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 13:43:14 -1300.265414 14.5063 BFGS: 1 13:43:14 -1309.657549 14.6688 BFGS: 2 13:43:14 -1315.046509 14.7171 BFGS: 3 13:43:15 -1319.673499 14.7537 BFGS: 4 13:43:16 -1323.929040 14.7794 BFGS: 5 13:43:16 -1327.930666 14.7909 BFGS: 6 13:43:16 -1331.762665 14.7991 BFGS: 7 13:43:17 -1335.471660 14.7952 BFGS: 8 13:43:17 -1339.092978 14.7883 BFGS: 9 13:43:17 -1342.653672 14.7763 BFGS: 10 13:43:18 -1346.173163 14.7840 BFGS: 11 13:43:18 -1349.663822 14.8161 BFGS: 12 13:43:18 -1353.132085 14.8430 BFGS: 13 13:43:18 -1356.582380 14.8668 BFGS: 14 13:43:18 -1360.015831 14.8873 BFGS: 15 13:43:18 -1363.428791 14.9045 BFGS: 16 13:43:18 -1366.818786 14.9180 BFGS: 17 13:43:18 -1370.182764 14.9296 BFGS: 18 13:43:18 -1373.516302 14.9365 BFGS: 19 13:43:18 -1376.816758 14.9410 BFGS: 20 13:43:19 -1380.081850 14.9417 BFGS: 21 13:43:19 -1383.309944 14.9392 BFGS: 22 13:43:19 -1386.500556 14.9344 BFGS: 23 13:43:19 -1389.654447 14.9284 BFGS: 24 13:43:19 -1392.773349 14.9180 BFGS: 25 13:43:19 -1395.861080 14.9042 BFGS: 26 13:43:19 -1398.922111 14.8887 BFGS: 27 13:43:19 -1401.960847 14.8698 BFGS: 28 13:43:19 -1404.978137 14.8483 BFGS: 29 13:43:19 -1407.975853 14.8251 BFGS: 30 13:43:19 -1410.953520 14.7995 BFGS: 31 13:43:19 -1413.908807 14.7720 BFGS: 32 13:43:19 -1416.839647 14.7429 BFGS: 33 13:43:20 -1419.743522 14.7123 BFGS: 34 13:43:20 -1422.618557 14.6795 BFGS: 35 13:43:20 -1425.462275 14.6462 BFGS: 36 13:43:20 -1428.273154 14.6101 BFGS: 37 13:43:20 -1431.051163 14.5713 BFGS: 38 13:43:20 -1433.798052 14.5317 BFGS: 39 13:43:20 -1436.515925 14.4899 BFGS: 40 13:43:20 -1439.205370 14.4469 BFGS: 41 13:43:20 -1441.867073 14.4033 BFGS: 42 13:43:20 -1444.502235 14.3583 BFGS: 43 13:43:21 -1447.111027 14.3125 BFGS: 44 13:43:21 -1449.693636 14.2649 BFGS: 45 13:43:21 -1452.250462 14.2169 BFGS: 46 13:43:21 -1454.781316 14.1671 BFGS: 47 13:43:21 -1457.284032 14.1180 BFGS: 48 13:43:21 -1459.758897 14.0670 BFGS: 49 13:43:22 -1462.204494 14.0160 BFGS: 50 13:43:22 -1464.620805 13.9633 BFGS: 51 13:43:22 -1467.006322 13.9114 BFGS: 52 13:43:22 -1469.361375 13.8576 BFGS: 53 13:43:22 -1471.685720 13.8029 BFGS: 54 13:43:22 -1473.980808 13.7480 BFGS: 55 13:43:23 -1476.245831 13.6918 BFGS: 56 13:43:23 -1478.483119 13.6363 BFGS: 57 13:43:23 -1480.692082 13.5788 BFGS: 58 13:43:23 -1482.872964 13.5213 BFGS: 59 13:43:23 -1485.027687 13.4630 BFGS: 60 13:43:23 -1487.156335 13.4032 BFGS: 61 13:43:24 -1489.262596 13.3450 BFGS: 62 13:43:24 -1491.343810 13.2832 BFGS: 63 13:43:24 -1493.406871 13.2239 BFGS: 64 13:43:24 -1495.447765 13.1607 BFGS: 65 13:43:24 -1497.471495 13.0989 BFGS: 66 13:43:24 -1499.477140 13.0353 BFGS: 67 13:43:25 -1501.466773 12.9716 BFGS: 68 13:43:25 -1503.442616 12.9089 BFGS: 69 13:43:25 -1505.402876 12.8429 BFGS: 70 13:43:25 -1507.351417 12.7796 BFGS: 71 13:43:25 -1509.284673 12.7125 BFGS: 72 13:43:25 -1511.207198 12.6484 BFGS: 73 13:43:26 -1513.115062 12.5816 BFGS: 74 13:43:26 -1515.010899 12.5173 BFGS: 75 13:43:26 -1516.892205 12.4521 BFGS: 76 13:43:26 -1518.758937 12.3871 BFGS: 77 13:43:26 -1520.608844 12.3229 BFGS: 78 13:43:26 -1522.441714 12.2605 BFGS: 79 13:43:27 -1524.256030 12.1980 BFGS: 80 13:43:27 -1526.051876 12.1375 BFGS: 81 13:43:27 -1527.828173 12.0787 BFGS: 82 13:43:27 -1529.585561 12.0231 BFGS: 83 13:43:27 -1531.325312 11.9673 BFGS: 84 13:43:27 -1533.047721 11.9143 BFGS: 85 13:43:28 -1534.754477 11.8628 BFGS: 86 13:43:28 -1536.447282 11.8141 BFGS: 87 13:43:28 -1538.128382 11.7676 BFGS: 88 13:43:28 -1539.799618 11.7224 BFGS: 89 13:43:28 -1541.463618 11.6795 BFGS: 90 13:43:28 -1543.122318 11.6383 BFGS: 91 13:43:29 -1544.776847 11.5988 BFGS: 92 13:43:29 -1546.428788 11.5595 BFGS: 93 13:43:29 -1548.078950 11.5216 BFGS: 94 13:43:29 -1549.727675 11.4850 BFGS: 95 13:43:29 -1551.375187 11.4488 BFGS: 96 13:43:29 -1553.021211 11.4126 BFGS: 97 13:43:30 -1554.664845 11.3769 BFGS: 98 13:43:30 -1556.305942 11.3416 BFGS: 99 13:43:30 -1557.943555 11.3081 BFGS: 100 13:43:30 -1559.576884 11.2735 BFGS: 101 13:43:30 -1561.205811 11.2391 BFGS: 102 13:43:31 -1562.830289 11.2056 BFGS: 103 13:43:31 -1564.449179 11.1716 BFGS: 104 13:43:31 -1566.062268 11.1384 BFGS: 105 13:43:31 -1567.668554 11.1046 BFGS: 106 13:43:31 -1569.267705 11.0717 BFGS: 107 13:43:31 -1570.858907 11.0373 BFGS: 108 13:43:31 -1572.442452 11.0028 BFGS: 109 13:43:31 -1574.017589 10.9695 BFGS: 110 13:43:32 -1575.584011 10.9342 BFGS: 111 13:43:32 -1577.142191 10.9012 BFGS: 112 13:43:32 -1578.691227 10.8656 BFGS: 113 13:43:32 -1580.231193 10.8309 BFGS: 114 13:43:32 -1581.761072 10.7944 BFGS: 115 13:43:32 -1583.281060 10.7583 BFGS: 116 13:43:32 -1584.790796 10.7208 BFGS: 117 13:43:33 -1586.290265 10.6846 BFGS: 118 13:43:33 -1587.778991 10.6479 BFGS: 119 13:43:33 -1589.256559 10.6088 BFGS: 120 13:43:33 -1590.723879 10.5714 BFGS: 121 13:43:33 -1592.179577 10.5306 BFGS: 122 13:43:33 -1593.624290 10.4913 BFGS: 123 13:43:34 -1595.056889 10.4486 BFGS: 124 13:43:34 -1596.477638 10.4065 BFGS: 125 13:43:34 -1597.886274 10.3632 BFGS: 126 13:43:34 -1599.282616 10.3200 BFGS: 127 13:43:34 -1600.666647 10.2752 BFGS: 128 13:43:34 -1602.037614 10.2292 BFGS: 129 13:43:34 -1603.396256 10.1833 BFGS: 130 13:43:35 -1604.741626 10.1355 BFGS: 131 13:43:35 -1606.073835 10.0866 BFGS: 132 13:43:35 -1607.393069 10.0402 BFGS: 133 13:43:35 -1608.698603 9.9897 BFGS: 134 13:43:35 -1609.990966 9.9382 BFGS: 135 13:43:35 -1611.269858 9.8863 BFGS: 136 13:43:36 -1612.535339 9.8326 BFGS: 137 13:43:36 -1613.786554 9.7791 BFGS: 138 13:43:36 -1615.023727 9.7234 BFGS: 139 13:43:36 -1616.246483 9.6681 BFGS: 140 13:43:36 -1617.454791 9.6104 BFGS: 141 13:43:37 -1618.648504 9.5529 BFGS: 142 13:43:37 -1619.827612 9.4938 BFGS: 143 13:43:37 -1620.991677 9.4332 BFGS: 144 13:43:37 -1622.141331 9.3725 BFGS: 145 13:43:37 -1623.275532 9.3092 BFGS: 146 13:43:37 -1624.395241 9.2467 BFGS: 147 13:43:38 -1625.499460 9.1810 BFGS: 148 13:43:38 -1626.588832 9.1171 BFGS: 149 13:43:38 -1627.663286 9.0503 BFGS: 150 13:43:38 -1628.722475 8.9828 BFGS: 151 13:43:38 -1629.766539 8.9142 BFGS: 152 13:43:39 -1630.794668 8.8431 BFGS: 153 13:43:39 -1631.808208 8.7739 BFGS: 154 13:43:39 -1632.806183 8.7008 BFGS: 155 13:43:39 -1633.789225 8.6293 BFGS: 156 13:43:39 -1634.757064 8.5567 BFGS: 157 13:43:40 -1635.709026 8.4823 BFGS: 158 13:43:40 -1636.646078 8.4074 BFGS: 159 13:43:40 -1637.567165 8.3310 BFGS: 160 13:43:41 -1638.473291 8.2542 BFGS: 161 13:43:41 -1639.363813 8.1763 BFGS: 162 13:43:42 -1640.239188 8.0976 BFGS: 163 13:43:42 -1641.099158 8.0188 BFGS: 164 13:43:42 -1641.943743 7.9373 BFGS: 165 13:43:43 -1642.773961 7.8580 BFGS: 166 13:43:43 -1643.588426 7.7759 BFGS: 167 13:43:43 -1644.388609 7.6946 BFGS: 168 13:43:44 -1645.173265 7.6101 BFGS: 169 13:43:44 -1645.943883 7.5266 BFGS: 170 13:43:44 -1646.699500 7.4417 BFGS: 171 13:43:45 -1647.440876 7.3552 BFGS: 172 13:43:45 -1648.167759 7.2708 BFGS: 173 13:43:46 -1648.880375 7.1833 BFGS: 174 13:43:46 -1649.579144 7.0990 BFGS: 175 13:43:46 -1650.264075 7.0101 BFGS: 176 13:43:47 -1650.935520 6.9234 BFGS: 177 13:43:47 -1651.593171 6.8351 BFGS: 178 13:43:48 -1652.237871 6.7466 BFGS: 179 13:43:48 -1652.869383 6.6582 BFGS: 180 13:43:49 -1653.488154 6.5680 BFGS: 181 13:43:49 -1654.093951 6.4784 BFGS: 182 13:43:50 -1654.687102 6.3884 BFGS: 183 13:43:50 -1655.268025 6.2987 BFGS: 184 13:43:51 -1655.836399 6.2064 BFGS: 185 13:43:51 -1656.392948 6.1156 BFGS: 186 13:43:52 -1656.937205 6.0227 BFGS: 187 13:43:52 -1657.470068 5.9327 BFGS: 188 13:43:53 -1657.991021 5.8388 BFGS: 189 13:43:53 -1658.501420 5.7489 BFGS: 190 13:43:54 -1659.000347 5.6555 BFGS: 191 13:43:54 -1659.488707 5.5642 BFGS: 192 13:43:55 -1659.966053 5.4706 BFGS: 193 13:43:55 -1660.433149 5.3782 BFGS: 194 13:43:56 -1660.889713 5.2852 BFGS: 195 13:43:56 -1661.336402 5.1926 BFGS: 196 13:43:56 -1661.772901 5.0989 BFGS: 197 13:43:57 -1662.200075 5.0071 BFGS: 198 13:43:57 -1662.617312 4.9117 BFGS: 199 13:43:57 -1663.025871 4.8201 BFGS: 200 13:43:58 -1663.424921 4.7248 BFGS: 201 13:43:58 -1663.815622 4.6332 BFGS: 202 13:43:59 -1664.197205 4.5377 BFGS: 203 13:43:59 -1664.570516 4.4464 BFGS: 204 13:44:00 -1664.935259 4.3518 BFGS: 205 13:44:01 -1665.291982 4.2598 BFGS: 206 13:44:02 -1665.640479 4.1632 BFGS: 207 13:44:03 -1665.981361 4.0708 BFGS: 208 13:44:03 -1666.314498 3.9749 BFGS: 209 13:44:04 -1666.640223 3.8827 BFGS: 210 13:44:05 -1666.958585 3.7871 BFGS: 211 13:44:06 -1667.269812 3.6941 BFGS: 212 13:44:06 -1667.574225 3.6000 BFGS: 213 13:44:06 -1667.871721 3.5052 BFGS: 214 13:44:07 -1668.162523 3.4104 BFGS: 215 13:44:07 -1668.446702 3.3156 BFGS: 216 13:44:08 -1668.724524 3.2212 BFGS: 217 13:44:08 -1668.996102 3.1266 BFGS: 218 13:44:09 -1669.261641 3.0321 BFGS: 219 13:44:09 -1669.521157 2.9372 BFGS: 220 13:44:10 -1669.774862 2.8432 BFGS: 221 13:44:10 -1670.022930 2.7486 BFGS: 222 13:44:10 -1670.265521 2.6548 BFGS: 223 13:44:10 -1670.502670 2.5619 BFGS: 224 13:44:10 -1670.734478 2.4676 BFGS: 225 13:44:10 -1670.961045 2.3736 BFGS: 226 13:44:10 -1671.182387 2.2782 BFGS: 227 13:44:10 -1671.398676 2.2208 BFGS: 228 13:44:11 -1671.609935 2.2082 BFGS: 229 13:44:11 -1671.816338 2.2098 BFGS: 230 13:44:11 -1672.017915 2.1976 BFGS: 231 13:44:11 -1672.214736 2.2070 BFGS: 232 13:44:11 -1672.407026 2.1963 BFGS: 233 13:44:11 -1672.594527 2.2086 BFGS: 234 13:44:12 -1672.777570 2.2034 BFGS: 235 13:44:12 -1672.956077 2.2156 BFGS: 236 13:44:12 -1673.130296 2.2205 BFGS: 237 13:44:12 -1673.300101 2.2301 BFGS: 238 13:44:12 -1673.465687 2.2432 BFGS: 239 13:44:12 -1673.627045 2.2529 BFGS: 240 13:44:12 -1673.784373 2.2716 BFGS: 241 13:44:13 -1673.937653 2.2848 BFGS: 242 13:44:13 -1674.087120 2.3064 BFGS: 243 13:44:13 -1674.232646 2.3471 BFGS: 244 13:44:13 -1674.374651 2.4112 BFGS: 245 13:44:13 -1674.513061 2.4736 BFGS: 246 13:44:14 -1674.648199 2.5359 BFGS: 247 13:44:14 -1674.780064 2.5943 BFGS: 248 13:44:14 -1674.908832 2.6529 BFGS: 249 13:44:14 -1675.034571 2.7084 BFGS: 250 13:44:14 -1675.157507 2.7630 BFGS: 251 13:44:14 -1675.277839 2.8159 BFGS: 252 13:44:14 -1675.395751 2.8672 BFGS: 253 13:44:14 -1675.511542 2.9172 BFGS: 254 13:44:15 -1675.625308 2.9643 BFGS: 255 13:44:15 -1675.737359 3.0111 BFGS: 256 13:44:15 -1675.847768 3.0547 BFGS: 257 13:44:15 -1675.956918 3.0973 BFGS: 258 13:44:15 -1676.064907 3.1386 BFGS: 259 13:44:15 -1676.172050 3.1778 BFGS: 260 13:44:15 -1676.278575 3.2163 BFGS: 261 13:44:16 -1676.384744 3.2524 BFGS: 262 13:44:16 -1676.490979 3.2870 BFGS: 263 13:44:16 -1676.597268 3.3206 BFGS: 264 13:44:16 -1676.703900 3.3510 BFGS: 265 13:44:16 -1676.810929 3.3822 BFGS: 266 13:44:16 -1676.918695 3.4088 BFGS: 267 13:44:17 -1677.027444 3.4383 BFGS: 268 13:44:17 -1677.137325 3.4626 BFGS: 269 13:44:17 -1677.248512 3.4879 BFGS: 270 13:44:17 -1677.361095 3.5113 BFGS: 271 13:44:18 -1677.475224 3.5336 BFGS: 272 13:44:18 -1677.591078 3.5553 BFGS: 273 13:44:18 -1677.708522 3.5752 BFGS: 274 13:44:19 -1677.827761 3.5953 BFGS: 275 13:44:19 -1677.948751 3.6140 BFGS: 276 13:44:19 -1678.071537 3.6318 BFGS: 277 13:44:19 -1678.196224 3.6493 BFGS: 278 13:44:19 -1678.322630 3.6654 BFGS: 279 13:44:20 -1678.450828 3.6916 BFGS: 280 13:44:20 -1678.580698 3.7346 BFGS: 281 13:44:20 -1678.712345 3.7869 BFGS: 282 13:44:20 -1678.845632 3.8318 BFGS: 283 13:44:20 -1678.980586 3.8840 BFGS: 284 13:44:20 -1679.117039 3.9334 BFGS: 285 13:44:20 -1679.254908 3.9833 BFGS: 286 13:44:20 -1679.394252 4.0297 BFGS: 287 13:44:21 -1679.534913 4.0775 BFGS: 288 13:44:21 -1679.676851 4.1217 BFGS: 289 13:44:21 -1679.819987 4.1674 BFGS: 290 13:44:21 -1679.964341 4.2110 BFGS: 291 13:44:21 -1680.109838 4.2540 BFGS: 292 13:44:21 -1680.256343 4.3027 BFGS: 293 13:44:21 -1680.403615 4.3632 BFGS: 294 13:44:21 -1680.551908 4.4267 BFGS: 295 13:44:21 -1680.700824 4.4877 BFGS: 296 13:44:22 -1680.850559 4.5511 BFGS: 297 13:44:22 -1681.000799 4.6131 BFGS: 298 13:44:22 -1681.151560 4.6767 BFGS: 299 13:44:22 -1681.302736 4.7391 BFGS: 300 13:44:22 -1681.454347 4.8023 BFGS: 301 13:44:22 -1681.606394 4.8662 BFGS: 302 13:44:22 -1681.758886 4.9306 BFGS: 303 13:44:22 -1681.911644 4.9958 BFGS: 304 13:44:23 -1682.064704 5.0597 BFGS: 305 13:44:23 -1682.218213 5.1250 BFGS: 306 13:44:23 -1682.371869 5.1891 BFGS: 307 13:44:23 -1682.526121 5.2545 BFGS: 308 13:44:23 -1682.680441 5.3189 BFGS: 309 13:44:23 -1682.835354 5.3848 BFGS: 310 13:44:23 -1682.990566 5.4482 BFGS: 311 13:44:23 -1683.146561 5.5140 BFGS: 312 13:44:24 -1683.302914 5.5761 BFGS: 313 13:44:24 -1683.460159 5.6412 BFGS: 314 13:44:24 -1683.617981 5.7035 BFGS: 315 13:44:24 -1683.777122 5.7666 BFGS: 316 13:44:24 -1683.936956 5.8268 BFGS: 317 13:44:25 -1684.098194 5.8877 BFGS: 318 13:44:25 -1684.260715 5.9472 BFGS: 319 13:44:25 -1684.424994 6.0050 BFGS: 320 13:44:25 -1684.591200 6.0608 BFGS: 321 13:44:25 -1684.759488 6.1154 BFGS: 322 13:44:26 -1684.930241 6.1690 BFGS: 323 13:44:26 -1685.103704 6.2188 BFGS: 324 13:44:26 -1685.279858 6.2663 BFGS: 325 13:44:26 -1685.459028 6.3121 BFGS: 326 13:44:26 -1685.641014 6.3532 BFGS: 327 13:44:27 -1685.826542 6.3932 BFGS: 328 13:44:27 -1686.015655 6.4284 BFGS: 329 13:44:27 -1686.208748 6.4613 BFGS: 330 13:44:27 -1686.405970 6.4893 BFGS: 331 13:44:27 -1686.607091 6.5140 BFGS: 332 13:44:28 -1686.810076 6.5332 BFGS: 333 13:44:28 -1687.014722 6.5492 BFGS: 334 13:44:28 -1687.221311 6.5595 BFGS: 335 13:44:28 -1687.430046 6.5668 BFGS: 336 13:44:28 -1687.640936 6.5677 BFGS: 337 13:44:28 -1687.854147 6.5643 BFGS: 338 13:44:29 -1688.069381 6.5551 BFGS: 339 13:44:29 -1688.286848 6.5428 BFGS: 340 13:44:29 -1688.506402 6.5242 BFGS: 341 13:44:29 -1688.728128 6.5019 BFGS: 342 13:44:29 -1688.951753 6.4757 BFGS: 343 13:44:29 -1689.177108 6.4432 BFGS: 344 13:44:29 -1689.404265 6.4075 BFGS: 345 13:44:29 -1689.633375 6.3656 BFGS: 346 13:44:30 -1689.864323 6.3205 BFGS: 347 13:44:30 -1690.097325 6.2707 BFGS: 348 13:44:30 -1690.331815 6.2158 BFGS: 349 13:44:30 -1690.568297 6.1566 BFGS: 350 13:44:31 -1690.805803 6.0923 BFGS: 351 13:44:31 -1691.044895 6.0249 BFGS: 352 13:44:32 -1691.285069 5.9524 BFGS: 353 13:44:33 -1691.526633 5.8759 BFGS: 354 13:44:33 -1691.769180 5.7946 BFGS: 355 13:44:34 -1692.012592 5.7092 BFGS: 356 13:44:34 -1692.256966 5.6189 BFGS: 357 13:44:35 -1692.501876 5.5261 BFGS: 358 13:44:35 -1692.747338 5.4274 BFGS: 359 13:44:35 -1692.993339 5.3261 BFGS: 360 13:44:36 -1693.239095 5.2193 BFGS: 361 13:44:37 -1693.485193 5.1079 BFGS: 362 13:44:37 -1693.730757 4.9926 BFGS: 363 13:44:38 -1693.976668 4.8730 BFGS: 364 13:44:38 -1694.221811 4.7489 BFGS: 365 13:44:39 -1694.467389 4.6207 BFGS: 366 13:44:39 -1694.709921 4.4878 BFGS: 367 13:44:40 -1694.943734 4.3563 BFGS: 368 13:44:40 -1695.169271 4.2230 BFGS: 369 13:44:41 -1695.386899 4.0918 BFGS: 370 13:44:41 -1695.597212 3.9589 BFGS: 371 13:44:42 -1695.800339 3.8281 BFGS: 372 13:44:42 -1695.996975 3.6962 BFGS: 373 13:44:42 -1696.187007 3.5652 BFGS: 374 13:44:43 -1696.371256 3.4342 BFGS: 375 13:44:43 -1696.549546 3.3043 BFGS: 376 13:44:44 -1696.722643 3.1745 BFGS: 377 13:44:44 -1696.890349 3.0449 BFGS: 378 13:44:44 -1697.053313 2.9159 BFGS: 379 13:44:45 -1697.211467 2.7874 BFGS: 380 13:44:45 -1697.365290 2.6608 BFGS: 381 13:44:46 -1697.514778 2.5326 BFGS: 382 13:44:46 -1697.660327 2.5173 BFGS: 383 13:44:47 -1697.801941 2.4322 BFGS: 384 13:44:47 -1697.940018 2.4110 BFGS: 385 13:44:47 -1698.074567 2.3778 BFGS: 386 13:44:48 -1698.205863 2.3432 BFGS: 387 13:44:48 -1698.334113 2.3171 BFGS: 388 13:44:49 -1698.459410 2.2803 BFGS: 389 13:44:49 -1698.582079 2.2513 BFGS: 390 13:44:49 -1698.702135 2.2134 BFGS: 391 13:44:50 -1698.819870 2.1827 BFGS: 392 13:44:50 -1698.935248 2.1445 BFGS: 393 13:44:51 -1699.048603 2.1075 BFGS: 394 13:44:51 -1699.159812 2.0650 BFGS: 395 13:44:52 -1699.269281 2.0244 BFGS: 396 13:44:52 -1699.376850 1.9801 BFGS: 397 13:44:52 -1699.482922 1.9359 BFGS: 398 13:44:53 -1699.587401 1.8887 BFGS: 399 13:44:53 -1699.690683 1.8414 BFGS: 400 13:44:54 -1699.792614 1.7910 BFGS: 401 13:44:54 -1699.893467 1.7402 BFGS: 402 13:44:55 -1699.993228 1.6849 BFGS: 403 13:44:55 -1700.091983 1.6307 BFGS: 404 13:44:55 -1700.189886 1.5694 BFGS: 405 13:44:56 -1700.286898 1.5214 BFGS: 406 13:44:56 -1700.383246 1.4592 BFGS: 407 13:44:56 -1700.478809 1.4315 BFGS: 408 13:44:57 -1700.573834 1.3723 BFGS: 409 13:44:57 -1700.668338 1.3262 BFGS: 410 13:44:58 -1700.762667 1.2669 BFGS: 411 13:44:59 -1700.856983 1.1983 BFGS: 412 13:44:59 -1700.951983 1.1316 BFGS: 413 13:45:00 -1701.036581 1.0425 BFGS: 414 13:45:00 -1701.110567 0.9765 BFGS: 415 13:45:00 -1701.177114 0.9584 BFGS: 416 13:45:01 -1701.238220 0.9776 BFGS: 417 13:45:01 -1701.295595 0.9827 BFGS: 418 13:45:01 -1701.350305 0.9775 BFGS: 419 13:45:02 -1701.403077 0.9602 BFGS: 420 13:45:02 -1701.454328 0.9328 BFGS: 421 13:45:03 -1701.504325 0.8947 BFGS: 422 13:45:03 -1701.553109 0.8472 BFGS: 423 13:45:03 -1701.600581 0.7879 BFGS: 424 13:45:04 -1701.646522 0.7184 BFGS: 425 13:45:04 -1701.690582 0.6342 BFGS: 426 13:45:04 -1701.732226 0.5362 BFGS: 427 13:45:05 -1701.770660 0.4170 BFGS: 428 13:45:05 -1701.799191 0.2982 BFGS: 429 13:45:05 -1701.819145 0.2785 BFGS: 430 13:45:06 -1701.833287 0.3243 BFGS: 431 13:45:06 -1701.844082 0.3399 BFGS: 432 13:45:06 -1701.852031 0.3112 BFGS: 433 13:45:07 -1701.858882 0.3345 BFGS: 434 13:45:07 -1701.863668 0.3222 BFGS: 435 13:45:08 -1701.867305 0.3312 BFGS: 436 13:45:08 -1701.872361 0.2615 BFGS: 437 13:45:08 -1701.877793 0.1938 BFGS: 438 13:45:09 -1701.881084 0.1208 BFGS: 439 13:45:09 -1701.882843 0.1013 BFGS: 440 13:45:10 -1701.884450 0.0907 BFGS: 441 13:45:10 -1701.886271 0.0795 BFGS: 442 13:45:10 -1701.887583 0.0559 BFGS: 443 13:45:11 -1701.888287 0.0476 BFGS: 444 13:45:11 -1701.888917 0.0512 BFGS: 445 13:45:11 -1701.889612 0.0448 BFGS: 446 13:45:12 -1701.890130 0.0231 BFGS: 447 13:45:12 -1701.890329 0.0246 BFGS: 448 13:45:13 -1701.890443 0.0214 BFGS: 449 13:45:13 -1701.890512 0.0178 BFGS: 450 13:45:13 -1701.890549 0.0123 BFGS: 451 13:45:13 -1701.890562 0.0079 BFGS: 452 13:45:13 -1701.890569 0.0064 BFGS: 453 13:45:13 -1701.890573 0.0063 BFGS: 454 13:45:13 -1701.890577 0.0064 BFGS: 455 13:45:13 -1701.890579 0.0061 BFGS: 456 13:45:13 -1701.890583 0.0059 BFGS: 457 13:45:13 -1701.890585 0.0056 BFGS: 458 13:45:13 -1701.890587 0.0049 BFGS: 459 13:45:13 -1701.890589 0.0040 BFGS: 460 13:45:14 -1701.890591 0.0030 BFGS: 461 13:45:14 -1701.890593 0.0025 BFGS: 462 13:45:15 -1701.890594 0.0018 BFGS: 463 13:45:15 -1701.890594 0.0012 BFGS: 464 13:45:15 -1701.890595 0.0009 BFGS: 465 13:45:16 -1701.890595 0.0015 BFGS: 466 13:45:16 -1701.890595 0.0018 BFGS: 467 13:45:16 -1701.890595 0.0003 BFGS: 468 13:45:17 -1701.890595 0.0002 BFGS: 469 13:45:17 -1701.890595 0.0002 BFGS: 470 13:45:17 -1701.890595 0.0002 BFGS: 471 13:45:17 -1701.890595 0.0001 BFGS: 472 13:45:18 -1701.890595 0.0001 BFGS: 473 13:45:18 -1701.890595 0.0001 BFGS: 474 13:45:18 -1701.890595 0.0001 BFGS: 475 13:45:18 -1701.890595 0.0000 BFGS: 476 13:45:18 -1701.890595 0.0000 BFGS: 477 13:45:18 -1701.890595 0.0000 BFGS: 478 13:45:18 -1701.890595 0.0000 BFGS: 479 13:45:18 -1701.890595 0.0000 BFGS: 480 13:45:18 -1701.890595 0.0000 BFGS: 481 13:45:18 -1701.890595 0.0000 BFGS: 482 13:45:18 -1701.890595 0.0000 BFGS: 483 13:45:19 -1701.890595 0.0000 BFGS: 484 13:45:19 -1701.890595 0.0000 BFGS: 485 13:45:19 -1701.890595 0.0000 BFGS: 486 13:45:19 -1701.890595 0.0000 BFGS: 487 13:45:19 -1701.890595 0.0000 BFGS: 488 13:45:19 -1701.890595 0.0000 BFGS: 489 13:45:19 -1701.890595 0.0000 BFGS: 490 13:45:19 -1701.890595 0.0000 BFGS: 491 13:45:19 -1701.890595 0.0000 BFGS: 492 13:45:19 -1701.890595 0.0000 BFGS: 493 13:45:19 -1701.890595 0.0000 BFGS: 494 13:45:19 -1701.890595 0.0000 BFGS: 495 13:45:19 -1701.890595 0.0000 BFGS: 496 13:45:19 -1701.890595 0.0000 BFGS: 497 13:45:19 -1701.890595 0.0000 BFGS: 498 13:45:19 -1701.890595 0.0000 BFGS: 499 13:45:19 -1701.890595 0.0000 BFGS: 500 13:45:20 -1701.890595 0.0000 BFGS: 501 13:45:20 -1701.890595 0.0000 Minimization converged after 501 steps. Maximum force component: 1.0577825030236409e-08 eV/Angstrom Maximum stress component: 7.649690311767078e-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] [3.08148791e-33 9.37185038e-03 8.34381233e-01] [5.00000000e-01 9.90628150e-01 3.34381233e-01] [1.22683750e-48 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 1.94532402e-09 -2.47142563e-09] [ 0.00000000e+00 -1.94532402e-09 -2.47142563e-09] [-2.08937322e-29 4.94195172e-10 -9.46897947e-10] [ 1.04468661e-29 -4.94195172e-10 -9.46897947e-10] [ 0.00000000e+00 4.62307721e-09 5.55730234e-09] [ 0.00000000e+00 -4.62307721e-09 5.55730234e-09] [-5.22343304e-30 -3.23798512e-09 -3.96488561e-09] [ 0.00000000e+00 3.23798512e-09 -3.96488561e-09] [ 0.00000000e+00 3.82076320e-09 -9.26551374e-10] [ 0.00000000e+00 -3.82076320e-09 -9.26551374e-10] [ 2.61171652e-30 2.19754638e-09 -2.99236563e-09] [ 0.00000000e+00 -2.19754638e-09 -2.99236563e-09] [ 2.61171652e-30 -4.01847159e-09 1.96072445e-10] [ 0.00000000e+00 4.01847159e-09 1.96072445e-10] [ 0.00000000e+00 -8.56049548e-10 -1.64965445e-09] [ 0.00000000e+00 8.56049548e-10 -1.64965445e-09] [ 0.00000000e+00 -5.13357851e-09 -2.55016176e-09] [-1.95878739e-29 5.13357851e-09 -2.55016176e-09] [ 0.00000000e+00 5.01424098e-10 2.12220114e-10] [-1.30585826e-30 -5.01424098e-10 2.12220114e-10] [ 0.00000000e+00 1.34491137e-09 1.05511885e-09] [ 0.00000000e+00 -1.34491137e-09 1.05511885e-09] [-3.91757478e-30 -1.72166353e-09 1.14717652e-09] [ 0.00000000e+00 1.72166353e-09 1.14717652e-09] [ 1.04468661e-29 2.47680877e-09 4.26717377e-09] [-5.22343304e-30 -2.47680877e-09 4.26717377e-09] [ 0.00000000e+00 6.91714453e-09 -2.75896638e-09] [-1.04468661e-29 -6.91714453e-09 -2.75896638e-09] [ 0.00000000e+00 2.45967262e-09 2.48218843e-10] [ 0.00000000e+00 -2.45967262e-09 2.48218843e-10] [ 0.00000000e+00 -2.98179532e-10 2.22422672e-09] [ 1.30585826e-30 2.98179532e-10 2.22422672e-09] [-5.22343304e-30 4.83289388e-10 1.80381835e-09] [ 0.00000000e+00 -4.83289388e-10 1.80381835e-09] [-2.07783271e-09 -5.43416654e-10 1.20655091e-09] [ 2.07783271e-09 5.43416654e-10 1.20655091e-09] [-2.07783271e-09 5.43416654e-10 1.20655091e-09] [ 2.07783271e-09 -5.43416654e-10 1.20655091e-09] [ 1.91693890e-09 5.28952251e-10 -1.15615303e-10] [-1.91693890e-09 -5.28952251e-10 -1.15615303e-10] [ 1.91693890e-09 -5.28952251e-10 -1.15615303e-10] [-1.91693890e-09 5.28952251e-10 -1.15615303e-10] [-2.34162973e-10 -1.44236319e-09 4.00533435e-10] [ 2.34162973e-10 1.44236319e-09 4.00533435e-10] [-2.34162973e-10 1.44236319e-09 4.00533435e-10] [ 2.34162973e-10 -1.44236319e-09 4.00533435e-10] [ 4.67292515e-10 1.30102068e-09 -3.54080300e-09] [-4.67292515e-10 -1.30102068e-09 -3.54080300e-09] [ 4.67292515e-10 -1.30102068e-09 -3.54080300e-09] [-4.67292515e-10 1.30102068e-09 -3.54080300e-09] [ 7.04058308e-10 2.05437673e-09 7.31725212e-10] [-7.04058308e-10 -2.05437673e-09 7.31725212e-10] [ 7.04058308e-10 -2.05437673e-09 7.31725212e-10] [-7.04058308e-10 2.05437673e-09 7.31725212e-10] [-2.50769766e-09 -1.56434231e-09 -5.13381363e-10] [ 2.50769766e-09 1.56434231e-09 -5.13381363e-10] [-2.50769766e-09 1.56434231e-09 -5.13381363e-10] [ 2.50769766e-09 -1.56434231e-09 -5.13381363e-10] [-3.61782854e-10 2.85864511e-09 2.09814170e-09] [ 3.61782854e-10 -2.85864511e-09 2.09814170e-09] [-3.61782854e-10 -2.85864511e-09 2.09814170e-09] [ 3.61782854e-10 2.85864511e-09 2.09814170e-09] [-2.30047233e-09 8.97377949e-10 1.18692570e-09] [ 2.30047233e-09 -8.97377949e-10 1.18692570e-09] [-2.30047233e-09 -8.97377949e-10 1.18692570e-09] [ 2.30047233e-09 8.97377949e-10 1.18692570e-09] [-1.38815433e-09 3.64445602e-11 -1.26992014e-09] [ 1.38815433e-09 -3.64445602e-11 -1.26992014e-09] [-1.38815433e-09 -3.64445602e-11 -1.26992014e-09] [ 1.38815433e-09 3.64445602e-11 -1.26992014e-09] [-1.32102356e-09 1.60347490e-09 -6.14092072e-10] [ 1.32102356e-09 -1.60347490e-09 -6.14092072e-10] [-1.32102356e-09 -1.60347490e-09 -6.14092072e-10] [ 1.32102356e-09 1.60347490e-09 -6.14092072e-10] [-1.16513715e-09 1.48104285e-09 2.75352023e-09] [ 1.16513715e-09 -1.48104285e-09 2.75352023e-09] [-1.16513715e-09 -1.48104285e-09 2.75352023e-09] [ 1.16513715e-09 1.48104285e-09 2.75352023e-09] [ 0.00000000e+00 -4.21492669e-09 4.73310431e-09] [-6.52929130e-31 4.21492669e-09 4.73310431e-09] [ 0.00000000e+00 4.29771221e-10 2.73050711e-09] [ 1.79555511e-30 -4.29771221e-10 2.73050711e-09] [ 0.00000000e+00 1.77158231e-09 5.25319625e-09] [ 0.00000000e+00 -1.77158231e-09 5.25319625e-09] [-2.61171652e-30 -2.42831425e-09 -5.54327262e-09] [ 2.61171652e-30 2.42831425e-09 -5.54327262e-09] [ 0.00000000e+00 3.82386804e-09 -8.10441707e-10] [ 0.00000000e+00 -3.82386804e-09 -8.10441707e-10] [ 0.00000000e+00 1.41996969e-09 -3.20431727e-09] [ 0.00000000e+00 -1.41996969e-09 -3.20431727e-09] [-5.06020076e-30 -1.48643695e-10 -4.84085315e-09] [ 0.00000000e+00 1.48643695e-10 -4.84085315e-09] [-5.22343304e-30 -2.20836078e-09 2.21401226e-09] [ 0.00000000e+00 2.20836078e-09 2.21401226e-09] [ 1.05778250e-08 -3.27220991e-09 -4.06756603e-10] [-1.05778250e-08 3.27220991e-09 -4.06756603e-10] [ 1.05778250e-08 3.27220991e-09 -4.06756603e-10] [-1.05778250e-08 -3.27220991e-09 -4.06756603e-10] [ 1.01682238e-08 -3.43928916e-10 -1.40798959e-09] [-1.01682238e-08 3.43928916e-10 -1.40798959e-09] [ 1.01682238e-08 3.43928916e-10 -1.40798959e-09] [-1.01682238e-08 -3.43928916e-10 -1.40798959e-09]] stress = [ 2.29729150e-11 7.79059706e-12 -7.64969031e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -16.685201913221835 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0