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 14:16:34 -1300.265414 14.506347 BFGS: 1 14:16:35 -1309.657549 14.668786 BFGS: 2 14:16:36 -1315.046509 14.717096 BFGS: 3 14:16:36 -1319.673499 14.753669 BFGS: 4 14:16:37 -1323.929040 14.779436 BFGS: 5 14:16:38 -1327.930666 14.790857 BFGS: 6 14:16:38 -1331.762665 14.799072 BFGS: 7 14:16:39 -1335.471660 14.795231 BFGS: 8 14:16:40 -1339.092978 14.788311 BFGS: 9 14:16:40 -1342.653672 14.776342 BFGS: 10 14:16:41 -1346.173163 14.784009 BFGS: 11 14:16:42 -1349.663822 14.816112 BFGS: 12 14:16:42 -1353.132085 14.842984 BFGS: 13 14:16:43 -1356.582380 14.866776 BFGS: 14 14:16:43 -1360.015831 14.887309 BFGS: 15 14:16:44 -1363.428791 14.904547 BFGS: 16 14:16:44 -1366.818786 14.918021 BFGS: 17 14:16:45 -1370.182764 14.929567 BFGS: 18 14:16:45 -1373.516302 14.936534 BFGS: 19 14:16:46 -1376.816758 14.941036 BFGS: 20 14:16:47 -1380.081850 14.941668 BFGS: 21 14:16:47 -1383.309944 14.939153 BFGS: 22 14:16:48 -1386.500556 14.934389 BFGS: 23 14:16:48 -1389.654447 14.928370 BFGS: 24 14:16:49 -1392.773349 14.918046 BFGS: 25 14:16:49 -1395.861080 14.904204 BFGS: 26 14:16:50 -1398.922111 14.888668 BFGS: 27 14:16:51 -1401.960847 14.869759 BFGS: 28 14:16:51 -1404.978137 14.848265 BFGS: 29 14:16:52 -1407.975853 14.825139 BFGS: 30 14:16:52 -1410.953520 14.799523 BFGS: 31 14:16:53 -1413.908807 14.771953 BFGS: 32 14:16:53 -1416.839647 14.742943 BFGS: 33 14:16:54 -1419.743522 14.712279 BFGS: 34 14:16:55 -1422.618557 14.679549 BFGS: 35 14:16:55 -1425.462275 14.646154 BFGS: 36 14:16:56 -1428.273154 14.610117 BFGS: 37 14:16:57 -1431.051163 14.571323 BFGS: 38 14:16:57 -1433.798052 14.531697 BFGS: 39 14:16:58 -1436.515925 14.489935 BFGS: 40 14:16:58 -1439.205370 14.446923 BFGS: 41 14:16:59 -1441.867073 14.403335 BFGS: 42 14:16:59 -1444.502235 14.358302 BFGS: 43 14:17:00 -1447.111027 14.312545 BFGS: 44 14:17:01 -1449.693636 14.264936 BFGS: 45 14:17:01 -1452.250462 14.216933 BFGS: 46 14:17:02 -1454.781316 14.167112 BFGS: 47 14:17:03 -1457.284032 14.117959 BFGS: 48 14:17:03 -1459.758897 14.066982 BFGS: 49 14:17:04 -1462.204494 14.016003 BFGS: 50 14:17:05 -1464.620805 13.963256 BFGS: 51 14:17:05 -1467.006322 13.911427 BFGS: 52 14:17:06 -1469.361375 13.857567 BFGS: 53 14:17:06 -1471.685720 13.802881 BFGS: 54 14:17:07 -1473.980808 13.747975 BFGS: 55 14:17:08 -1476.245831 13.691815 BFGS: 56 14:17:09 -1478.483119 13.636323 BFGS: 57 14:17:09 -1480.692082 13.578803 BFGS: 58 14:17:10 -1482.872964 13.521310 BFGS: 59 14:17:11 -1485.027687 13.462964 BFGS: 60 14:17:11 -1487.156335 13.403169 BFGS: 61 14:17:12 -1489.262596 13.345046 BFGS: 62 14:17:13 -1491.343810 13.283231 BFGS: 63 14:17:13 -1493.406871 13.223884 BFGS: 64 14:17:14 -1495.447765 13.160725 BFGS: 65 14:17:15 -1497.471495 13.098893 BFGS: 66 14:17:15 -1499.477140 13.035253 BFGS: 67 14:17:16 -1501.466773 12.971641 BFGS: 68 14:17:17 -1503.442616 12.908894 BFGS: 69 14:17:17 -1505.402876 12.842864 BFGS: 70 14:17:18 -1507.351417 12.779612 BFGS: 71 14:17:19 -1509.284673 12.712480 BFGS: 72 14:17:19 -1511.207198 12.648425 BFGS: 73 14:17:20 -1513.115062 12.581579 BFGS: 74 14:17:21 -1515.010899 12.517302 BFGS: 75 14:17:21 -1516.892205 12.452096 BFGS: 76 14:17:22 -1518.758937 12.387099 BFGS: 77 14:17:23 -1520.608844 12.322886 BFGS: 78 14:17:23 -1522.441714 12.260501 BFGS: 79 14:17:24 -1524.256030 12.198019 BFGS: 80 14:17:24 -1526.051876 12.137486 BFGS: 81 14:17:25 -1527.828173 12.078746 BFGS: 82 14:17:26 -1529.585561 12.023068 BFGS: 83 14:17:26 -1531.325312 11.967327 BFGS: 84 14:17:27 -1533.047721 11.914348 BFGS: 85 14:17:28 -1534.754477 11.862829 BFGS: 86 14:17:28 -1536.447282 11.814139 BFGS: 87 14:17:29 -1538.128382 11.767572 BFGS: 88 14:17:30 -1539.799618 11.722415 BFGS: 89 14:17:30 -1541.463618 11.679453 BFGS: 90 14:17:31 -1543.122318 11.638290 BFGS: 91 14:17:32 -1544.776847 11.598761 BFGS: 92 14:17:32 -1546.428788 11.559518 BFGS: 93 14:17:33 -1548.078950 11.521578 BFGS: 94 14:17:34 -1549.727675 11.484998 BFGS: 95 14:17:34 -1551.375187 11.448844 BFGS: 96 14:17:35 -1553.021211 11.412562 BFGS: 97 14:17:35 -1554.664845 11.376895 BFGS: 98 14:17:36 -1556.305942 11.341569 BFGS: 99 14:17:37 -1557.943555 11.308054 BFGS: 100 14:17:37 -1559.576884 11.273530 BFGS: 101 14:17:38 -1561.205811 11.239115 BFGS: 102 14:17:39 -1562.830289 11.205557 BFGS: 103 14:17:39 -1564.449179 11.171614 BFGS: 104 14:17:40 -1566.062268 11.138436 BFGS: 105 14:17:41 -1567.668554 11.104581 BFGS: 106 14:17:42 -1569.267705 11.071659 BFGS: 107 14:17:42 -1570.858907 11.037269 BFGS: 108 14:17:43 -1572.442452 11.002830 BFGS: 109 14:17:44 -1574.017589 10.969493 BFGS: 110 14:17:44 -1575.584011 10.934178 BFGS: 111 14:17:45 -1577.142191 10.901220 BFGS: 112 14:17:46 -1578.691227 10.865613 BFGS: 113 14:17:47 -1580.231193 10.830916 BFGS: 114 14:17:47 -1581.761072 10.794417 BFGS: 115 14:17:48 -1583.281060 10.758350 BFGS: 116 14:17:48 -1584.790796 10.720777 BFGS: 117 14:17:49 -1586.290265 10.684597 BFGS: 118 14:17:50 -1587.778991 10.647871 BFGS: 119 14:17:50 -1589.256559 10.608816 BFGS: 120 14:17:51 -1590.723879 10.571366 BFGS: 121 14:17:52 -1592.179577 10.530637 BFGS: 122 14:17:52 -1593.624290 10.491339 BFGS: 123 14:17:53 -1595.056889 10.448596 BFGS: 124 14:17:54 -1596.477638 10.406474 BFGS: 125 14:17:54 -1597.886274 10.363230 BFGS: 126 14:17:55 -1599.282616 10.319968 BFGS: 127 14:17:56 -1600.666647 10.275213 BFGS: 128 14:17:56 -1602.037614 10.229184 BFGS: 129 14:17:57 -1603.396256 10.183339 BFGS: 130 14:17:58 -1604.741626 10.135539 BFGS: 131 14:17:58 -1606.073835 10.086590 BFGS: 132 14:17:59 -1607.393069 10.040201 BFGS: 133 14:18:00 -1608.698603 9.989676 BFGS: 134 14:18:00 -1609.990966 9.938229 BFGS: 135 14:18:01 -1611.269858 9.886313 BFGS: 136 14:18:02 -1612.535339 9.832601 BFGS: 137 14:18:02 -1613.786554 9.779067 BFGS: 138 14:18:03 -1615.023727 9.723394 BFGS: 139 14:18:04 -1616.246483 9.668121 BFGS: 140 14:18:04 -1617.454791 9.610430 BFGS: 141 14:18:05 -1618.648504 9.552899 BFGS: 142 14:18:06 -1619.827612 9.493774 BFGS: 143 14:18:06 -1620.991677 9.433190 BFGS: 144 14:18:07 -1622.141331 9.372517 BFGS: 145 14:18:08 -1623.275532 9.309246 BFGS: 146 14:18:08 -1624.395241 9.246733 BFGS: 147 14:18:09 -1625.499460 9.180998 BFGS: 148 14:18:10 -1626.588832 9.117062 BFGS: 149 14:18:11 -1627.663286 9.050285 BFGS: 150 14:18:11 -1628.722475 8.982844 BFGS: 151 14:18:12 -1629.766539 8.914166 BFGS: 152 14:18:13 -1630.794668 8.843109 BFGS: 153 14:18:14 -1631.808208 8.773921 BFGS: 154 14:18:14 -1632.806183 8.700827 BFGS: 155 14:18:15 -1633.789225 8.629319 BFGS: 156 14:18:16 -1634.757064 8.556653 BFGS: 157 14:18:16 -1635.709026 8.482347 BFGS: 158 14:18:17 -1636.646078 8.407416 BFGS: 159 14:18:18 -1637.567165 8.330984 BFGS: 160 14:18:18 -1638.473291 8.254231 BFGS: 161 14:18:19 -1639.363813 8.176322 BFGS: 162 14:18:19 -1640.239188 8.097600 BFGS: 163 14:18:20 -1641.099158 8.018818 BFGS: 164 14:18:21 -1641.943743 7.937272 BFGS: 165 14:18:21 -1642.773961 7.857994 BFGS: 166 14:18:22 -1643.588426 7.775874 BFGS: 167 14:18:22 -1644.388609 7.694560 BFGS: 168 14:18:23 -1645.173265 7.610071 BFGS: 169 14:18:24 -1645.943883 7.526561 BFGS: 170 14:18:24 -1646.699500 7.441697 BFGS: 171 14:18:25 -1647.440876 7.355230 BFGS: 172 14:18:26 -1648.167759 7.270810 BFGS: 173 14:18:26 -1648.880375 7.183329 BFGS: 174 14:18:27 -1649.579144 7.099042 BFGS: 175 14:18:28 -1650.264075 7.010140 BFGS: 176 14:18:29 -1650.935520 6.923360 BFGS: 177 14:18:29 -1651.593171 6.835104 BFGS: 178 14:18:30 -1652.237871 6.746570 BFGS: 179 14:18:31 -1652.869383 6.658163 BFGS: 180 14:18:32 -1653.488154 6.568003 BFGS: 181 14:18:33 -1654.093951 6.478403 BFGS: 182 14:18:34 -1654.687102 6.388403 BFGS: 183 14:18:35 -1655.268025 6.298729 BFGS: 184 14:18:36 -1655.836399 6.206360 BFGS: 185 14:18:36 -1656.392948 6.115615 BFGS: 186 14:18:37 -1656.937205 6.022739 BFGS: 187 14:18:38 -1657.470068 5.932675 BFGS: 188 14:18:39 -1657.991021 5.838847 BFGS: 189 14:18:39 -1658.501420 5.748926 BFGS: 190 14:18:40 -1659.000347 5.655493 BFGS: 191 14:18:41 -1659.488707 5.564191 BFGS: 192 14:18:42 -1659.966053 5.470584 BFGS: 193 14:18:42 -1660.433149 5.378179 BFGS: 194 14:18:43 -1660.889713 5.285194 BFGS: 195 14:18:44 -1661.336402 5.192639 BFGS: 196 14:18:45 -1661.772901 5.098866 BFGS: 197 14:18:46 -1662.200075 5.007127 BFGS: 198 14:18:47 -1662.617312 4.911682 BFGS: 199 14:18:48 -1663.025871 4.820096 BFGS: 200 14:18:49 -1663.424921 4.724764 BFGS: 201 14:18:50 -1663.815622 4.633224 BFGS: 202 14:18:51 -1664.197205 4.537696 BFGS: 203 14:18:52 -1664.570516 4.446444 BFGS: 204 14:18:53 -1664.935259 4.351825 BFGS: 205 14:18:54 -1665.291982 4.259804 BFGS: 206 14:18:55 -1665.640479 4.163224 BFGS: 207 14:18:56 -1665.981361 4.070799 BFGS: 208 14:18:56 -1666.314498 3.974853 BFGS: 209 14:18:57 -1666.640223 3.882658 BFGS: 210 14:18:58 -1666.958585 3.787081 BFGS: 211 14:18:59 -1667.269812 3.694137 BFGS: 212 14:19:00 -1667.574225 3.599976 BFGS: 213 14:19:01 -1667.871721 3.505203 BFGS: 214 14:19:01 -1668.162523 3.410409 BFGS: 215 14:19:02 -1668.446702 3.315593 BFGS: 216 14:19:03 -1668.724524 3.221219 BFGS: 217 14:19:04 -1668.996102 3.126557 BFGS: 218 14:19:04 -1669.261641 3.032082 BFGS: 219 14:19:05 -1669.521157 2.937175 BFGS: 220 14:19:06 -1669.774862 2.843244 BFGS: 221 14:19:07 -1670.022930 2.748604 BFGS: 222 14:19:08 -1670.265521 2.654783 BFGS: 223 14:19:08 -1670.502670 2.561930 BFGS: 224 14:19:09 -1670.734478 2.467592 BFGS: 225 14:19:10 -1670.961045 2.373553 BFGS: 226 14:19:11 -1671.182387 2.278164 BFGS: 227 14:19:12 -1671.398676 2.220831 BFGS: 228 14:19:13 -1671.609935 2.208158 BFGS: 229 14:19:14 -1671.816338 2.209825 BFGS: 230 14:19:15 -1672.017915 2.197611 BFGS: 231 14:19:16 -1672.214736 2.207032 BFGS: 232 14:19:17 -1672.407026 2.196315 BFGS: 233 14:19:18 -1672.594527 2.208609 BFGS: 234 14:19:19 -1672.777570 2.203432 BFGS: 235 14:19:20 -1672.956077 2.215632 BFGS: 236 14:19:21 -1673.130296 2.220473 BFGS: 237 14:19:21 -1673.300101 2.230109 BFGS: 238 14:19:22 -1673.465687 2.243161 BFGS: 239 14:19:23 -1673.627045 2.252909 BFGS: 240 14:19:24 -1673.784373 2.271569 BFGS: 241 14:19:25 -1673.937653 2.284781 BFGS: 242 14:19:26 -1674.087120 2.306397 BFGS: 243 14:19:27 -1674.232646 2.347141 BFGS: 244 14:19:28 -1674.374651 2.411250 BFGS: 245 14:19:29 -1674.513061 2.473552 BFGS: 246 14:19:30 -1674.648199 2.535891 BFGS: 247 14:19:31 -1674.780064 2.594323 BFGS: 248 14:19:31 -1674.908832 2.652880 BFGS: 249 14:19:32 -1675.034571 2.708366 BFGS: 250 14:19:33 -1675.157507 2.762968 BFGS: 251 14:19:34 -1675.277839 2.815867 BFGS: 252 14:19:34 -1675.395751 2.867172 BFGS: 253 14:19:35 -1675.511542 2.917162 BFGS: 254 14:19:36 -1675.625308 2.964269 BFGS: 255 14:19:37 -1675.737359 3.011078 BFGS: 256 14:19:37 -1675.847768 3.054729 BFGS: 257 14:19:38 -1675.956918 3.097270 BFGS: 258 14:19:39 -1676.064907 3.138642 BFGS: 259 14:19:40 -1676.172050 3.177792 BFGS: 260 14:19:41 -1676.278575 3.216348 BFGS: 261 14:19:42 -1676.384744 3.252421 BFGS: 262 14:19:42 -1676.490979 3.286958 BFGS: 263 14:19:43 -1676.597268 3.320647 BFGS: 264 14:19:44 -1676.703900 3.350973 BFGS: 265 14:19:45 -1676.810929 3.382201 BFGS: 266 14:19:46 -1676.918695 3.408830 BFGS: 267 14:19:47 -1677.027444 3.438310 BFGS: 268 14:19:48 -1677.137325 3.462637 BFGS: 269 14:19:49 -1677.248512 3.487916 BFGS: 270 14:19:49 -1677.361095 3.511329 BFGS: 271 14:19:50 -1677.475224 3.533609 BFGS: 272 14:19:51 -1677.591078 3.555298 BFGS: 273 14:19:52 -1677.708522 3.575226 BFGS: 274 14:19:53 -1677.827761 3.595286 BFGS: 275 14:19:54 -1677.948751 3.613995 BFGS: 276 14:19:55 -1678.071537 3.631847 BFGS: 277 14:19:56 -1678.196224 3.649344 BFGS: 278 14:19:57 -1678.322630 3.665369 BFGS: 279 14:19:58 -1678.450828 3.691612 BFGS: 280 14:19:58 -1678.580698 3.734568 BFGS: 281 14:19:59 -1678.712345 3.786857 BFGS: 282 14:20:00 -1678.845632 3.831785 BFGS: 283 14:20:01 -1678.980586 3.883955 BFGS: 284 14:20:02 -1679.117039 3.933350 BFGS: 285 14:20:03 -1679.254908 3.983320 BFGS: 286 14:20:04 -1679.394252 4.029713 BFGS: 287 14:20:05 -1679.534913 4.077468 BFGS: 288 14:20:06 -1679.676851 4.121732 BFGS: 289 14:20:07 -1679.819987 4.167443 BFGS: 290 14:20:08 -1679.964341 4.210988 BFGS: 291 14:20:09 -1680.109838 4.253957 BFGS: 292 14:20:10 -1680.256343 4.302731 BFGS: 293 14:20:10 -1680.403615 4.363191 BFGS: 294 14:20:11 -1680.551908 4.426700 BFGS: 295 14:20:12 -1680.700824 4.487697 BFGS: 296 14:20:13 -1680.850559 4.551065 BFGS: 297 14:20:14 -1681.000799 4.613069 BFGS: 298 14:20:15 -1681.151560 4.676727 BFGS: 299 14:20:15 -1681.302736 4.739064 BFGS: 300 14:20:16 -1681.454347 4.802310 BFGS: 301 14:20:17 -1681.606394 4.866197 BFGS: 302 14:20:18 -1681.758886 4.930622 BFGS: 303 14:20:18 -1681.911644 4.995759 BFGS: 304 14:20:19 -1682.064704 5.059741 BFGS: 305 14:20:20 -1682.218213 5.124974 BFGS: 306 14:20:20 -1682.371869 5.189054 BFGS: 307 14:20:21 -1682.526121 5.254548 BFGS: 308 14:20:22 -1682.680441 5.318871 BFGS: 309 14:20:23 -1682.835354 5.384754 BFGS: 310 14:20:24 -1682.990566 5.448210 BFGS: 311 14:20:24 -1683.146561 5.513964 BFGS: 312 14:20:25 -1683.302914 5.576127 BFGS: 313 14:20:26 -1683.460159 5.641236 BFGS: 314 14:20:27 -1683.617981 5.703513 BFGS: 315 14:20:28 -1683.777122 5.766558 BFGS: 316 14:20:28 -1683.936956 5.826802 BFGS: 317 14:20:29 -1684.098194 5.887688 BFGS: 318 14:20:30 -1684.260715 5.947162 BFGS: 319 14:20:31 -1684.424994 6.004974 BFGS: 320 14:20:32 -1684.591200 6.060816 BFGS: 321 14:20:32 -1684.759488 6.115402 BFGS: 322 14:20:33 -1684.930241 6.168951 BFGS: 323 14:20:34 -1685.103704 6.218837 BFGS: 324 14:20:35 -1685.279858 6.266268 BFGS: 325 14:20:36 -1685.459028 6.312093 BFGS: 326 14:20:37 -1685.641014 6.353197 BFGS: 327 14:20:37 -1685.826542 6.393237 BFGS: 328 14:20:38 -1686.015655 6.428383 BFGS: 329 14:20:39 -1686.208748 6.461279 BFGS: 330 14:20:40 -1686.405970 6.489326 BFGS: 331 14:20:41 -1686.607091 6.513978 BFGS: 332 14:20:41 -1686.810076 6.533231 BFGS: 333 14:20:42 -1687.014722 6.549240 BFGS: 334 14:20:43 -1687.221311 6.559493 BFGS: 335 14:20:43 -1687.430046 6.566815 BFGS: 336 14:20:44 -1687.640936 6.567707 BFGS: 337 14:20:45 -1687.854147 6.564314 BFGS: 338 14:20:46 -1688.069381 6.555095 BFGS: 339 14:20:46 -1688.286848 6.542794 BFGS: 340 14:20:47 -1688.506402 6.524245 BFGS: 341 14:20:48 -1688.728128 6.501920 BFGS: 342 14:20:49 -1688.951753 6.475660 BFGS: 343 14:20:50 -1689.177108 6.443210 BFGS: 344 14:20:50 -1689.404265 6.407508 BFGS: 345 14:20:51 -1689.633375 6.365648 BFGS: 346 14:20:52 -1689.864323 6.320485 BFGS: 347 14:20:53 -1690.097325 6.270738 BFGS: 348 14:20:54 -1690.331815 6.215823 BFGS: 349 14:20:55 -1690.568297 6.156584 BFGS: 350 14:20:56 -1690.805803 6.092250 BFGS: 351 14:20:56 -1691.044895 6.024854 BFGS: 352 14:20:57 -1691.285069 5.952421 BFGS: 353 14:20:58 -1691.526633 5.875898 BFGS: 354 14:20:59 -1691.769180 5.794577 BFGS: 355 14:21:00 -1692.012592 5.709192 BFGS: 356 14:21:01 -1692.256966 5.618914 BFGS: 357 14:21:01 -1692.501876 5.526108 BFGS: 358 14:21:02 -1692.747338 5.427352 BFGS: 359 14:21:03 -1692.993339 5.326080 BFGS: 360 14:21:04 -1693.239095 5.219302 BFGS: 361 14:21:05 -1693.485193 5.107933 BFGS: 362 14:21:06 -1693.730757 4.992557 BFGS: 363 14:21:06 -1693.976668 4.872954 BFGS: 364 14:21:07 -1694.221811 4.748908 BFGS: 365 14:21:08 -1694.467389 4.620716 BFGS: 366 14:21:09 -1694.709921 4.487848 BFGS: 367 14:21:10 -1694.943734 4.356298 BFGS: 368 14:21:10 -1695.169271 4.223020 BFGS: 369 14:21:11 -1695.386899 4.091846 BFGS: 370 14:21:12 -1695.597212 3.958857 BFGS: 371 14:21:13 -1695.800339 3.828092 BFGS: 372 14:21:13 -1695.996975 3.696239 BFGS: 373 14:21:14 -1696.187007 3.565242 BFGS: 374 14:21:15 -1696.371256 3.434242 BFGS: 375 14:21:16 -1696.549546 3.304325 BFGS: 376 14:21:16 -1696.722643 3.174534 BFGS: 377 14:21:17 -1696.890349 3.044933 BFGS: 378 14:21:18 -1697.053313 2.915856 BFGS: 379 14:21:19 -1697.211467 2.787383 BFGS: 380 14:21:20 -1697.365290 2.660760 BFGS: 381 14:21:20 -1697.514778 2.532610 BFGS: 382 14:21:21 -1697.660327 2.517257 BFGS: 383 14:21:22 -1697.801941 2.432242 BFGS: 384 14:21:23 -1697.940018 2.411033 BFGS: 385 14:21:24 -1698.074567 2.377794 BFGS: 386 14:21:24 -1698.205863 2.343221 BFGS: 387 14:21:25 -1698.334113 2.317137 BFGS: 388 14:21:26 -1698.459410 2.280313 BFGS: 389 14:21:27 -1698.582079 2.251341 BFGS: 390 14:21:28 -1698.702135 2.213422 BFGS: 391 14:21:29 -1698.819870 2.182686 BFGS: 392 14:21:29 -1698.935248 2.144502 BFGS: 393 14:21:30 -1699.048603 2.107462 BFGS: 394 14:21:31 -1699.159812 2.064968 BFGS: 395 14:21:32 -1699.269281 2.024366 BFGS: 396 14:21:33 -1699.376850 1.980105 BFGS: 397 14:21:34 -1699.482922 1.935921 BFGS: 398 14:21:35 -1699.587401 1.888664 BFGS: 399 14:21:36 -1699.690683 1.841391 BFGS: 400 14:21:37 -1699.792614 1.791021 BFGS: 401 14:21:38 -1699.893467 1.740191 BFGS: 402 14:21:39 -1699.993228 1.684923 BFGS: 403 14:21:40 -1700.091983 1.630745 BFGS: 404 14:21:41 -1700.189886 1.569405 BFGS: 405 14:21:42 -1700.286898 1.521422 BFGS: 406 14:21:43 -1700.383246 1.459201 BFGS: 407 14:21:45 -1700.478809 1.431487 BFGS: 408 14:21:46 -1700.573834 1.372348 BFGS: 409 14:21:47 -1700.668338 1.326151 BFGS: 410 14:21:48 -1700.762667 1.266923 BFGS: 411 14:21:49 -1700.856983 1.198288 BFGS: 412 14:21:50 -1700.951983 1.131635 BFGS: 413 14:21:51 -1701.036581 1.042494 BFGS: 414 14:21:52 -1701.110567 0.976531 BFGS: 415 14:21:53 -1701.177114 0.958440 BFGS: 416 14:21:54 -1701.238220 0.977551 BFGS: 417 14:21:55 -1701.295595 0.982701 BFGS: 418 14:21:56 -1701.350305 0.977502 BFGS: 419 14:21:57 -1701.403077 0.960216 BFGS: 420 14:21:58 -1701.454328 0.932775 BFGS: 421 14:21:59 -1701.504325 0.894692 BFGS: 422 14:22:00 -1701.553109 0.847201 BFGS: 423 14:22:01 -1701.600581 0.787948 BFGS: 424 14:22:02 -1701.646522 0.718418 BFGS: 425 14:22:03 -1701.690582 0.634205 BFGS: 426 14:22:04 -1701.732226 0.536233 BFGS: 427 14:22:05 -1701.770660 0.417037 BFGS: 428 14:22:06 -1701.799191 0.298242 BFGS: 429 14:22:08 -1701.819145 0.278508 BFGS: 430 14:22:09 -1701.833287 0.324346 BFGS: 431 14:22:10 -1701.844082 0.339868 BFGS: 432 14:22:11 -1701.852031 0.311204 BFGS: 433 14:22:12 -1701.858882 0.334535 BFGS: 434 14:22:13 -1701.863668 0.322151 BFGS: 435 14:22:14 -1701.867305 0.331231 BFGS: 436 14:22:15 -1701.872361 0.261500 BFGS: 437 14:22:16 -1701.877793 0.193767 BFGS: 438 14:22:17 -1701.881084 0.120813 BFGS: 439 14:22:18 -1701.882843 0.101312 BFGS: 440 14:22:19 -1701.884450 0.090668 BFGS: 441 14:22:20 -1701.886271 0.079463 BFGS: 442 14:22:20 -1701.887583 0.055885 BFGS: 443 14:22:21 -1701.888287 0.047638 BFGS: 444 14:22:22 -1701.888917 0.051178 BFGS: 445 14:22:23 -1701.889612 0.044843 BFGS: 446 14:22:24 -1701.890130 0.023123 BFGS: 447 14:22:25 -1701.890329 0.024582 BFGS: 448 14:22:26 -1701.890443 0.021412 BFGS: 449 14:22:27 -1701.890512 0.017836 BFGS: 450 14:22:28 -1701.890549 0.012332 BFGS: 451 14:22:29 -1701.890562 0.007938 BFGS: 452 14:22:30 -1701.890569 0.006414 BFGS: 453 14:22:31 -1701.890573 0.006313 BFGS: 454 14:22:32 -1701.890577 0.006441 BFGS: 455 14:22:32 -1701.890579 0.006118 BFGS: 456 14:22:33 -1701.890583 0.005885 BFGS: 457 14:22:34 -1701.890585 0.005635 BFGS: 458 14:22:35 -1701.890587 0.004905 BFGS: 459 14:22:36 -1701.890589 0.003964 BFGS: 460 14:22:37 -1701.890591 0.003039 BFGS: 461 14:22:38 -1701.890593 0.002469 BFGS: 462 14:22:39 -1701.890594 0.001752 BFGS: 463 14:22:40 -1701.890594 0.001191 BFGS: 464 14:22:41 -1701.890595 0.000890 BFGS: 465 14:22:42 -1701.890595 0.001490 BFGS: 466 14:22:43 -1701.890595 0.001844 BFGS: 467 14:22:44 -1701.890595 0.000303 BFGS: 468 14:22:45 -1701.890595 0.000224 BFGS: 469 14:22:46 -1701.890595 0.000154 BFGS: 470 14:22:47 -1701.890595 0.000176 BFGS: 471 14:22:48 -1701.890595 0.000110 BFGS: 472 14:22:49 -1701.890595 0.000074 BFGS: 473 14:22:50 -1701.890595 0.000057 BFGS: 474 14:22:50 -1701.890595 0.000051 BFGS: 475 14:22:51 -1701.890595 0.000030 BFGS: 476 14:22:52 -1701.890595 0.000019 BFGS: 477 14:22:53 -1701.890595 0.000021 BFGS: 478 14:22:54 -1701.890595 0.000011 BFGS: 479 14:22:55 -1701.890595 0.000005 BFGS: 480 14:22:56 -1701.890595 0.000005 BFGS: 481 14:22:57 -1701.890595 0.000005 BFGS: 482 14:22:58 -1701.890595 0.000003 BFGS: 483 14:22:59 -1701.890595 0.000002 BFGS: 484 14:23:00 -1701.890595 0.000003 BFGS: 485 14:23:01 -1701.890595 0.000002 BFGS: 486 14:23:02 -1701.890595 0.000001 BFGS: 487 14:23:03 -1701.890595 0.000001 BFGS: 488 14:23:04 -1701.890595 0.000000 BFGS: 489 14:23:05 -1701.890595 0.000000 BFGS: 490 14:23:06 -1701.890595 0.000000 BFGS: 491 14:23:07 -1701.890595 0.000000 BFGS: 492 14:23:08 -1701.890595 0.000000 BFGS: 493 14:23:09 -1701.890595 0.000000 BFGS: 494 14:23:10 -1701.890595 0.000000 BFGS: 495 14:23:11 -1701.890595 0.000000 BFGS: 496 14:23:12 -1701.890595 0.000000 BFGS: 497 14:23:13 -1701.890595 0.000000 BFGS: 498 14:23:14 -1701.890595 0.000000 BFGS: 499 14:23:15 -1701.890595 0.000000 BFGS: 500 14:23:16 -1701.890595 0.000000 BFGS: 501 14:23:17 -1701.890595 0.000000 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