element(s): ['C', 'Fe'] AFLOW prototype label: A6B23_cF116_225_e_acfh Parameter names: ['a', 'x3', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.1828', '0.72081922', '0.38072966', '0.16775501'] Parameter values for parameter set 1: ['10.9627', '0.72925845', '0.38428785', '0.1708761'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72081922 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38072966 0.38072966 0.38072966] [0. 0.16775501 0.16775501]] spacegroup = 225 cell = [[10.1828, 0, 0], [0, 10.1828, 0], [0, 0, 10.1828]] ========================================= Step Time Energy fmax BFGS: 0 16:49:23 -1372.560009 12.264685 BFGS: 1 16:49:24 -1384.827242 11.612932 BFGS: 2 16:49:26 -1389.818439 11.385320 BFGS: 3 16:49:26 -1391.766728 11.158728 BFGS: 4 16:49:27 -1393.512588 10.959515 BFGS: 5 16:49:29 -1395.163169 10.748134 BFGS: 6 16:49:30 -1396.768431 10.539138 BFGS: 7 16:49:31 -1398.337548 10.330470 BFGS: 8 16:49:32 -1399.873981 10.122991 BFGS: 9 16:49:33 -1401.378881 9.916830 BFGS: 10 16:49:36 -1402.852800 9.712140 BFGS: 11 16:49:38 -1404.296067 9.508995 BFGS: 12 16:49:40 -1405.708949 9.307437 BFGS: 13 16:49:41 -1407.091756 9.111292 BFGS: 14 16:49:42 -1408.445236 8.912787 BFGS: 15 16:49:42 -1409.768995 8.716071 BFGS: 16 16:49:43 -1411.063327 8.520945 BFGS: 17 16:49:44 -1412.328962 8.331218 BFGS: 18 16:49:47 -1413.565494 8.139245 BFGS: 19 16:49:49 -1414.773568 7.948893 BFGS: 20 16:49:52 -1415.953195 7.760116 BFGS: 21 16:49:55 -1417.104598 7.572902 BFGS: 22 16:49:58 -1418.228009 7.387242 BFGS: 23 16:50:01 -1419.323659 7.203122 BFGS: 24 16:50:05 -1420.391780 7.020532 BFGS: 25 16:50:10 -1421.432599 6.839460 BFGS: 26 16:50:13 -1422.446345 6.659896 BFGS: 27 16:50:17 -1423.433241 6.481829 BFGS: 28 16:50:20 -1424.393531 6.309027 BFGS: 29 16:50:25 -1425.327949 6.133906 BFGS: 30 16:50:30 -1426.236196 5.960251 BFGS: 31 16:50:35 -1427.118478 5.788049 BFGS: 32 16:50:39 -1427.975013 5.617290 BFGS: 33 16:50:43 -1428.806013 5.447963 BFGS: 34 16:50:47 -1429.611695 5.280057 BFGS: 35 16:50:51 -1430.392269 5.113562 BFGS: 36 16:50:53 -1431.148489 4.955996 BFGS: 37 16:50:54 -1431.880586 4.792456 BFGS: 38 16:50:57 -1432.588241 4.630122 BFGS: 39 16:51:01 -1433.271630 4.469153 BFGS: 40 16:51:04 -1433.931279 4.313299 BFGS: 41 16:51:07 -1434.567420 4.155065 BFGS: 42 16:51:11 -1435.179798 3.998140 BFGS: 43 16:51:14 -1435.768690 3.842541 BFGS: 44 16:51:17 -1436.334311 3.688260 BFGS: 45 16:51:20 -1436.876859 3.535290 BFGS: 46 16:51:23 -1437.396531 3.383622 BFGS: 47 16:51:26 -1437.893522 3.233245 BFGS: 48 16:51:29 -1438.368025 3.084150 BFGS: 49 16:51:32 -1438.820505 2.938198 BFGS: 50 16:51:33 -1439.250879 2.791690 BFGS: 51 16:51:35 -1439.659346 2.646389 BFGS: 52 16:51:37 -1440.046085 2.502329 BFGS: 53 16:51:38 -1440.411280 2.359505 BFGS: 54 16:51:40 -1440.755115 2.217908 BFGS: 55 16:51:42 -1441.077774 2.077529 BFGS: 56 16:51:43 -1441.379437 1.938361 BFGS: 57 16:51:45 -1441.660286 1.800393 BFGS: 58 16:51:47 -1441.920500 1.663618 BFGS: 59 16:51:48 -1442.160258 1.528026 BFGS: 60 16:51:50 -1442.379735 1.393609 BFGS: 61 16:51:52 -1442.579154 1.264087 BFGS: 62 16:51:54 -1442.759131 1.131948 BFGS: 63 16:51:55 -1442.919361 1.000985 BFGS: 64 16:51:57 -1443.060007 0.871170 BFGS: 65 16:51:59 -1443.181237 0.742491 BFGS: 66 16:52:00 -1443.283218 0.614937 BFGS: 67 16:52:02 -1443.366119 0.488503 BFGS: 68 16:52:03 -1443.430106 0.363178 BFGS: 69 16:52:04 -1443.475344 0.238958 BFGS: 70 16:52:05 -1443.501997 0.115835 BFGS: 71 16:52:07 -1443.510251 0.000962 BFGS: 72 16:52:08 -1443.510252 0.000435 BFGS: 73 16:52:09 -1443.510252 0.000328 BFGS: 74 16:52:11 -1443.510252 0.000037 BFGS: 75 16:52:12 -1443.510252 0.000015 BFGS: 76 16:52:13 -1443.510252 0.000001 BFGS: 77 16:52:14 -1443.510252 0.000000 BFGS: 78 16:52:15 -1443.510252 0.000000 BFGS: 79 16:52:16 -1443.510252 0.000000 BFGS: 80 16:52:17 -1443.510252 0.000000 Minimization converged after 80 steps. Maximum force component: 2.1618307904505344e-09 eV/Angstrom Maximum stress component: 1.8028117569881685e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.27903087e-01 0.00000000e+00 0.00000000e+00] [2.72096913e-01 2.79322116e-35 1.11004500e-34] [1.00000000e+00 7.27903087e-01 2.20227801e-34] [1.00000000e+00 2.72096913e-01 0.00000000e+00] [1.00000000e+00 8.25854255e-35 7.27903087e-01] [1.00000000e+00 0.00000000e+00 2.72096913e-01] [7.27903087e-01 5.00000000e-01 5.00000000e-01] [2.72096913e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.27903087e-01 5.00000000e-01] [1.00000000e+00 7.72096913e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.27903087e-01] [1.00000000e+00 5.00000000e-01 7.72096913e-01] [2.27903087e-01 0.00000000e+00 5.00000000e-01] [7.72096913e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.27903087e-01 5.00000000e-01] [5.00000000e-01 2.72096913e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.27903087e-01] [5.00000000e-01 0.00000000e+00 7.72096913e-01] [2.27903087e-01 5.00000000e-01 0.00000000e+00] [7.72096913e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.27903087e-01 0.00000000e+00] [5.00000000e-01 7.72096913e-01 9.17615839e-35] [5.00000000e-01 5.00000000e-01 7.27903087e-01] [5.00000000e-01 5.00000000e-01 2.72096913e-01] [1.00000000e+00 9.26555215e-64 2.17161378e-64] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.83273281e-01 3.83273281e-01 3.83273281e-01] [6.16726719e-01 6.16726719e-01 3.83273281e-01] [6.16726719e-01 3.83273281e-01 6.16726719e-01] [3.83273281e-01 6.16726719e-01 6.16726719e-01] [3.83273281e-01 3.83273281e-01 6.16726719e-01] [6.16726719e-01 6.16726719e-01 6.16726719e-01] [3.83273281e-01 6.16726719e-01 3.83273281e-01] [6.16726719e-01 3.83273281e-01 3.83273281e-01] [3.83273281e-01 8.83273281e-01 8.83273281e-01] [6.16726719e-01 1.16726719e-01 8.83273281e-01] [6.16726719e-01 8.83273281e-01 1.16726719e-01] [3.83273281e-01 1.16726719e-01 1.16726719e-01] [3.83273281e-01 8.83273281e-01 1.16726719e-01] [6.16726719e-01 1.16726719e-01 1.16726719e-01] [3.83273281e-01 1.16726719e-01 8.83273281e-01] [6.16726719e-01 8.83273281e-01 8.83273281e-01] [8.83273281e-01 3.83273281e-01 8.83273281e-01] [1.16726719e-01 6.16726719e-01 8.83273281e-01] [1.16726719e-01 3.83273281e-01 1.16726719e-01] [8.83273281e-01 6.16726719e-01 1.16726719e-01] [8.83273281e-01 3.83273281e-01 1.16726719e-01] [1.16726719e-01 6.16726719e-01 1.16726719e-01] [8.83273281e-01 6.16726719e-01 8.83273281e-01] [1.16726719e-01 3.83273281e-01 8.83273281e-01] [8.83273281e-01 8.83273281e-01 3.83273281e-01] [1.16726719e-01 1.16726719e-01 3.83273281e-01] [1.16726719e-01 8.83273281e-01 6.16726719e-01] [8.83273281e-01 1.16726719e-01 6.16726719e-01] [8.83273281e-01 8.83273281e-01 6.16726719e-01] [1.16726719e-01 1.16726719e-01 6.16726719e-01] [8.83273281e-01 1.16726719e-01 3.83273281e-01] [1.16726719e-01 8.83273281e-01 3.83273281e-01] [1.00000000e+00 1.69162050e-01 1.69162050e-01] [1.00000000e+00 8.30837950e-01 1.69162050e-01] [1.00000000e+00 1.69162050e-01 8.30837950e-01] [1.00000000e+00 8.30837950e-01 8.30837950e-01] [1.69162050e-01 0.00000000e+00 1.69162050e-01] [1.69162050e-01 0.00000000e+00 8.30837950e-01] [8.30837950e-01 0.00000000e+00 1.69162050e-01] [8.30837950e-01 7.34092671e-35 8.30837950e-01] [1.69162050e-01 1.69162050e-01 0.00000000e+00] [8.30837950e-01 1.69162050e-01 0.00000000e+00] [1.69162050e-01 8.30837950e-01 0.00000000e+00] [8.30837950e-01 8.30837950e-01 0.00000000e+00] [1.00000000e+00 6.69162050e-01 6.69162050e-01] [1.00000000e+00 3.30837950e-01 6.69162050e-01] [1.00000000e+00 6.69162050e-01 3.30837950e-01] [1.00000000e+00 3.30837950e-01 3.30837950e-01] [1.69162050e-01 5.00000000e-01 6.69162050e-01] [1.69162050e-01 5.00000000e-01 3.30837950e-01] [8.30837950e-01 5.00000000e-01 6.69162050e-01] [8.30837950e-01 5.00000000e-01 3.30837950e-01] [1.69162050e-01 6.69162050e-01 5.00000000e-01] [8.30837950e-01 6.69162050e-01 5.00000000e-01] [1.69162050e-01 3.30837950e-01 5.00000000e-01] [8.30837950e-01 3.30837950e-01 5.00000000e-01] [5.00000000e-01 1.69162050e-01 6.69162050e-01] [5.00000000e-01 8.30837950e-01 6.69162050e-01] [5.00000000e-01 1.69162050e-01 3.30837950e-01] [5.00000000e-01 8.30837950e-01 3.30837950e-01] [6.69162050e-01 0.00000000e+00 6.69162050e-01] [6.69162050e-01 0.00000000e+00 3.30837950e-01] [3.30837950e-01 0.00000000e+00 6.69162050e-01] [3.30837950e-01 2.79872831e-34 3.30837950e-01] [6.69162050e-01 1.69162050e-01 5.00000000e-01] [3.30837950e-01 1.69162050e-01 5.00000000e-01] [6.69162050e-01 8.30837950e-01 5.00000000e-01] [3.30837950e-01 8.30837950e-01 5.00000000e-01] [5.00000000e-01 6.69162050e-01 1.69162050e-01] [5.00000000e-01 3.30837950e-01 1.69162050e-01] [5.00000000e-01 6.69162050e-01 8.30837950e-01] [5.00000000e-01 3.30837950e-01 8.30837950e-01] [6.69162050e-01 5.00000000e-01 1.69162050e-01] [6.69162050e-01 5.00000000e-01 8.30837950e-01] [3.30837950e-01 5.00000000e-01 1.69162050e-01] [3.30837950e-01 5.00000000e-01 8.30837950e-01] [6.69162050e-01 6.69162050e-01 0.00000000e+00] [3.30837950e-01 6.69162050e-01 5.50569504e-35] [6.69162050e-01 3.30837950e-01 0.00000000e+00] [3.30837950e-01 3.30837950e-01 1.65170851e-34]] cellpar = Cell([[10.494206082933385, -1.3759779642030547e-31, -1.3595632806891583e-32], [-7.849384320096038e-32, 10.494206082933385, -6.577837140142033e-19], [9.698875046270032e-32, -6.577837140143476e-19, 10.494206082933385]]) forces = [[-9.51491193e-10 1.24757500e-41 1.23269210e-42] [ 9.51491193e-10 3.44936205e-31 -2.58702153e-31] [ 7.11689860e-42 -9.51491193e-10 5.94676234e-29] [-7.11689860e-42 9.51491193e-10 -5.92951553e-29] [-3.44936205e-31 5.92951553e-29 -9.51491193e-10] [ 3.44936205e-31 -5.98125596e-29 9.51491193e-10] [-9.51491193e-10 1.24757500e-41 1.23269210e-42] [ 9.51491193e-10 3.44936205e-31 3.44936205e-31] [ 7.11689860e-42 -9.51491193e-10 5.92951553e-29] [ 3.44936205e-31 9.51491193e-10 -5.92951553e-29] [-3.44936205e-31 5.96400915e-29 -9.51491193e-10] [ 3.44936205e-31 -5.92951553e-29 9.51491193e-10] [-9.51491193e-10 -8.62340511e-32 1.23269210e-42] [ 9.51491193e-10 2.58702153e-31 -3.44936205e-31] [ 7.11689860e-42 -9.51491193e-10 5.92951553e-29] [-1.72468102e-31 9.51491193e-10 -5.92951553e-29] [-2.58702153e-31 5.94676234e-29 -9.51491193e-10] [ 3.44936205e-31 -5.98125596e-29 9.51491193e-10] [-9.51491193e-10 1.24757500e-41 1.23269210e-42] [ 9.51491193e-10 3.44936205e-31 1.72468102e-31] [-1.72468102e-31 -9.51491193e-10 5.92951553e-29] [-1.72468102e-31 9.51491193e-10 -5.92951553e-29] [-1.72468102e-31 5.96400915e-29 -9.51491193e-10] [ 3.44936205e-31 -5.96400915e-29 9.51491193e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.09948415e-30 -2.93195774e-30 -1.72468102e-30] [ 1.63844697e-30 2.70020373e-30 1.47136850e-30] [ 1.72468102e-30 -1.72468102e-30 1.75701879e-30] [ 3.47092056e-30 2.11273425e-30 2.28520236e-30] [-5.17404307e-31 -9.05457537e-31 -2.32831938e-30] [-9.48574563e-31 2.89153553e-30 -7.76106460e-31] [-1.22883523e-30 1.70312251e-30 -3.01819179e-30] [-1.98338318e-30 -4.31170256e-31 -3.23377692e-30] [ 2.16183079e-09 2.16183079e-09 2.16183079e-09] [-2.16183079e-09 -2.16183079e-09 2.16183079e-09] [-2.16183079e-09 2.16183079e-09 -2.16183079e-09] [ 2.16183079e-09 -2.16183079e-09 -2.16183079e-09] [ 2.16183079e-09 2.16183079e-09 -2.16183079e-09] [-2.16183079e-09 -2.16183079e-09 -2.16183079e-09] [ 2.16183079e-09 -2.16183079e-09 2.16183079e-09] [-2.16183079e-09 2.16183079e-09 2.16183079e-09] [ 2.16183079e-09 2.16183079e-09 2.16183079e-09] [-2.16183079e-09 -2.16183079e-09 2.16183079e-09] [-2.16183079e-09 2.16183079e-09 -2.16183079e-09] [ 2.16183079e-09 -2.16183079e-09 -2.16183079e-09] [ 2.16183079e-09 2.16183079e-09 -2.16183079e-09] [-2.16183079e-09 -2.16183079e-09 -2.16183079e-09] [ 2.16183079e-09 -2.16183079e-09 2.16183079e-09] [-2.16183079e-09 2.16183079e-09 2.16183079e-09] [ 2.16183079e-09 2.16183079e-09 2.16183079e-09] [-2.16183079e-09 -2.16183079e-09 2.16183079e-09] [-2.16183079e-09 2.16183079e-09 -2.16183079e-09] [ 2.16183079e-09 -2.16183079e-09 -2.16183079e-09] [ 2.16183079e-09 2.16183079e-09 -2.16183079e-09] [-2.16183079e-09 -2.16183079e-09 -2.16183079e-09] [ 2.16183079e-09 -2.16183079e-09 2.16183079e-09] [-2.16183079e-09 2.16183079e-09 2.16183079e-09] [ 2.16183079e-09 2.16183079e-09 2.16183079e-09] [-2.16183079e-09 -2.16183079e-09 2.16183079e-09] [-2.16183079e-09 2.16183079e-09 -2.16183079e-09] [ 2.16183079e-09 -2.16183079e-09 -2.16183079e-09] [ 2.16183079e-09 2.16183079e-09 -2.16183079e-09] [-2.16183079e-09 -2.16183079e-09 -2.16183079e-09] [ 2.16183079e-09 -2.16183079e-09 2.16183079e-09] [-2.16183079e-09 2.16183079e-09 2.16183079e-09] [-1.72468102e-31 9.97394767e-10 9.97394767e-10] [-2.58702153e-31 -9.97394767e-10 9.97394767e-10] [-1.66782908e-41 9.97394767e-10 -9.97394767e-10] [ 1.72468102e-31 -9.97394767e-10 -9.97394767e-10] [ 9.97394767e-10 -6.26898257e-29 9.97394767e-10] [ 9.97394767e-10 6.25173576e-29 -9.97394767e-10] [-9.97394767e-10 -6.25173576e-29 9.97394767e-10] [-9.97394767e-10 6.23448895e-29 -9.97394767e-10] [ 9.97394767e-10 9.97394767e-10 -6.26898257e-29] [-9.97394767e-10 9.97394767e-10 -6.25173576e-29] [ 9.97394767e-10 -9.97394767e-10 6.25173576e-29] [-9.97394767e-10 -9.97394767e-10 6.23448895e-29] [-1.29351077e-31 9.97394767e-10 9.97394767e-10] [ 8.62340512e-32 -9.97394767e-10 9.97394767e-10] [-1.66782908e-41 9.97394767e-10 -9.97394767e-10] [-8.62340511e-32 -9.97394767e-10 -9.97394767e-10] [ 9.97394767e-10 -6.26898257e-29 9.97394767e-10] [ 9.97394767e-10 6.23448895e-29 -9.97394767e-10] [-9.97394767e-10 -6.25173576e-29 9.97394767e-10] [-9.97394767e-10 6.23448895e-29 -9.97394767e-10] [ 9.97394767e-10 9.97394767e-10 -6.26035917e-29] [-9.97394767e-10 9.97394767e-10 -6.26035917e-29] [ 9.97394767e-10 -9.97394767e-10 6.25173576e-29] [-9.97394767e-10 -9.97394767e-10 6.25173576e-29] [-1.72468102e-31 9.97394767e-10 9.97394767e-10] [-3.44936205e-31 -9.97394767e-10 9.97394767e-10] [-1.66782908e-41 9.97394767e-10 -9.97394767e-10] [-1.72468102e-31 -9.97394767e-10 -9.97394767e-10] [ 9.97394767e-10 -6.26898257e-29 9.97394767e-10] [ 9.97394767e-10 6.23448895e-29 -9.97394767e-10] [-9.97394767e-10 -6.25173576e-29 9.97394767e-10] [-9.97394767e-10 6.23448895e-29 -9.97394767e-10] [ 9.97394767e-10 9.97394767e-10 -6.26898257e-29] [-9.97394767e-10 9.97394767e-10 -6.25173576e-29] [ 9.97394767e-10 -9.97394767e-10 6.24742406e-29] [-9.97394767e-10 -9.97394767e-10 6.24311235e-29] [-1.72468102e-31 9.97394767e-10 9.97394767e-10] [-1.72468102e-31 -9.97394767e-10 9.97394767e-10] [-1.66782908e-41 9.97394767e-10 -9.97394767e-10] [ 1.72468102e-31 -9.97394767e-10 -9.97394767e-10] [ 9.97394767e-10 -6.26898257e-29 9.97394767e-10] [ 9.97394767e-10 6.25173576e-29 -9.97394767e-10] [-9.97394767e-10 -6.25173576e-29 9.97394767e-10] [-9.97394767e-10 6.23448895e-29 -9.97394767e-10] [ 9.97394767e-10 9.97394767e-10 -6.25173576e-29] [-9.97394767e-10 9.97394767e-10 -6.26898257e-29] [ 9.97394767e-10 -9.97394767e-10 6.25173576e-29] [-9.97394767e-10 -9.97394767e-10 6.25173576e-29]] stress = [-1.80281176e-11 -1.80281176e-11 -1.80281176e-11 -4.51964799e-27 7.46156666e-35 2.05618963e-50] energy per atom = -12.444053896409143 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72925845 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38428785 0.38428785 0.38428785] [0. 0.1708761 0.1708761 ]] spacegroup = 225 cell = [[10.9627, 0, 0], [0, 10.9627, 0], [0, 0, 10.9627]] ========================================= Step Time Energy fmax BFGS: 0 16:52:44 -1362.776410 8.860120 BFGS: 1 16:52:46 -1367.708614 8.809149 BFGS: 2 16:52:48 -1369.284736 8.737206 BFGS: 3 16:52:52 -1370.674791 8.674354 BFGS: 4 16:52:55 -1372.004447 8.612461 BFGS: 5 16:52:56 -1373.304533 8.552257 BFGS: 6 16:52:59 -1374.586412 8.493034 BFGS: 7 16:53:02 -1375.855246 8.434420 BFGS: 8 16:53:08 -1377.113992 8.380001 BFGS: 9 16:53:11 -1378.363964 8.322081 BFGS: 10 16:53:14 -1379.605533 8.263981 BFGS: 11 16:53:15 -1380.839122 8.205845 BFGS: 12 16:53:17 -1382.064855 8.147503 BFGS: 13 16:53:18 -1383.283286 8.092760 BFGS: 14 16:53:20 -1384.493796 8.033829 BFGS: 15 16:53:21 -1385.696269 7.974499 BFGS: 16 16:53:23 -1386.890555 7.914731 BFGS: 17 16:53:25 -1388.076485 7.854475 BFGS: 18 16:53:26 -1389.253888 7.793695 BFGS: 19 16:53:28 -1390.422591 7.732354 BFGS: 20 16:53:29 -1391.582425 7.670423 BFGS: 21 16:53:31 -1392.733224 7.607876 BFGS: 22 16:53:32 -1393.874922 7.545335 BFGS: 23 16:53:34 -1395.007273 7.481490 BFGS: 24 16:53:35 -1396.130127 7.416968 BFGS: 25 16:53:36 -1397.243339 7.351752 BFGS: 26 16:53:37 -1398.346769 7.285827 BFGS: 27 16:53:39 -1399.440279 7.219180 BFGS: 28 16:53:40 -1400.523737 7.151800 BFGS: 29 16:53:41 -1401.597011 7.083675 BFGS: 30 16:53:42 -1402.659972 7.014796 BFGS: 31 16:53:43 -1403.712493 6.945151 BFGS: 32 16:53:44 -1404.754448 6.874734 BFGS: 33 16:53:45 -1405.785711 6.803535 BFGS: 34 16:53:46 -1406.806267 6.733490 BFGS: 35 16:53:47 -1407.816066 6.660872 BFGS: 36 16:53:48 -1408.814764 6.587181 BFGS: 37 16:53:49 -1409.803019 6.518069 BFGS: 38 16:53:50 -1410.779927 6.442804 BFGS: 39 16:53:51 -1411.745482 6.366757 BFGS: 40 16:53:52 -1412.699495 6.289887 BFGS: 41 16:53:53 -1413.641913 6.216698 BFGS: 42 16:53:54 -1414.573046 6.138105 BFGS: 43 16:53:54 -1415.492405 6.058692 BFGS: 44 16:53:55 -1416.399712 5.978488 BFGS: 45 16:53:56 -1417.294797 5.897377 BFGS: 46 16:53:57 -1418.177535 5.815407 BFGS: 47 16:53:58 -1419.047792 5.732533 BFGS: 48 16:53:59 -1419.905441 5.648775 BFGS: 49 16:54:00 -1420.750351 5.564108 BFGS: 50 16:54:01 -1421.582389 5.478540 BFGS: 51 16:54:02 -1422.401422 5.392054 BFGS: 52 16:54:04 -1423.207314 5.304650 BFGS: 53 16:54:05 -1423.999929 5.216316 BFGS: 54 16:54:07 -1424.779129 5.127049 BFGS: 55 16:54:08 -1425.544774 5.036839 BFGS: 56 16:54:10 -1426.296723 4.945681 BFGS: 57 16:54:11 -1427.034837 4.853566 BFGS: 58 16:54:13 -1427.758970 4.760487 BFGS: 59 16:54:14 -1428.468980 4.666436 BFGS: 60 16:54:16 -1429.164720 4.571407 BFGS: 61 16:54:17 -1429.846045 4.475391 BFGS: 62 16:54:19 -1430.512806 4.378380 BFGS: 63 16:54:20 -1431.164855 4.280367 BFGS: 64 16:54:22 -1431.802041 4.181343 BFGS: 65 16:54:23 -1432.424213 4.081302 BFGS: 66 16:54:25 -1433.031219 3.980234 BFGS: 67 16:54:27 -1433.623141 3.880106 BFGS: 68 16:54:28 -1434.199631 3.776789 BFGS: 69 16:54:30 -1434.760513 3.672769 BFGS: 70 16:54:31 -1435.305593 3.567364 BFGS: 71 16:54:33 -1435.834734 3.461211 BFGS: 72 16:54:34 -1436.347755 3.353659 BFGS: 73 16:54:36 -1436.844517 3.245351 BFGS: 74 16:54:37 -1437.324836 3.135609 BFGS: 75 16:54:39 -1437.788599 3.027098 BFGS: 76 16:54:40 -1438.235842 2.915055 BFGS: 77 16:54:42 -1438.666732 2.806404 BFGS: 78 16:54:44 -1439.080489 2.691741 BFGS: 79 16:54:45 -1439.477041 2.577247 BFGS: 80 16:54:47 -1439.856136 2.460234 BFGS: 81 16:54:49 -1440.217652 2.343560 BFGS: 82 16:54:50 -1440.561366 2.224106 BFGS: 83 16:54:51 -1440.887152 2.105212 BFGS: 84 16:54:52 -1441.194788 1.983298 BFGS: 85 16:54:53 -1441.484140 1.862110 BFGS: 86 16:54:54 -1441.754988 1.737750 BFGS: 87 16:54:55 -1442.007189 1.614167 BFGS: 88 16:54:56 -1442.240530 1.487391 BFGS: 89 16:54:57 -1442.454852 1.361309 BFGS: 90 16:54:58 -1442.649951 1.232128 BFGS: 91 16:54:59 -1442.825655 1.103475 BFGS: 92 16:55:00 -1442.981766 0.971863 BFGS: 93 16:55:00 -1443.118103 0.840605 BFGS: 94 16:55:01 -1443.234469 0.706492 BFGS: 95 16:55:02 -1443.330675 0.572637 BFGS: 96 16:55:03 -1443.406527 0.435900 BFGS: 97 16:55:04 -1443.461826 0.299540 BFGS: 98 16:55:05 -1443.496371 0.159854 BFGS: 99 16:55:06 -1443.509890 0.035478 BFGS: 100 16:55:06 -1443.510138 0.031656 BFGS: 101 16:55:07 -1443.510251 0.001601 BFGS: 102 16:55:08 -1443.510252 0.000544 BFGS: 103 16:55:09 -1443.510252 0.000368 BFGS: 104 16:55:10 -1443.510252 0.000066 BFGS: 105 16:55:11 -1443.510252 0.000007 BFGS: 106 16:55:11 -1443.510252 0.000001 BFGS: 107 16:55:12 -1443.510252 0.000000 BFGS: 108 16:55:13 -1443.510252 0.000000 Minimization converged after 108 steps. Maximum force component: 7.48557143200494e-10 eV/Angstrom Maximum stress component: 1.646598213154406e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.27903087e-01 5.81222155e-35 4.88501250e-36] [2.72096913e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.27903087e-01 1.16996020e-34] [1.00000000e+00 2.72096913e-01 0.00000000e+00] [1.00000000e+00 5.96450296e-35 7.27903087e-01] [1.00000000e+00 0.00000000e+00 2.72096913e-01] [7.27903087e-01 5.00000000e-01 5.00000000e-01] [2.72096913e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.27903087e-01 5.00000000e-01] [1.00000000e+00 7.72096913e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.27903087e-01] [1.00000000e+00 5.00000000e-01 7.72096913e-01] [2.27903087e-01 9.17615839e-35 5.00000000e-01] [7.72096913e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.27903087e-01 5.00000000e-01] [5.00000000e-01 2.72096913e-01 5.00000000e-01] [5.00000000e-01 1.72052970e-35 2.27903087e-01] [5.00000000e-01 4.58807920e-36 7.72096913e-01] [2.27903087e-01 5.00000000e-01 1.60582772e-35] [7.72096913e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.27903087e-01 6.88211879e-35] [5.00000000e-01 7.72096913e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.27903087e-01] [5.00000000e-01 5.00000000e-01 2.72096913e-01] [1.00000000e+00 6.67432112e-84 2.89548505e-64] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.06463564e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.14701980e-35] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.83273281e-01 3.83273281e-01 3.83273281e-01] [6.16726719e-01 6.16726719e-01 3.83273281e-01] [6.16726719e-01 3.83273281e-01 6.16726719e-01] [3.83273281e-01 6.16726719e-01 6.16726719e-01] [3.83273281e-01 3.83273281e-01 6.16726719e-01] [6.16726719e-01 6.16726719e-01 6.16726719e-01] [3.83273281e-01 6.16726719e-01 3.83273281e-01] [6.16726719e-01 3.83273281e-01 3.83273281e-01] [3.83273281e-01 8.83273281e-01 8.83273281e-01] [6.16726719e-01 1.16726719e-01 8.83273281e-01] [6.16726719e-01 8.83273281e-01 1.16726719e-01] [3.83273281e-01 1.16726719e-01 1.16726719e-01] [3.83273281e-01 8.83273281e-01 1.16726719e-01] [6.16726719e-01 1.16726719e-01 1.16726719e-01] [3.83273281e-01 1.16726719e-01 8.83273281e-01] [6.16726719e-01 8.83273281e-01 8.83273281e-01] [8.83273281e-01 3.83273281e-01 8.83273281e-01] [1.16726719e-01 6.16726719e-01 8.83273281e-01] [1.16726719e-01 3.83273281e-01 1.16726719e-01] [8.83273281e-01 6.16726719e-01 1.16726719e-01] [8.83273281e-01 3.83273281e-01 1.16726719e-01] [1.16726719e-01 6.16726719e-01 1.16726719e-01] [8.83273281e-01 6.16726719e-01 8.83273281e-01] [1.16726719e-01 3.83273281e-01 8.83273281e-01] [8.83273281e-01 8.83273281e-01 3.83273281e-01] [1.16726719e-01 1.16726719e-01 3.83273281e-01] [1.16726719e-01 8.83273281e-01 6.16726719e-01] [8.83273281e-01 1.16726719e-01 6.16726719e-01] [8.83273281e-01 8.83273281e-01 6.16726719e-01] [1.16726719e-01 1.16726719e-01 6.16726719e-01] [8.83273281e-01 1.16726719e-01 3.83273281e-01] [1.16726719e-01 8.83273281e-01 3.83273281e-01] [1.00000000e+00 1.69162050e-01 1.69162050e-01] [1.00000000e+00 8.30837950e-01 1.69162050e-01] [1.00000000e+00 1.69162050e-01 8.30837950e-01] [1.00000000e+00 8.30837950e-01 8.30837950e-01] [1.69162050e-01 0.00000000e+00 1.69162050e-01] [1.69162050e-01 0.00000000e+00 8.30837950e-01] [8.30837950e-01 1.03805292e-34 1.69162050e-01] [8.30837950e-01 4.12927128e-35 8.30837950e-01] [1.69162050e-01 1.69162050e-01 3.44105940e-36] [8.30837950e-01 1.69162050e-01 0.00000000e+00] [1.69162050e-01 8.30837950e-01 1.49112574e-34] [8.30837950e-01 8.30837950e-01 1.60582772e-35] [1.00000000e+00 6.69162050e-01 6.69162050e-01] [1.00000000e+00 3.30837950e-01 6.69162050e-01] [1.00000000e+00 6.69162050e-01 3.30837950e-01] [1.00000000e+00 3.30837950e-01 3.30837950e-01] [1.69162050e-01 5.00000000e-01 6.69162050e-01] [1.69162050e-01 5.00000000e-01 3.30837950e-01] [8.30837950e-01 5.00000000e-01 6.69162050e-01] [8.30837950e-01 5.00000000e-01 3.30837950e-01] [1.69162050e-01 6.69162050e-01 5.00000000e-01] [8.30837950e-01 6.69162050e-01 5.00000000e-01] [1.69162050e-01 3.30837950e-01 5.00000000e-01] [8.30837950e-01 3.30837950e-01 5.00000000e-01] [5.00000000e-01 1.69162050e-01 6.69162050e-01] [5.00000000e-01 8.30837950e-01 6.69162050e-01] [5.00000000e-01 1.69162050e-01 3.30837950e-01] [5.00000000e-01 8.30837950e-01 3.30837950e-01] [6.69162050e-01 3.89986732e-35 6.69162050e-01] [6.69162050e-01 0.00000000e+00 3.30837950e-01] [3.30837950e-01 1.33054297e-34 6.69162050e-01] [3.30837950e-01 4.47337722e-35 3.30837950e-01] [6.69162050e-01 1.69162050e-01 5.00000000e-01] [3.30837950e-01 1.69162050e-01 5.00000000e-01] [6.69162050e-01 8.30837950e-01 5.00000000e-01] [3.30837950e-01 8.30837950e-01 5.00000000e-01] [5.00000000e-01 6.69162050e-01 1.69162050e-01] [5.00000000e-01 3.30837950e-01 1.69162050e-01] [5.00000000e-01 6.69162050e-01 8.30837950e-01] [5.00000000e-01 3.30837950e-01 8.30837950e-01] [6.69162050e-01 5.00000000e-01 1.69162050e-01] [6.69162050e-01 5.00000000e-01 8.30837950e-01] [3.30837950e-01 5.00000000e-01 1.69162050e-01] [3.30837950e-01 5.00000000e-01 8.30837950e-01] [6.69162050e-01 6.69162050e-01 0.00000000e+00] [3.30837950e-01 6.69162050e-01 0.00000000e+00] [6.69162050e-01 3.30837950e-01 1.08966881e-34] [3.30837950e-01 3.30837950e-01 4.47337722e-35]] cellpar = Cell([[10.494206082948816, 3.624136940520404e-32, -1.7738780639787795e-32], [1.5997298307675814e-32, 10.494206082948816, -2.4189971703980505e-19], [1.779441291320907e-32, -2.4189971703985113e-19, 10.494206082948816]]) forces = [[ 7.48557143e-10 -1.72468102e-31 1.72468102e-31] [-7.48557143e-10 1.72468102e-31 -1.72468102e-31] [ 5.17404307e-31 7.48557143e-10 -1.70823637e-29] [-2.58702153e-31 -7.48557143e-10 1.70823637e-29] [-8.62340511e-32 -1.69098956e-29 7.48557143e-10] [-1.26928467e-42 1.69098956e-29 -7.48557143e-10] [ 7.48557143e-10 -1.72468102e-31 1.07792564e-31] [-7.48557143e-10 3.44936205e-31 -3.23377692e-31] [ 3.44936205e-31 7.48557143e-10 -1.69072008e-29] [-1.14109556e-42 -7.48557143e-10 1.70823637e-29] [-4.31170256e-32 -1.68236616e-29 7.48557143e-10] [-8.62340511e-32 1.70823637e-29 -7.48557143e-10] [ 7.48557143e-10 -1.72468102e-31 8.62340511e-32] [-7.48557143e-10 5.17404307e-31 -2.58702153e-31] [ 6.89872409e-31 7.48557143e-10 -1.70257726e-29] [-1.14109556e-42 -7.48557143e-10 1.72871696e-29] [ 2.58702153e-31 -1.68236616e-29 7.48557143e-10] [-1.72468102e-31 1.67374275e-29 -7.48557143e-10] [ 7.48557143e-10 -8.62340511e-32 4.31170256e-31] [-7.48557143e-10 5.17404307e-31 -3.44936205e-31] [ 4.31170256e-31 7.48557143e-10 -1.69961297e-29] [-8.62340511e-32 -7.48557143e-10 1.73410659e-29] [ 1.72468102e-31 -1.68236616e-29 7.48557143e-10] [ 8.62340511e-32 1.69961297e-29 -7.48557143e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.24303031e-29 -3.17341308e-29 1.32423165e-29] [-3.24455617e-29 3.08717903e-29 -1.46382302e-29] [ 8.10168911e-29 -1.65569378e-29 -4.41518342e-29] [ 1.79366826e-29 -7.63171353e-30 7.17467306e-29] [-3.44936205e-29 -2.62151515e-29 -6.89872409e-31] [-4.32679352e-29 4.03790944e-29 -1.24177034e-29] [-2.89746412e-29 2.31969598e-29 4.25780628e-29] [-2.64954122e-29 6.89872409e-30 6.26813759e-30] [ 1.18369717e-10 1.18369717e-10 1.18369717e-10] [-1.18369717e-10 -1.18369717e-10 1.18369717e-10] [-1.18369717e-10 1.18369717e-10 -1.18369717e-10] [ 1.18369717e-10 -1.18369717e-10 -1.18369717e-10] [ 1.18369717e-10 1.18369717e-10 -1.18369717e-10] [-1.18369717e-10 -1.18369717e-10 -1.18369717e-10] [ 1.18369717e-10 -1.18369717e-10 1.18369717e-10] [-1.18369717e-10 1.18369717e-10 1.18369717e-10] [ 1.18369717e-10 1.18369717e-10 1.18369717e-10] [-1.18369717e-10 -1.18369717e-10 1.18369717e-10] [-1.18369717e-10 1.18369717e-10 -1.18369717e-10] [ 1.18369717e-10 -1.18369717e-10 -1.18369717e-10] [ 1.18369717e-10 1.18369717e-10 -1.18369717e-10] [-1.18369717e-10 -1.18369717e-10 -1.18369717e-10] [ 1.18369717e-10 -1.18369717e-10 1.18369717e-10] [-1.18369717e-10 1.18369717e-10 1.18369717e-10] [ 1.18369717e-10 1.18369717e-10 1.18369717e-10] [-1.18369717e-10 -1.18369717e-10 1.18369717e-10] [-1.18369717e-10 1.18369717e-10 -1.18369717e-10] [ 1.18369717e-10 -1.18369717e-10 -1.18369717e-10] [ 1.18369717e-10 1.18369717e-10 -1.18369717e-10] [-1.18369717e-10 -1.18369717e-10 -1.18369717e-10] [ 1.18369717e-10 -1.18369717e-10 1.18369717e-10] [-1.18369717e-10 1.18369717e-10 1.18369717e-10] [ 1.18369717e-10 1.18369717e-10 1.18369717e-10] [-1.18369717e-10 -1.18369717e-10 1.18369717e-10] [-1.18369717e-10 1.18369717e-10 -1.18369717e-10] [ 1.18369717e-10 -1.18369717e-10 -1.18369717e-10] [ 1.18369717e-10 1.18369717e-10 -1.18369717e-10] [-1.18369717e-10 -1.18369717e-10 -1.18369717e-10] [ 1.18369717e-10 -1.18369717e-10 1.18369717e-10] [-1.18369717e-10 1.18369717e-10 1.18369717e-10] [-4.31170256e-32 2.77314078e-10 2.77314078e-10] [-1.07792564e-31 -2.77314078e-10 2.77314078e-10] [-4.31170256e-32 2.77314078e-10 -2.77314078e-10] [ 6.46755384e-32 -2.77314078e-10 -2.77314078e-10] [ 2.77314078e-10 -6.47854199e-30 2.77314078e-10] [ 2.77314078e-10 6.13495320e-30 -2.77314078e-10] [-2.77314078e-10 -6.02581322e-30 2.77314078e-10] [-2.77314078e-10 6.45698348e-30 -2.77314078e-10] [ 2.77314078e-10 2.77314078e-10 -6.47854199e-30] [-2.77314078e-10 2.77314078e-10 -6.56477604e-30] [ 2.77314078e-10 -2.77314078e-10 6.69412712e-30] [-2.77314078e-10 -2.77314078e-10 6.39769757e-30] [-1.72468102e-31 2.77314078e-10 2.77314078e-10] [ 2.15585128e-32 -2.77314078e-10 2.77314078e-10] [ 4.31170256e-32 2.77314078e-10 -2.77314078e-10] [-1.07792564e-31 -2.77314078e-10 -2.77314078e-10] [ 2.77314078e-10 -6.54321753e-30 2.77314078e-10] [ 2.77314078e-10 6.21983984e-30 -2.77314078e-10] [-2.77314078e-10 -6.24139835e-30 2.77314078e-10] [-2.77314078e-10 6.30607389e-30 -2.77314078e-10] [ 2.77314078e-10 2.77314078e-10 -6.56477604e-30] [-2.77314078e-10 2.77314078e-10 -6.56477604e-30] [ 2.77314078e-10 -2.77314078e-10 6.56477604e-30] [-2.77314078e-10 -2.77314078e-10 6.30607389e-30] [ 8.92961045e-43 2.77314078e-10 2.77314078e-10] [-1.91331801e-31 -2.77314078e-10 2.77314078e-10] [-2.15585128e-32 2.77314078e-10 -2.77314078e-10] [ 8.52234959e-32 -2.77314078e-10 -2.77314078e-10] [ 2.77314078e-10 -6.57016567e-30 2.77314078e-10] [ 2.77314078e-10 6.21983984e-30 -2.77314078e-10] [-2.77314078e-10 -6.25756724e-30 2.77314078e-10] [-2.77314078e-10 6.30674759e-30 -2.77314078e-10] [ 2.77314078e-10 2.77314078e-10 -6.47854199e-30] [-2.77314078e-10 2.77314078e-10 -6.65101010e-30] [ 2.77314078e-10 -2.77314078e-10 6.65101010e-30] [-2.77314078e-10 -2.77314078e-10 6.30607389e-30] [-8.62340511e-32 2.77314078e-10 2.77314078e-10] [ 4.55802541e-33 -2.77314078e-10 2.77314078e-10] [ 6.46755384e-32 2.77314078e-10 -2.77314078e-10] [ 1.05097750e-31 -2.77314078e-10 -2.77314078e-10] [ 2.77314078e-10 -6.50010051e-30 2.77314078e-10] [ 2.77314078e-10 6.13360579e-30 -2.77314078e-10] [-2.77314078e-10 -6.11204728e-30 2.77314078e-10] [-2.77314078e-10 6.47854199e-30 -2.77314078e-10] [ 2.77314078e-10 2.77314078e-10 -6.56477604e-30] [-2.77314078e-10 2.77314078e-10 -6.56477604e-30] [ 2.77314078e-10 -2.77314078e-10 6.58633456e-30] [-2.77314078e-10 -2.77314078e-10 6.28451538e-30]] stress = [ 1.64659821e-11 1.64659821e-11 1.64659821e-11 -7.00331273e-30 1.24981242e-33 -5.37495645e-52] energy per atom = -12.44405389640753 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0