element(s): ['Al', 'Co'] AFLOW prototype label: A13B4_oP102_31_17a11b_8a2b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'y8', 'z8', 'y9', 'z9', 'y10', 'z10', 'y11', 'z11', 'y12', 'z12', 'y13', 'z13', 'y14', 'z14', 'y15', 'z15', 'y16', 'z16', 'y17', 'z17', 'y18', 'z18', 'y19', 'z19', 'y20', 'z20', 'y21', 'z21', 'y22', 'z22', 'y23', 'z23', 'y24', 'z24', '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', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.1022', '1.5224877', '1.769038', '0.1011673', '0.97861122', '0.005907809', '0.81730305', '0.40402253', '0.58855075', '0.098056443', '0.2427526', '0.69667502', '0.99042811', '0.59340031', '0.20386975', '0.49547394', '0.010532839', '0.59091981', '0.38902013', '0.6759425', '0.67409496', '0.39844752', '0.85020098', '0.2491158', '0.4135078', '0.80466139', '0.83536862', '0.82027818', '0.15344215', '0.13619229', '0.67044287', '0.90909543', '0.44046457', '0.90610224', '0.62584975', '0.36488099', '0.1579156', '0.73105905', '0.51651475', '0.89499554', '0.99803248', '0.087421246', '0.51531602', '0.20016574', '0.82354083', '0.76869925', '0.31231485', '0.60520464', '0.83050491', '0.41286031', '0.31323888', '0.30011811', '0.005120395', '0.23095451', '0.079065091', '0.40639367', '0.22059641', '0.27857581', '0.27943365', '0.21909677', '0.51495961', '0.73616532', '0.22912558', '0.41984136', '0.42300738', '0.22081182', '0.29520281', '0.73110265', '0.20993895', '0.59121694', '0.54524507', '0.21956195', '0.22205322', '0.54866436', '0.21842993', '0.98436671', '0.093447887', '0.25050747', '0.24941434', '0.91443499', '0.20754423', '0.90901429', '0.28287428', '0.22055533', '0.20456323', '0.097947686', '0.2227616', '0.90680105', '0.73763771', '0.22207764', '0.59360336', '0.091325933'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] representative atom coordinates = [[0. 0.1011673 0.97861122] [0. 0.00590781 0.81730305] [0. 0.40402253 0.58855075] [0. 0.09805644 0.2427526 ] [0. 0.69667502 0.99042811] [0. 0.59340031 0.20386975] [0. 0.49547394 0.01053284] [0. 0.59091981 0.38902013] [0. 0.6759425 0.67409496] [0. 0.39844752 0.85020098] [0. 0.2491158 0.4135078 ] [0. 0.80466139 0.83536862] [0. 0.82027818 0.15344215] [0. 0.13619229 0.67044287] [0. 0.90909543 0.44046457] [0. 0.90610224 0.62584975] [0. 0.36488099 0.1579156 ] [0.23095451 0.07906509 0.40639367] [0.22059641 0.27857581 0.27943365] [0.21909677 0.51495961 0.73616532] [0.22912558 0.41984136 0.42300738] [0.22081182 0.29520281 0.73110265] [0.20993895 0.59121694 0.54524507] [0.21956195 0.22205322 0.54866436] [0.21842993 0.98436671 0.09344789] [0.25050747 0.24941434 0.91443499] [0.20754423 0.90901429 0.28287428] [0.22055533 0.20456323 0.09794769] [0. 0.73105905 0.51651475] [0. 0.89499554 0.99803248] [0. 0.08742125 0.51531602] [0. 0.20016574 0.82354083] [0. 0.76869925 0.31231485] [0. 0.60520464 0.83050491] [0. 0.41286031 0.31323888] [0. 0.30011811 0.00512039] [0.2227616 0.90680105 0.73763771] [0.22207764 0.59360336 0.09132593]] spacegroup = 31 cell = [[8.1022, 0, 0], [0, 12.3355, 0], [0, 0, 14.3331]] ========================================= Step Time Energy fmax BFGS: 0 16:15:24 -1300.265414 14.5063 BFGS: 1 16:15:24 -1309.657549 14.6688 BFGS: 2 16:15:25 -1315.046509 14.7171 BFGS: 3 16:15:25 -1319.673499 14.7537 BFGS: 4 16:15:25 -1323.929040 14.7794 BFGS: 5 16:15:26 -1327.930666 14.7909 BFGS: 6 16:15:27 -1331.762665 14.7991 BFGS: 7 16:15:28 -1335.471660 14.7952 BFGS: 8 16:15:28 -1339.092978 14.7883 BFGS: 9 16:15:28 -1342.653672 14.7763 BFGS: 10 16:15:29 -1346.173163 14.7840 BFGS: 11 16:15:29 -1349.663822 14.8161 BFGS: 12 16:15:29 -1353.132085 14.8430 BFGS: 13 16:15:30 -1356.582380 14.8668 BFGS: 14 16:15:30 -1360.015831 14.8873 BFGS: 15 16:15:30 -1363.428791 14.9045 BFGS: 16 16:15:30 -1366.818786 14.9180 BFGS: 17 16:15:30 -1370.182764 14.9296 BFGS: 18 16:15:31 -1373.516302 14.9365 BFGS: 19 16:15:31 -1376.816758 14.9410 BFGS: 20 16:15:31 -1380.081850 14.9417 BFGS: 21 16:15:31 -1383.309944 14.9392 BFGS: 22 16:15:32 -1386.500556 14.9344 BFGS: 23 16:15:32 -1389.654447 14.9284 BFGS: 24 16:15:32 -1392.773349 14.9180 BFGS: 25 16:15:32 -1395.861080 14.9042 BFGS: 26 16:15:33 -1398.922111 14.8887 BFGS: 27 16:15:33 -1401.960847 14.8698 BFGS: 28 16:15:34 -1404.978137 14.8483 BFGS: 29 16:15:34 -1407.975853 14.8251 BFGS: 30 16:15:34 -1410.953520 14.7995 BFGS: 31 16:15:34 -1413.908807 14.7720 BFGS: 32 16:15:35 -1416.839647 14.7429 BFGS: 33 16:15:35 -1419.743522 14.7123 BFGS: 34 16:15:36 -1422.618557 14.6795 BFGS: 35 16:15:36 -1425.462275 14.6462 BFGS: 36 16:15:36 -1428.273154 14.6101 BFGS: 37 16:15:36 -1431.051163 14.5713 BFGS: 38 16:15:36 -1433.798052 14.5317 BFGS: 39 16:15:37 -1436.515925 14.4899 BFGS: 40 16:15:37 -1439.205370 14.4469 BFGS: 41 16:15:37 -1441.867073 14.4033 BFGS: 42 16:15:37 -1444.502235 14.3583 BFGS: 43 16:15:37 -1447.111027 14.3125 BFGS: 44 16:15:38 -1449.693636 14.2649 BFGS: 45 16:15:38 -1452.250462 14.2169 BFGS: 46 16:15:38 -1454.781316 14.1671 BFGS: 47 16:15:38 -1457.284032 14.1180 BFGS: 48 16:15:38 -1459.758897 14.0670 BFGS: 49 16:15:39 -1462.204494 14.0160 BFGS: 50 16:15:39 -1464.620805 13.9633 BFGS: 51 16:15:39 -1467.006322 13.9114 BFGS: 52 16:15:39 -1469.361375 13.8576 BFGS: 53 16:15:39 -1471.685720 13.8029 BFGS: 54 16:15:40 -1473.980808 13.7480 BFGS: 55 16:15:40 -1476.245831 13.6918 BFGS: 56 16:15:40 -1478.483119 13.6363 BFGS: 57 16:15:40 -1480.692082 13.5788 BFGS: 58 16:15:40 -1482.872964 13.5213 BFGS: 59 16:15:41 -1485.027687 13.4630 BFGS: 60 16:15:41 -1487.156335 13.4032 BFGS: 61 16:15:41 -1489.262596 13.3450 BFGS: 62 16:15:41 -1491.343810 13.2832 BFGS: 63 16:15:42 -1493.406871 13.2239 BFGS: 64 16:15:42 -1495.447765 13.1607 BFGS: 65 16:15:42 -1497.471495 13.0989 BFGS: 66 16:15:42 -1499.477140 13.0353 BFGS: 67 16:15:43 -1501.466773 12.9716 BFGS: 68 16:15:43 -1503.442616 12.9089 BFGS: 69 16:15:44 -1505.402876 12.8429 BFGS: 70 16:15:44 -1507.351417 12.7796 BFGS: 71 16:15:44 -1509.284673 12.7125 BFGS: 72 16:15:45 -1511.207198 12.6484 BFGS: 73 16:15:45 -1513.115062 12.5816 BFGS: 74 16:15:46 -1515.010899 12.5173 BFGS: 75 16:15:46 -1516.892205 12.4521 BFGS: 76 16:15:47 -1518.758937 12.3871 BFGS: 77 16:15:47 -1520.608844 12.3229 BFGS: 78 16:15:47 -1522.441714 12.2605 BFGS: 79 16:15:47 -1524.256030 12.1980 BFGS: 80 16:15:48 -1526.051876 12.1375 BFGS: 81 16:15:48 -1527.828173 12.0787 BFGS: 82 16:15:48 -1529.585561 12.0231 BFGS: 83 16:15:49 -1531.325312 11.9673 BFGS: 84 16:15:50 -1533.047721 11.9143 BFGS: 85 16:15:50 -1534.754477 11.8628 BFGS: 86 16:15:50 -1536.447282 11.8141 BFGS: 87 16:15:50 -1538.128382 11.7676 BFGS: 88 16:15:50 -1539.799618 11.7224 BFGS: 89 16:15:51 -1541.463618 11.6795 BFGS: 90 16:15:51 -1543.122318 11.6383 BFGS: 91 16:15:51 -1544.776847 11.5988 BFGS: 92 16:15:52 -1546.428788 11.5595 BFGS: 93 16:15:52 -1548.078950 11.5216 BFGS: 94 16:15:52 -1549.727675 11.4850 BFGS: 95 16:15:53 -1551.375187 11.4488 BFGS: 96 16:15:53 -1553.021211 11.4126 BFGS: 97 16:15:54 -1554.664845 11.3769 BFGS: 98 16:15:54 -1556.305942 11.3416 BFGS: 99 16:15:54 -1557.943555 11.3081 BFGS: 100 16:15:54 -1559.576884 11.2735 BFGS: 101 16:15:55 -1561.205811 11.2391 BFGS: 102 16:15:55 -1562.830289 11.2056 BFGS: 103 16:15:55 -1564.449179 11.1716 BFGS: 104 16:15:55 -1566.062268 11.1384 BFGS: 105 16:15:55 -1567.668554 11.1046 BFGS: 106 16:15:55 -1569.267705 11.0717 BFGS: 107 16:15:56 -1570.858907 11.0373 BFGS: 108 16:15:56 -1572.442452 11.0028 BFGS: 109 16:15:56 -1574.017589 10.9695 BFGS: 110 16:15:56 -1575.584011 10.9342 BFGS: 111 16:15:57 -1577.142191 10.9012 BFGS: 112 16:15:57 -1578.691227 10.8656 BFGS: 113 16:15:58 -1580.231193 10.8309 BFGS: 114 16:15:58 -1581.761072 10.7944 BFGS: 115 16:15:58 -1583.281060 10.7583 BFGS: 116 16:15:59 -1584.790796 10.7208 BFGS: 117 16:15:59 -1586.290265 10.6846 BFGS: 118 16:15:59 -1587.778991 10.6479 BFGS: 119 16:16:00 -1589.256559 10.6088 BFGS: 120 16:16:00 -1590.723879 10.5714 BFGS: 121 16:16:00 -1592.179577 10.5306 BFGS: 122 16:16:01 -1593.624290 10.4913 BFGS: 123 16:16:01 -1595.056889 10.4486 BFGS: 124 16:16:02 -1596.477638 10.4065 BFGS: 125 16:16:02 -1597.886274 10.3632 BFGS: 126 16:16:03 -1599.282616 10.3200 BFGS: 127 16:16:03 -1600.666647 10.2752 BFGS: 128 16:16:04 -1602.037614 10.2292 BFGS: 129 16:16:04 -1603.396256 10.1833 BFGS: 130 16:16:05 -1604.741626 10.1355 BFGS: 131 16:16:05 -1606.073835 10.0866 BFGS: 132 16:16:05 -1607.393069 10.0402 BFGS: 133 16:16:06 -1608.698603 9.9897 BFGS: 134 16:16:06 -1609.990966 9.9382 BFGS: 135 16:16:07 -1611.269858 9.8863 BFGS: 136 16:16:07 -1612.535339 9.8326 BFGS: 137 16:16:08 -1613.786554 9.7791 BFGS: 138 16:16:08 -1615.023727 9.7234 BFGS: 139 16:16:09 -1616.246483 9.6681 BFGS: 140 16:16:09 -1617.454791 9.6104 BFGS: 141 16:16:09 -1618.648504 9.5529 BFGS: 142 16:16:10 -1619.827612 9.4938 BFGS: 143 16:16:10 -1620.991677 9.4332 BFGS: 144 16:16:10 -1622.141331 9.3725 BFGS: 145 16:16:11 -1623.275532 9.3092 BFGS: 146 16:16:11 -1624.395241 9.2467 BFGS: 147 16:16:12 -1625.499460 9.1810 BFGS: 148 16:16:12 -1626.588832 9.1171 BFGS: 149 16:16:13 -1627.663286 9.0503 BFGS: 150 16:16:13 -1628.722475 8.9828 BFGS: 151 16:16:13 -1629.766539 8.9142 BFGS: 152 16:16:14 -1630.794668 8.8431 BFGS: 153 16:16:14 -1631.808208 8.7739 BFGS: 154 16:16:15 -1632.806183 8.7008 BFGS: 155 16:16:15 -1633.789225 8.6293 BFGS: 156 16:16:15 -1634.757064 8.5567 BFGS: 157 16:16:16 -1635.709026 8.4823 BFGS: 158 16:16:16 -1636.646078 8.4074 BFGS: 159 16:16:16 -1637.567165 8.3310 BFGS: 160 16:16:17 -1638.473291 8.2542 BFGS: 161 16:16:17 -1639.363813 8.1763 BFGS: 162 16:16:17 -1640.239188 8.0976 BFGS: 163 16:16:18 -1641.099158 8.0188 BFGS: 164 16:16:18 -1641.943743 7.9373 BFGS: 165 16:16:19 -1642.773961 7.8580 BFGS: 166 16:16:19 -1643.588426 7.7759 BFGS: 167 16:16:19 -1644.388609 7.6946 BFGS: 168 16:16:19 -1645.173265 7.6101 BFGS: 169 16:16:20 -1645.943883 7.5266 BFGS: 170 16:16:20 -1646.699500 7.4417 BFGS: 171 16:16:20 -1647.440876 7.3552 BFGS: 172 16:16:20 -1648.167759 7.2708 BFGS: 173 16:16:21 -1648.880375 7.1833 BFGS: 174 16:16:21 -1649.579144 7.0990 BFGS: 175 16:16:21 -1650.264075 7.0101 BFGS: 176 16:16:22 -1650.935520 6.9234 BFGS: 177 16:16:22 -1651.593171 6.8351 BFGS: 178 16:16:23 -1652.237871 6.7466 BFGS: 179 16:16:23 -1652.869383 6.6582 BFGS: 180 16:16:23 -1653.488154 6.5680 BFGS: 181 16:16:24 -1654.093951 6.4784 BFGS: 182 16:16:25 -1654.687102 6.3884 BFGS: 183 16:16:25 -1655.268025 6.2987 BFGS: 184 16:16:25 -1655.836399 6.2064 BFGS: 185 16:16:26 -1656.392948 6.1156 BFGS: 186 16:16:26 -1656.937205 6.0227 BFGS: 187 16:16:26 -1657.470068 5.9327 BFGS: 188 16:16:26 -1657.991021 5.8388 BFGS: 189 16:16:27 -1658.501420 5.7489 BFGS: 190 16:16:27 -1659.000347 5.6555 BFGS: 191 16:16:27 -1659.488707 5.5642 BFGS: 192 16:16:27 -1659.966053 5.4706 BFGS: 193 16:16:27 -1660.433149 5.3782 BFGS: 194 16:16:27 -1660.889713 5.2852 BFGS: 195 16:16:27 -1661.336402 5.1926 BFGS: 196 16:16:27 -1661.772901 5.0989 BFGS: 197 16:16:28 -1662.200075 5.0071 BFGS: 198 16:16:28 -1662.617312 4.9117 BFGS: 199 16:16:28 -1663.025871 4.8201 BFGS: 200 16:16:29 -1663.424921 4.7248 BFGS: 201 16:16:29 -1663.815622 4.6332 BFGS: 202 16:16:29 -1664.197205 4.5377 BFGS: 203 16:16:29 -1664.570516 4.4464 BFGS: 204 16:16:29 -1664.935259 4.3518 BFGS: 205 16:16:29 -1665.291982 4.2598 BFGS: 206 16:16:30 -1665.640479 4.1632 BFGS: 207 16:16:30 -1665.981361 4.0708 BFGS: 208 16:16:30 -1666.314498 3.9749 BFGS: 209 16:16:30 -1666.640223 3.8827 BFGS: 210 16:16:31 -1666.958585 3.7871 BFGS: 211 16:16:31 -1667.269812 3.6941 BFGS: 212 16:16:31 -1667.574225 3.6000 BFGS: 213 16:16:31 -1667.871721 3.5052 BFGS: 214 16:16:31 -1668.162523 3.4104 BFGS: 215 16:16:31 -1668.446702 3.3156 BFGS: 216 16:16:31 -1668.724524 3.2212 BFGS: 217 16:16:32 -1668.996102 3.1266 BFGS: 218 16:16:32 -1669.261641 3.0321 BFGS: 219 16:16:32 -1669.521157 2.9372 BFGS: 220 16:16:32 -1669.774862 2.8432 BFGS: 221 16:16:32 -1670.022930 2.7486 BFGS: 222 16:16:33 -1670.265521 2.6548 BFGS: 223 16:16:33 -1670.502670 2.5619 BFGS: 224 16:16:33 -1670.734478 2.4676 BFGS: 225 16:16:33 -1670.961045 2.3736 BFGS: 226 16:16:34 -1671.182387 2.2782 BFGS: 227 16:16:34 -1671.398676 2.2208 BFGS: 228 16:16:34 -1671.609935 2.2082 BFGS: 229 16:16:34 -1671.816338 2.2098 BFGS: 230 16:16:35 -1672.017915 2.1976 BFGS: 231 16:16:35 -1672.214736 2.2070 BFGS: 232 16:16:35 -1672.407026 2.1963 BFGS: 233 16:16:36 -1672.594527 2.2086 BFGS: 234 16:16:36 -1672.777570 2.2034 BFGS: 235 16:16:36 -1672.956077 2.2156 BFGS: 236 16:16:37 -1673.130296 2.2205 BFGS: 237 16:16:37 -1673.300101 2.2301 BFGS: 238 16:16:37 -1673.465687 2.2432 BFGS: 239 16:16:38 -1673.627045 2.2529 BFGS: 240 16:16:38 -1673.784373 2.2716 BFGS: 241 16:16:39 -1673.937653 2.2848 BFGS: 242 16:16:39 -1674.087120 2.3064 BFGS: 243 16:16:40 -1674.232646 2.3471 BFGS: 244 16:16:40 -1674.374651 2.4112 BFGS: 245 16:16:40 -1674.513061 2.4736 BFGS: 246 16:16:41 -1674.648199 2.5359 BFGS: 247 16:16:41 -1674.780064 2.5943 BFGS: 248 16:16:42 -1674.908832 2.6529 BFGS: 249 16:16:42 -1675.034571 2.7084 BFGS: 250 16:16:42 -1675.157507 2.7630 BFGS: 251 16:16:43 -1675.277839 2.8159 BFGS: 252 16:16:43 -1675.395751 2.8672 BFGS: 253 16:16:44 -1675.511542 2.9172 BFGS: 254 16:16:44 -1675.625308 2.9643 BFGS: 255 16:16:44 -1675.737359 3.0111 BFGS: 256 16:16:44 -1675.847768 3.0547 BFGS: 257 16:16:45 -1675.956918 3.0973 BFGS: 258 16:16:45 -1676.064907 3.1386 BFGS: 259 16:16:45 -1676.172050 3.1778 BFGS: 260 16:16:46 -1676.278575 3.2163 BFGS: 261 16:16:46 -1676.384744 3.2524 BFGS: 262 16:16:46 -1676.490979 3.2870 BFGS: 263 16:16:46 -1676.597268 3.3206 BFGS: 264 16:16:47 -1676.703900 3.3510 BFGS: 265 16:16:47 -1676.810929 3.3822 BFGS: 266 16:16:47 -1676.918695 3.4088 BFGS: 267 16:16:47 -1677.027444 3.4383 BFGS: 268 16:16:47 -1677.137325 3.4626 BFGS: 269 16:16:48 -1677.248512 3.4879 BFGS: 270 16:16:48 -1677.361095 3.5113 BFGS: 271 16:16:48 -1677.475224 3.5336 BFGS: 272 16:16:48 -1677.591078 3.5553 BFGS: 273 16:16:49 -1677.708522 3.5752 BFGS: 274 16:16:49 -1677.827761 3.5953 BFGS: 275 16:16:49 -1677.948751 3.6140 BFGS: 276 16:16:49 -1678.071537 3.6318 BFGS: 277 16:16:50 -1678.196224 3.6493 BFGS: 278 16:16:50 -1678.322630 3.6654 BFGS: 279 16:16:50 -1678.450828 3.6916 BFGS: 280 16:16:50 -1678.580698 3.7346 BFGS: 281 16:16:51 -1678.712345 3.7869 BFGS: 282 16:16:51 -1678.845632 3.8318 BFGS: 283 16:16:51 -1678.980586 3.8840 BFGS: 284 16:16:52 -1679.117039 3.9334 BFGS: 285 16:16:52 -1679.254908 3.9833 BFGS: 286 16:16:52 -1679.394252 4.0297 BFGS: 287 16:16:52 -1679.534913 4.0775 BFGS: 288 16:16:52 -1679.676851 4.1217 BFGS: 289 16:16:53 -1679.819987 4.1674 BFGS: 290 16:16:53 -1679.964341 4.2110 BFGS: 291 16:16:53 -1680.109838 4.2540 BFGS: 292 16:16:53 -1680.256343 4.3027 BFGS: 293 16:16:53 -1680.403615 4.3632 BFGS: 294 16:16:54 -1680.551908 4.4267 BFGS: 295 16:16:54 -1680.700824 4.4877 BFGS: 296 16:16:54 -1680.850559 4.5511 BFGS: 297 16:16:54 -1681.000799 4.6131 BFGS: 298 16:16:55 -1681.151560 4.6767 BFGS: 299 16:16:55 -1681.302736 4.7391 BFGS: 300 16:16:55 -1681.454347 4.8023 BFGS: 301 16:16:56 -1681.606394 4.8662 BFGS: 302 16:16:56 -1681.758886 4.9306 BFGS: 303 16:16:56 -1681.911644 4.9958 BFGS: 304 16:16:56 -1682.064704 5.0597 BFGS: 305 16:16:56 -1682.218213 5.1250 BFGS: 306 16:16:57 -1682.371869 5.1891 BFGS: 307 16:16:57 -1682.526121 5.2545 BFGS: 308 16:16:57 -1682.680441 5.3189 BFGS: 309 16:16:57 -1682.835354 5.3848 BFGS: 310 16:16:57 -1682.990566 5.4482 BFGS: 311 16:16:57 -1683.146561 5.5140 BFGS: 312 16:16:58 -1683.302914 5.5761 BFGS: 313 16:16:58 -1683.460159 5.6412 BFGS: 314 16:16:58 -1683.617981 5.7035 BFGS: 315 16:16:58 -1683.777122 5.7666 BFGS: 316 16:16:58 -1683.936956 5.8268 BFGS: 317 16:16:58 -1684.098194 5.8877 BFGS: 318 16:16:58 -1684.260715 5.9472 BFGS: 319 16:16:59 -1684.424994 6.0050 BFGS: 320 16:16:59 -1684.591200 6.0608 BFGS: 321 16:16:59 -1684.759488 6.1154 BFGS: 322 16:16:59 -1684.930241 6.1690 BFGS: 323 16:16:59 -1685.103704 6.2188 BFGS: 324 16:17:00 -1685.279858 6.2663 BFGS: 325 16:17:00 -1685.459028 6.3121 BFGS: 326 16:17:00 -1685.641014 6.3532 BFGS: 327 16:17:00 -1685.826542 6.3932 BFGS: 328 16:17:00 -1686.015655 6.4284 BFGS: 329 16:17:00 -1686.208748 6.4613 BFGS: 330 16:17:00 -1686.405970 6.4893 BFGS: 331 16:17:01 -1686.607091 6.5140 BFGS: 332 16:17:01 -1686.810076 6.5332 BFGS: 333 16:17:01 -1687.014722 6.5492 BFGS: 334 16:17:01 -1687.221311 6.5595 BFGS: 335 16:17:01 -1687.430046 6.5668 BFGS: 336 16:17:01 -1687.640936 6.5677 BFGS: 337 16:17:01 -1687.854147 6.5643 BFGS: 338 16:17:01 -1688.069381 6.5551 BFGS: 339 16:17:02 -1688.286848 6.5428 BFGS: 340 16:17:02 -1688.506402 6.5242 BFGS: 341 16:17:02 -1688.728128 6.5019 BFGS: 342 16:17:02 -1688.951753 6.4757 BFGS: 343 16:17:02 -1689.177108 6.4432 BFGS: 344 16:17:02 -1689.404265 6.4075 BFGS: 345 16:17:02 -1689.633375 6.3656 BFGS: 346 16:17:02 -1689.864323 6.3205 BFGS: 347 16:17:03 -1690.097325 6.2707 BFGS: 348 16:17:03 -1690.331815 6.2158 BFGS: 349 16:17:03 -1690.568297 6.1566 BFGS: 350 16:17:03 -1690.805803 6.0923 BFGS: 351 16:17:03 -1691.044895 6.0249 BFGS: 352 16:17:03 -1691.285069 5.9524 BFGS: 353 16:17:03 -1691.526633 5.8759 BFGS: 354 16:17:03 -1691.769180 5.7946 BFGS: 355 16:17:03 -1692.012592 5.7092 BFGS: 356 16:17:04 -1692.256966 5.6189 BFGS: 357 16:17:04 -1692.501876 5.5261 BFGS: 358 16:17:04 -1692.747338 5.4274 BFGS: 359 16:17:04 -1692.993339 5.3261 BFGS: 360 16:17:04 -1693.239095 5.2193 BFGS: 361 16:17:04 -1693.485193 5.1079 BFGS: 362 16:17:04 -1693.730757 4.9926 BFGS: 363 16:17:04 -1693.976668 4.8730 BFGS: 364 16:17:04 -1694.221811 4.7489 BFGS: 365 16:17:05 -1694.467389 4.6207 BFGS: 366 16:17:05 -1694.709921 4.4878 BFGS: 367 16:17:05 -1694.943734 4.3563 BFGS: 368 16:17:05 -1695.169271 4.2230 BFGS: 369 16:17:05 -1695.386899 4.0918 BFGS: 370 16:17:05 -1695.597212 3.9589 BFGS: 371 16:17:05 -1695.800339 3.8281 BFGS: 372 16:17:05 -1695.996975 3.6962 BFGS: 373 16:17:05 -1696.187007 3.5652 BFGS: 374 16:17:05 -1696.371256 3.4342 BFGS: 375 16:17:05 -1696.549546 3.3043 BFGS: 376 16:17:06 -1696.722643 3.1745 BFGS: 377 16:17:06 -1696.890349 3.0449 BFGS: 378 16:17:06 -1697.053313 2.9159 BFGS: 379 16:17:06 -1697.211467 2.7874 BFGS: 380 16:17:06 -1697.365290 2.6608 BFGS: 381 16:17:06 -1697.514778 2.5326 BFGS: 382 16:17:06 -1697.660327 2.5173 BFGS: 383 16:17:06 -1697.801941 2.4322 BFGS: 384 16:17:06 -1697.940018 2.4110 BFGS: 385 16:17:07 -1698.074567 2.3778 BFGS: 386 16:17:07 -1698.205863 2.3432 BFGS: 387 16:17:07 -1698.334113 2.3171 BFGS: 388 16:17:07 -1698.459410 2.2803 BFGS: 389 16:17:07 -1698.582079 2.2513 BFGS: 390 16:17:07 -1698.702135 2.2134 BFGS: 391 16:17:07 -1698.819870 2.1827 BFGS: 392 16:17:08 -1698.935248 2.1445 BFGS: 393 16:17:08 -1699.048603 2.1075 BFGS: 394 16:17:08 -1699.159812 2.0650 BFGS: 395 16:17:08 -1699.269281 2.0244 BFGS: 396 16:17:08 -1699.376850 1.9801 BFGS: 397 16:17:09 -1699.482922 1.9359 BFGS: 398 16:17:09 -1699.587401 1.8887 BFGS: 399 16:17:09 -1699.690683 1.8414 BFGS: 400 16:17:09 -1699.792614 1.7910 BFGS: 401 16:17:10 -1699.893467 1.7402 BFGS: 402 16:17:10 -1699.993228 1.6849 BFGS: 403 16:17:10 -1700.091983 1.6307 BFGS: 404 16:17:10 -1700.189886 1.5694 BFGS: 405 16:17:10 -1700.286898 1.5214 BFGS: 406 16:17:11 -1700.383246 1.4592 BFGS: 407 16:17:11 -1700.478809 1.4315 BFGS: 408 16:17:11 -1700.573834 1.3723 BFGS: 409 16:17:11 -1700.668338 1.3262 BFGS: 410 16:17:11 -1700.762667 1.2669 BFGS: 411 16:17:11 -1700.856983 1.1983 BFGS: 412 16:17:11 -1700.951983 1.1316 BFGS: 413 16:17:12 -1701.036581 1.0425 BFGS: 414 16:17:12 -1701.110567 0.9765 BFGS: 415 16:17:12 -1701.177114 0.9584 BFGS: 416 16:17:12 -1701.238220 0.9776 BFGS: 417 16:17:12 -1701.295595 0.9827 BFGS: 418 16:17:12 -1701.350305 0.9775 BFGS: 419 16:17:12 -1701.403077 0.9602 BFGS: 420 16:17:13 -1701.454328 0.9328 BFGS: 421 16:17:13 -1701.504325 0.8947 BFGS: 422 16:17:13 -1701.553109 0.8472 BFGS: 423 16:17:13 -1701.600581 0.7879 BFGS: 424 16:17:13 -1701.646522 0.7184 BFGS: 425 16:17:13 -1701.690582 0.6342 BFGS: 426 16:17:13 -1701.732226 0.5362 BFGS: 427 16:17:13 -1701.770660 0.4170 BFGS: 428 16:17:13 -1701.799191 0.2982 BFGS: 429 16:17:13 -1701.819145 0.2785 BFGS: 430 16:17:13 -1701.833287 0.3243 BFGS: 431 16:17:13 -1701.844082 0.3399 BFGS: 432 16:17:14 -1701.852031 0.3112 BFGS: 433 16:17:14 -1701.858882 0.3345 BFGS: 434 16:17:14 -1701.863668 0.3222 BFGS: 435 16:17:14 -1701.867305 0.3312 BFGS: 436 16:17:14 -1701.872361 0.2615 BFGS: 437 16:17:14 -1701.877793 0.1938 BFGS: 438 16:17:14 -1701.881084 0.1208 BFGS: 439 16:17:14 -1701.882843 0.1013 BFGS: 440 16:17:14 -1701.884450 0.0907 BFGS: 441 16:17:14 -1701.886271 0.0795 BFGS: 442 16:17:14 -1701.887583 0.0559 BFGS: 443 16:17:14 -1701.888287 0.0476 BFGS: 444 16:17:15 -1701.888917 0.0512 BFGS: 445 16:17:15 -1701.889612 0.0448 BFGS: 446 16:17:15 -1701.890130 0.0231 BFGS: 447 16:17:15 -1701.890329 0.0246 BFGS: 448 16:17:15 -1701.890443 0.0214 BFGS: 449 16:17:15 -1701.890512 0.0178 BFGS: 450 16:17:15 -1701.890549 0.0123 BFGS: 451 16:17:15 -1701.890562 0.0079 BFGS: 452 16:17:15 -1701.890569 0.0064 BFGS: 453 16:17:15 -1701.890573 0.0063 BFGS: 454 16:17:15 -1701.890577 0.0064 BFGS: 455 16:17:16 -1701.890579 0.0061 BFGS: 456 16:17:16 -1701.890583 0.0059 BFGS: 457 16:17:16 -1701.890585 0.0056 BFGS: 458 16:17:16 -1701.890587 0.0049 BFGS: 459 16:17:16 -1701.890589 0.0040 BFGS: 460 16:17:16 -1701.890591 0.0030 BFGS: 461 16:17:16 -1701.890593 0.0025 BFGS: 462 16:17:16 -1701.890594 0.0018 BFGS: 463 16:17:16 -1701.890594 0.0012 BFGS: 464 16:17:16 -1701.890595 0.0009 BFGS: 465 16:17:16 -1701.890595 0.0015 BFGS: 466 16:17:17 -1701.890595 0.0018 BFGS: 467 16:17:17 -1701.890595 0.0003 BFGS: 468 16:17:17 -1701.890595 0.0002 BFGS: 469 16:17:17 -1701.890595 0.0002 BFGS: 470 16:17:17 -1701.890595 0.0002 BFGS: 471 16:17:17 -1701.890595 0.0001 BFGS: 472 16:17:17 -1701.890595 0.0001 BFGS: 473 16:17:17 -1701.890595 0.0001 BFGS: 474 16:17:17 -1701.890595 0.0001 BFGS: 475 16:17:17 -1701.890595 0.0000 BFGS: 476 16:17:17 -1701.890595 0.0000 BFGS: 477 16:17:17 -1701.890595 0.0000 BFGS: 478 16:17:18 -1701.890595 0.0000 BFGS: 479 16:17:18 -1701.890595 0.0000 BFGS: 480 16:17:18 -1701.890595 0.0000 BFGS: 481 16:17:18 -1701.890595 0.0000 BFGS: 482 16:17:18 -1701.890595 0.0000 BFGS: 483 16:17:18 -1701.890595 0.0000 BFGS: 484 16:17:18 -1701.890595 0.0000 BFGS: 485 16:17:18 -1701.890595 0.0000 BFGS: 486 16:17:18 -1701.890595 0.0000 BFGS: 487 16:17:18 -1701.890595 0.0000 BFGS: 488 16:17:18 -1701.890595 0.0000 BFGS: 489 16:17:18 -1701.890595 0.0000 BFGS: 490 16:17:19 -1701.890595 0.0000 BFGS: 491 16:17:19 -1701.890595 0.0000 BFGS: 492 16:17:19 -1701.890595 0.0000 BFGS: 493 16:17:19 -1701.890595 0.0000 BFGS: 494 16:17:19 -1701.890595 0.0000 BFGS: 495 16:17:19 -1701.890595 0.0000 BFGS: 496 16:17:19 -1701.890595 0.0000 BFGS: 497 16:17:19 -1701.890595 0.0000 BFGS: 498 16:17:19 -1701.890595 0.0000 BFGS: 499 16:17:19 -1701.890595 0.0000 BFGS: 500 16:17:20 -1701.890595 0.0000 BFGS: 501 16:17:20 -1701.890595 0.0000 Minimization converged after 501 steps. Maximum force component: 1.05776213563802e-08 eV/Angstrom Maximum stress component: 7.649631907802541e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0.00000000e+00 9.72346265e-02 1.07519447e-01] [5.00000000e-01 9.02765374e-01 6.07519447e-01] [3.72066175e-49 9.37185038e-03 8.34381233e-01] [5.00000000e-01 9.90628150e-01 3.34381233e-01] [0.00000000e+00 4.09813270e-01 6.05666091e-01] [5.00000000e-01 5.90186730e-01 1.05666091e-01] [0.00000000e+00 7.27184736e-02 2.66731972e-01] [5.00000000e-01 9.27281526e-01 7.66731972e-01] [0.00000000e+00 7.05370513e-01 9.82755763e-01] [5.00000000e-01 2.94629487e-01 4.82755763e-01] [0.00000000e+00 5.90718891e-01 2.38713726e-01] [5.00000000e-01 4.09281109e-01 7.38713726e-01] [0.00000000e+00 4.84175713e-01 9.78278626e-01] [5.00000000e-01 5.15824287e-01 4.78278626e-01] [0.00000000e+00 5.72767805e-01 4.05408184e-01] [5.00000000e-01 4.27232195e-01 9.05408184e-01] [0.00000000e+00 6.88807470e-01 6.84581867e-01] [5.00000000e-01 3.11192530e-01 1.84581867e-01] [0.00000000e+00 4.05382567e-01 8.23305056e-01] [5.00000000e-01 5.94617433e-01 3.23305056e-01] [0.00000000e+00 2.47533571e-01 4.06090380e-01] [5.00000000e-01 7.52466429e-01 9.06090380e-01] [0.00000000e+00 8.01907831e-01 8.29904753e-01] [5.00000000e-01 1.98092169e-01 3.29904753e-01] [0.00000000e+00 7.83901128e-01 1.45546965e-01] [5.00000000e-01 2.16098872e-01 6.45546965e-01] [0.00000000e+00 1.28100860e-01 6.77744922e-01] [5.00000000e-01 8.71899140e-01 1.77744922e-01] [0.00000000e+00 9.35967874e-01 3.99459133e-01] [5.00000000e-01 6.40321265e-02 8.99459133e-01] [0.00000000e+00 9.09168524e-01 5.71552011e-01] [5.00000000e-01 9.08314755e-02 7.15520110e-02] [0.00000000e+00 3.91429059e-01 1.38411140e-01] [5.00000000e-01 6.08570941e-01 6.38411140e-01] [2.25123052e-01 9.56065676e-02 3.85750222e-01] [2.74876948e-01 9.04393432e-01 8.85750222e-01] [7.25123052e-01 9.04393432e-01 8.85750222e-01] [7.74876948e-01 9.56065676e-02 3.85750222e-01] [1.88242520e-01 2.59836956e-01 2.62687241e-01] [3.11757480e-01 7.40163044e-01 7.62687241e-01] [6.88242520e-01 7.40163044e-01 7.62687241e-01] [8.11757480e-01 2.59836956e-01 2.62687241e-01] [2.00236842e-01 5.25522253e-01 7.18790720e-01] [2.99763158e-01 4.74477747e-01 2.18790720e-01] [7.00236842e-01 4.74477747e-01 2.18790720e-01] [7.99763158e-01 5.25522253e-01 7.18790720e-01] [1.96448851e-01 4.08403849e-01 4.46243904e-01] [3.03551149e-01 5.91596151e-01 9.46243904e-01] [6.96448851e-01 5.91596151e-01 9.46243904e-01] [8.03551149e-01 4.08403849e-01 4.46243904e-01] [1.98252407e-01 2.93597887e-01 7.17619840e-01] [3.01747593e-01 7.06402113e-01 2.17619840e-01] [6.98252407e-01 7.06402113e-01 2.17619840e-01] [8.01747593e-01 2.93597887e-01 7.17619840e-01] [1.80200122e-01 5.81172301e-01 5.51418613e-01] [3.19799878e-01 4.18827699e-01 5.14186125e-02] [6.80200122e-01 4.18827699e-01 5.14186125e-02] [8.19799878e-01 5.81172301e-01 5.51418613e-01] [1.86868151e-01 2.40857486e-01 5.52418683e-01] [3.13131849e-01 7.59142514e-01 5.24186829e-02] [6.86868151e-01 7.59142514e-01 5.24186829e-02] [8.13131849e-01 2.40857486e-01 5.52418683e-01] [2.17588939e-01 9.45935322e-01 1.04281710e-01] [2.82411061e-01 5.40646780e-02 6.04281710e-01] [7.17588939e-01 5.40646780e-02 6.04281710e-01] [7.82411061e-01 9.45935322e-01 1.04281710e-01] [1.86229752e-01 9.13287623e-02 9.66665640e-01] [3.13770248e-01 9.08671238e-01 4.66665640e-01] [6.86229752e-01 9.08671238e-01 4.66665640e-01] [8.13770248e-01 9.13287623e-02 9.66665640e-01] [2.06106211e-01 9.03385226e-01 2.67842575e-01] [2.93893789e-01 9.66147742e-02 7.67842575e-01] [7.06106211e-01 9.66147742e-02 7.67842575e-01] [7.93893789e-01 9.03385226e-01 2.67842575e-01] [2.42386927e-01 2.32283598e-01 9.84869267e-02] [2.57613073e-01 7.67716402e-01 5.98486927e-01] [7.42386927e-01 7.67716402e-01 5.98486927e-01] [7.57613073e-01 2.32283598e-01 9.84869267e-02] [0.00000000e+00 7.45483481e-01 4.84830665e-01] [5.00000000e-01 2.54516519e-01 9.84830665e-01] [0.00000000e+00 9.05884159e-01 9.83987476e-01] [5.00000000e-01 9.41158413e-02 4.83987476e-01] [0.00000000e+00 8.51797991e-02 5.08673245e-01] [5.00000000e-01 9.14820201e-01 8.67324464e-03] [0.00000000e+00 2.03872155e-01 8.37599746e-01] [5.00000000e-01 7.96127845e-01 3.37599746e-01] [0.00000000e+00 7.56043839e-01 3.21456293e-01] [5.00000000e-01 2.43956161e-01 8.21456293e-01] [0.00000000e+00 6.04790223e-01 8.40930033e-01] [5.00000000e-01 3.95209777e-01 3.40930033e-01] [0.00000000e+00 4.14850079e-01 3.07104086e-01] [5.00000000e-01 5.85149921e-01 8.07104086e-01] [0.00000000e+00 2.83594107e-01 9.87053196e-01] [5.00000000e-01 7.16405893e-01 4.87053196e-01] [1.75117578e-01 9.14029394e-01 7.12702290e-01] [3.24882422e-01 8.59706063e-02 2.12702290e-01] [6.75117578e-01 8.59706063e-02 2.12702290e-01] [8.24882422e-01 9.14029394e-01 7.12702290e-01] [1.64925796e-01 5.88542606e-01 9.73986497e-02] [3.35074204e-01 4.11457394e-01 5.97398650e-01] [6.64925796e-01 4.11457394e-01 5.97398650e-01] [8.35074204e-01 5.88542606e-01 9.73986497e-02]] cellpar = Cell([6.621488028804396, 11.550262540249037, 14.013182964480155]) forces = [[ 0.00000000e+00 1.94625704e-09 -2.47173138e-09] [ 0.00000000e+00 -1.94625704e-09 -2.47173138e-09] [ 0.00000000e+00 4.94536251e-10 -9.47014644e-10] [ 0.00000000e+00 -4.94536251e-10 -9.47014644e-10] [-8.35749286e-29 4.62298788e-09 5.55729035e-09] [ 4.17874643e-29 -4.62298788e-09 5.55729035e-09] [ 0.00000000e+00 -3.23779310e-09 -3.96468592e-09] [ 0.00000000e+00 3.23779310e-09 -3.96468592e-09] [ 2.08937322e-29 3.82088008e-09 -9.26492165e-10] [-4.17874643e-29 -3.82088008e-09 -9.26492165e-10] [-1.04468661e-29 2.19735585e-09 -2.99300997e-09] [ 5.22343304e-30 -2.19735585e-09 -2.99300997e-09] [ 0.00000000e+00 -4.01866191e-09 1.95807061e-10] [-1.04468661e-29 4.01866191e-09 1.95807061e-10] [ 1.04468661e-29 -8.55830470e-10 -1.64914691e-09] [-1.04468661e-29 8.55830470e-10 -1.64914691e-09] [ 0.00000000e+00 -5.13353225e-09 -2.55017930e-09] [-1.95878739e-30 5.13353225e-09 -2.55017930e-09] [ 0.00000000e+00 5.01323158e-10 2.12318064e-10] [ 0.00000000e+00 -5.01323158e-10 2.12318064e-10] [ 0.00000000e+00 1.34485190e-09 1.05552953e-09] [-1.79555511e-30 -1.34485190e-09 1.05552953e-09] [ 0.00000000e+00 -1.72198536e-09 1.14703121e-09] [ 0.00000000e+00 1.72198536e-09 1.14703121e-09] [-1.30585826e-30 2.47680133e-09 4.26723532e-09] [ 0.00000000e+00 -2.47680133e-09 4.26723532e-09] [ 0.00000000e+00 6.91706848e-09 -2.75906436e-09] [ 7.83514956e-30 -6.91706848e-09 -2.75906436e-09] [ 4.17874643e-29 2.45934621e-09 2.47989085e-10] [-2.08937322e-29 -2.45934621e-09 2.47989085e-10] [ 0.00000000e+00 -2.99091621e-10 2.22450745e-09] [-2.61171652e-30 2.99091621e-10 2.22450745e-09] [ 0.00000000e+00 4.83248790e-10 1.80382727e-09] [-2.61171652e-30 -4.83248790e-10 1.80382727e-09] [-2.07795822e-09 -5.43384147e-10 1.20668680e-09] [ 2.07795822e-09 5.43384147e-10 1.20668680e-09] [-2.07795822e-09 5.43384147e-10 1.20668680e-09] [ 2.07795822e-09 -5.43384147e-10 1.20668680e-09] [ 1.91699481e-09 5.28861175e-10 -1.15755231e-10] [-1.91699481e-09 -5.28861175e-10 -1.15755231e-10] [ 1.91699481e-09 -5.28861175e-10 -1.15755231e-10] [-1.91699481e-09 5.28861175e-10 -1.15755231e-10] [-2.34159151e-10 -1.44236528e-09 4.00522574e-10] [ 2.34159151e-10 1.44236528e-09 4.00522574e-10] [-2.34159151e-10 1.44236528e-09 4.00522574e-10] [ 2.34159151e-10 -1.44236528e-09 4.00522574e-10] [ 4.67388889e-10 1.30094704e-09 -3.54059157e-09] [-4.67388889e-10 -1.30094704e-09 -3.54059157e-09] [ 4.67388889e-10 -1.30094704e-09 -3.54059157e-09] [-4.67388889e-10 1.30094704e-09 -3.54059157e-09] [ 7.04118170e-10 2.05440350e-09 7.31699632e-10] [-7.04118170e-10 -2.05440350e-09 7.31699632e-10] [ 7.04118170e-10 -2.05440350e-09 7.31699632e-10] [-7.04118170e-10 2.05440350e-09 7.31699632e-10] [-2.50775159e-09 -1.56425972e-09 -5.13451039e-10] [ 2.50775159e-09 1.56425972e-09 -5.13451039e-10] [-2.50775159e-09 1.56425972e-09 -5.13451039e-10] [ 2.50775159e-09 -1.56425972e-09 -5.13451039e-10] [-3.61807245e-10 2.85880482e-09 2.09794400e-09] [ 3.61807245e-10 -2.85880482e-09 2.09794400e-09] [-3.61807245e-10 -2.85880482e-09 2.09794400e-09] [ 3.61807245e-10 2.85880482e-09 2.09794400e-09] [-2.30021672e-09 8.96812336e-10 1.18692478e-09] [ 2.30021672e-09 -8.96812336e-10 1.18692478e-09] [-2.30021672e-09 -8.96812336e-10 1.18692478e-09] [ 2.30021672e-09 8.96812336e-10 1.18692478e-09] [-1.38813885e-09 3.65281641e-11 -1.26980287e-09] [ 1.38813885e-09 -3.65281641e-11 -1.26980287e-09] [-1.38813885e-09 -3.65281641e-11 -1.26980287e-09] [ 1.38813885e-09 3.65281641e-11 -1.26980287e-09] [-1.32102782e-09 1.60321168e-09 -6.14082718e-10] [ 1.32102782e-09 -1.60321168e-09 -6.14082718e-10] [-1.32102782e-09 -1.60321168e-09 -6.14082718e-10] [ 1.32102782e-09 1.60321168e-09 -6.14082718e-10] [-1.16522680e-09 1.48087943e-09 2.75360841e-09] [ 1.16522680e-09 -1.48087943e-09 2.75360841e-09] [-1.16522680e-09 -1.48087943e-09 2.75360841e-09] [ 1.16522680e-09 1.48087943e-09 2.75360841e-09] [-3.26464565e-31 -4.21507525e-09 4.73301894e-09] [ 0.00000000e+00 4.21507525e-09 4.73301894e-09] [ 2.61171652e-30 4.29618155e-10 2.73043575e-09] [ 0.00000000e+00 -4.29618155e-10 2.73043575e-09] [ 0.00000000e+00 1.77282955e-09 5.25292628e-09] [ 0.00000000e+00 -1.77282955e-09 5.25292628e-09] [ 2.61171652e-30 -2.42812250e-09 -5.54330401e-09] [ 0.00000000e+00 2.42812250e-09 -5.54330401e-09] [ 0.00000000e+00 3.82422075e-09 -8.10449720e-10] [-2.61171652e-30 -3.82422075e-09 -8.10449720e-10] [-5.22343304e-30 1.41994606e-09 -3.20433330e-09] [ 5.22343304e-30 -1.41994606e-09 -3.20433330e-09] [ 0.00000000e+00 -1.48635317e-10 -4.84127142e-09] [ 0.00000000e+00 1.48635317e-10 -4.84127142e-09] [ 0.00000000e+00 -2.20824346e-09 2.21399055e-09] [ 1.30585826e-30 2.20824346e-09 2.21399055e-09] [ 1.05776214e-08 -3.27261853e-09 -4.06604814e-10] [-1.05776214e-08 3.27261853e-09 -4.06604814e-10] [ 1.05776214e-08 3.27261853e-09 -4.06604814e-10] [-1.05776214e-08 -3.27261853e-09 -4.06604814e-10] [ 1.01686400e-08 -3.43629518e-10 -1.40770126e-09] [-1.01686400e-08 3.43629518e-10 -1.40770126e-09] [ 1.01686400e-08 3.43629518e-10 -1.40770126e-09] [-1.01686400e-08 -3.43629518e-10 -1.40770126e-09]] stress = [ 2.29735934e-11 7.78838938e-12 -7.64963191e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -16.68520191322182 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0