 BFGS: 327 13:56:42 -324.270540 0.0000 BFGS: 328 13:56:42 -324.270540 0.0000 BFGS: 329 13:56:42 -324.270540 0.0000 BFGS: 330 13:56:42 -324.270540 0.0000 BFGS: 331 13:56:42 -324.270540 0.0000 BFGS: 332 13:56:42 -324.270540 0.0000 BFGS: 333 13:56:42 -324.270540 0.0000 BFGS: 334 13:56:43 -324.270540 0.0000 BFGS: 335 13:56:43 -324.270540 0.0000 BFGS: 336 13:56:43 -324.270540 0.0000 BFGS: 337 13:56:43 -324.270540 0.0000 BFGS: 338 13:56:43 -324.270540 0.0000 BFGS: 339 13:56:43 -324.270540 0.0000 BFGS: 340 13:56:43 -324.270540 0.0000 BFGS: 341 13:56:43 -324.270540 0.0000 BFGS: 342 13:56:43 -324.270540 0.0000 BFGS: 343 13:56:43 -324.270540 0.0000 BFGS: 344 13:56:43 -324.270540 0.0000 BFGS: 345 13:56:43 -324.270540 0.0000 BFGS: 346 13:56:43 -324.270540 0.0000 BFGS: 347 13:56:43 -324.270540 0.0000 BFGS: 348 13:56:43 -324.270540 0.0000 BFGS: 349 13:56:43 -324.270540 0.0000 BFGS: 350 13:56:43 -324.270540 0.0000 BFGS: 351 13:56:44 -324.270540 0.0000 BFGS: 352 13:56:44 -324.270540 0.0000 BFGS: 353 13:56:44 -324.270540 0.0000 BFGS: 354 13:56:44 -324.270540 0.0000 BFGS: 355 13:56:44 -324.270540 0.0000 BFGS: 356 13:56:44 -324.270540 0.0000 BFGS: 357 13:56:44 -324.270540 0.0000 BFGS: 358 13:56:44 -324.270540 0.0000 BFGS: 359 13:56:44 -324.270540 0.0000 BFGS: 360 13:56:44 -324.270540 0.0000 BFGS: 361 13:56:44 -324.270540 0.0000 BFGS: 362 13:56:44 -324.270540 0.0000 Minimization converged after 362 steps. Maximum force component: 8.621597335248922e-09 eV/Angstrom Maximum stress component: 3.192806456341872e-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 = [[0.42178062 0.97707936 0.71764209] [0.79327751 0.69147277 0.74666947] [0.90055402 0.70434186 0.42514147] [0.68097254 0.87106623 0.53416198] [0.14628695 0.01236925 0.23462966] [0.92336505 0.18216066 0.35406744] [0.99569495 0.75527257 0.08937925] [0.62154668 0.05954481 0.26106174] [0.82751456 0.92013468 0.21154724] [0.94015928 0.49635341 0.69613646] [0.55868666 0.77883557 0.87272954] [0.2064706 0.10612424 0.76134445] [0.09241329 0.5288706 0.27217186] [0.4654027 0.22714551 0.0980915 ] [0.03365425 0.27269444 0.88065591] [0.88544095 0.01703782 0.74188138] [0.12284682 0.84453246 0.6190057 ] [0.13898252 0.32547655 0.54815586] [0.35753667 0.15840744 0.43801577] [0.90516699 0.44347334 0.03611039] [0.42040936 0.91968808 0.05546292] [0.25137347 0.34295757 0.22509647] [0.70815972 0.19605957 0.91626908] [0.21961704 0.67285231 0.93819074] [0.96618463 0.84777018 0.23226627] [0.76010342 0.00757286 0.33797615] [0.93900664 0.68063474 0.62321324] [0.72608463 0.83608327 0.73031818] [0.05165151 0.60525699 0.08576175] [0.55269794 0.10374782 0.08260255] [0.28176475 0.02403737 0.63498021] [0.06982147 0.18037 0.7406848 ] [0.30960545 0.19218032 0.24274084] [0.1040333 0.35077933 0.34937087] [0.40989548 0.83434142 0.89429886] [0.90035757 0.35190459 0.88143789]] cellpar = Cell([[8.813940705528882, -0.35339498511595385, -0.30738745428385394], [-3.551489916634776, 8.033289107176657, 0.34221999283546306], [0.8611405086111124, 2.0283918906163803, 7.571114536532099]]) forces = [[-3.42865629e-09 -3.90426522e-09 -9.23009242e-10] [-3.35931147e-09 -2.04936227e-09 -4.83472843e-09] [-1.46834677e-09 -6.39663326e-09 -2.74722309e-09] [-9.72494046e-10 2.24469827e-09 -4.06711433e-09] [-2.00650243e-09 3.81303442e-10 2.95518828e-09] [-5.77590750e-10 3.14522167e-09 -7.43517524e-09] [ 2.25525893e-09 1.28296148e-09 -1.38549008e-09] [-1.77755516e-09 -1.53935934e-09 7.42438638e-10] [-1.28529658e-09 -4.71810967e-10 -9.16455027e-10] [ 1.42185463e-09 -6.49658281e-10 3.69593105e-09] [ 7.23198834e-10 2.48444537e-09 -2.45462749e-09] [-2.34597016e-09 -8.62159734e-09 6.87388142e-09] [ 4.76040995e-09 5.19582642e-09 4.01763692e-09] [ 5.70084183e-10 2.18980302e-09 4.37757525e-09] [ 1.85501569e-09 -4.71868769e-10 -3.90766033e-10] [-2.28617449e-09 1.17809543e-09 -5.44065436e-09] [-3.47068361e-09 -4.36152624e-09 -2.60979927e-09] [ 4.54998993e-09 -3.28715843e-09 -1.27015748e-09] [-5.94365692e-09 4.91329078e-11 4.21804155e-09] [ 5.90344872e-09 7.21340907e-10 5.99619921e-09] [-1.77469667e-09 4.58191126e-09 -5.32951452e-09] [-7.62981573e-10 1.73610989e-09 -4.86172759e-09] [ 3.16252961e-09 4.36421589e-09 6.65360141e-09] [ 4.76329300e-09 -8.41750080e-10 4.50185582e-09] [-1.18366597e-09 -1.28461379e-09 -5.08934713e-10] [-7.65185413e-10 1.99871591e-09 -3.54241299e-09] [-3.09822587e-09 -5.03954544e-09 -2.54926349e-09] [-8.10572275e-10 6.81153062e-10 -4.48914584e-09] [ 4.37019817e-09 2.48709003e-09 4.49617332e-09] [-5.28625265e-10 3.20947795e-09 1.73760413e-09] [-3.85588690e-09 -4.78359694e-09 2.28013712e-09] [ 7.14316785e-10 -1.37896583e-09 9.16690594e-12] [-1.64722812e-09 9.80160499e-10 1.63992864e-09] [ 2.33672755e-09 2.32116022e-09 -1.57750556e-09] [ 1.24006547e-09 1.14749993e-09 -1.66515918e-09] [ 4.72292735e-09 2.70138896e-09 4.80349916e-09]] stress = [ 3.19280646e-10 1.89858962e-10 9.65709209e-11 -2.79019957e-11 -7.90644126e-11 7.17917654e-11] energy per atom = -9.007514995309487 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0