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 17:00:21 -1372.560009 12.2647 BFGS: 1 17:00:23 -1384.827242 11.6129 BFGS: 2 17:00:24 -1389.818439 11.3853 BFGS: 3 17:00:25 -1391.766728 11.1587 BFGS: 4 17:00:26 -1393.512588 10.9595 BFGS: 5 17:00:27 -1395.163169 10.7481 BFGS: 6 17:00:28 -1396.768431 10.5391 BFGS: 7 17:00:28 -1398.337548 10.3305 BFGS: 8 17:00:29 -1399.873981 10.1230 BFGS: 9 17:00:29 -1401.378881 9.9168 BFGS: 10 17:00:30 -1402.852800 9.7121 BFGS: 11 17:00:31 -1404.296067 9.5090 BFGS: 12 17:00:31 -1405.708949 9.3074 BFGS: 13 17:00:32 -1407.091756 9.1113 BFGS: 14 17:00:32 -1408.445236 8.9128 BFGS: 15 17:00:33 -1409.768995 8.7161 BFGS: 16 17:00:33 -1411.063327 8.5209 BFGS: 17 17:00:34 -1412.328962 8.3312 BFGS: 18 17:00:34 -1413.565494 8.1392 BFGS: 19 17:00:35 -1414.773568 7.9489 BFGS: 20 17:00:35 -1415.953195 7.7601 BFGS: 21 17:00:35 -1417.104598 7.5729 BFGS: 22 17:00:36 -1418.228009 7.3872 BFGS: 23 17:00:37 -1419.323659 7.2031 BFGS: 24 17:00:37 -1420.391780 7.0205 BFGS: 25 17:00:38 -1421.432599 6.8395 BFGS: 26 17:00:39 -1422.446345 6.6599 BFGS: 27 17:00:39 -1423.433241 6.4818 BFGS: 28 17:00:40 -1424.393531 6.3090 BFGS: 29 17:00:42 -1425.327949 6.1339 BFGS: 30 17:00:42 -1426.236196 5.9603 BFGS: 31 17:00:43 -1427.118478 5.7880 BFGS: 32 17:00:44 -1427.975013 5.6173 BFGS: 33 17:00:44 -1428.806013 5.4480 BFGS: 34 17:00:45 -1429.611695 5.2801 BFGS: 35 17:00:46 -1430.392269 5.1136 BFGS: 36 17:00:46 -1431.148489 4.9560 BFGS: 37 17:00:47 -1431.880586 4.7925 BFGS: 38 17:00:48 -1432.588241 4.6301 BFGS: 39 17:00:48 -1433.271630 4.4692 BFGS: 40 17:00:49 -1433.931279 4.3133 BFGS: 41 17:00:50 -1434.567420 4.1551 BFGS: 42 17:00:51 -1435.179798 3.9981 BFGS: 43 17:00:52 -1435.768690 3.8425 BFGS: 44 17:00:52 -1436.334311 3.6883 BFGS: 45 17:00:53 -1436.876859 3.5353 BFGS: 46 17:00:54 -1437.396531 3.3836 BFGS: 47 17:00:55 -1437.893522 3.2332 BFGS: 48 17:00:56 -1438.368025 3.0842 BFGS: 49 17:00:57 -1438.820505 2.9382 BFGS: 50 17:00:58 -1439.250879 2.7917 BFGS: 51 17:00:58 -1439.659346 2.6464 BFGS: 52 17:00:59 -1440.046085 2.5023 BFGS: 53 17:00:59 -1440.411280 2.3595 BFGS: 54 17:01:01 -1440.755115 2.2179 BFGS: 55 17:01:01 -1441.077774 2.0775 BFGS: 56 17:01:02 -1441.379437 1.9384 BFGS: 57 17:01:02 -1441.660286 1.8004 BFGS: 58 17:01:03 -1441.920500 1.6636 BFGS: 59 17:01:05 -1442.160258 1.5280 BFGS: 60 17:01:06 -1442.379735 1.3936 BFGS: 61 17:01:07 -1442.579154 1.2641 BFGS: 62 17:01:07 -1442.759131 1.1319 BFGS: 63 17:01:08 -1442.919361 1.0010 BFGS: 64 17:01:08 -1443.060007 0.8712 BFGS: 65 17:01:09 -1443.181237 0.7425 BFGS: 66 17:01:09 -1443.283218 0.6149 BFGS: 67 17:01:10 -1443.366119 0.4885 BFGS: 68 17:01:11 -1443.430106 0.3632 BFGS: 69 17:01:11 -1443.475344 0.2390 BFGS: 70 17:01:12 -1443.501997 0.1158 BFGS: 71 17:01:13 -1443.510251 0.0010 BFGS: 72 17:01:14 -1443.510252 0.0004 BFGS: 73 17:01:15 -1443.510252 0.0003 BFGS: 74 17:01:16 -1443.510252 0.0000 BFGS: 75 17:01:17 -1443.510252 0.0000 BFGS: 76 17:01:18 -1443.510252 0.0000 BFGS: 77 17:01:20 -1443.510252 0.0000 BFGS: 78 17:01:21 -1443.510252 0.0000 BFGS: 79 17:01:22 -1443.510252 0.0000 BFGS: 80 17:01:23 -1443.510252 0.0000 Minimization converged after 80 steps. Maximum force component: 2.1620285999021948e-09 eV/Angstrom Maximum stress component: 1.8025886575446318e-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 7.37795547e-36 1.74062347e-35] [2.72096913e-01 1.96696401e-37 0.00000000e+00] [1.00000000e+00 7.27903087e-01 0.00000000e+00] [1.00000000e+00 2.72096913e-01 0.00000000e+00] [1.00000000e+00 0.00000000e+00 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 2.29403960e-35 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 2.29403960e-36] [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 2.89548505e-65 0.00000000e+00] [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 2.29403960e-36 1.69162050e-01] [1.69162050e-01 9.17615839e-36 8.30837950e-01] [8.30837950e-01 6.88211879e-36 1.69162050e-01] [8.30837950e-01 3.67046336e-35 8.30837950e-01] [1.69162050e-01 1.69162050e-01 2.29403960e-36] [8.30837950e-01 1.69162050e-01 0.00000000e+00] [1.69162050e-01 8.30837950e-01 3.67046336e-35] [8.30837950e-01 8.30837950e-01 9.17615839e-36] [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 2.29403960e-35 3.30837950e-01] [3.30837950e-01 0.00000000e+00 6.69162050e-01] [3.30837950e-01 1.83523168e-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 1.83523168e-35] [3.30837950e-01 6.69162050e-01 0.00000000e+00] [6.69162050e-01 3.30837950e-01 0.00000000e+00] [3.30837950e-01 3.30837950e-01 0.00000000e+00]] cellpar = Cell([[10.494206082933385, -2.2622854237625525e-32, -9.081084370803248e-33], [-3.646744199131305e-32, 10.494206082933385, -7.583814267012122e-19], [8.99436101171544e-33, -7.583814267012274e-19, 10.494206082933385]]) forces = [[-9.51542764e-10 -6.89872409e-31 -1.72468102e-31] [ 9.51542764e-10 1.72468102e-31 -8.23410574e-43] [-6.89872409e-31 -9.51542764e-10 6.80749635e-29] [-3.30661798e-42 9.51542764e-10 -6.85923678e-29] [-5.17404307e-31 6.80749635e-29 -9.51542764e-10] [ 8.15547081e-43 -6.87648359e-29 9.51542764e-10] [-9.51542764e-10 -3.44936205e-31 -3.44936205e-31] [ 9.51542764e-10 1.72468102e-31 -8.23410574e-43] [-3.44936205e-31 -9.51542764e-10 6.84198997e-29] [-3.30661798e-42 9.51542764e-10 -6.87648359e-29] [-3.44936205e-31 6.84198997e-29 -9.51542764e-10] [ 8.15547081e-43 -6.87648359e-29 9.51542764e-10] [-9.51542764e-10 -3.44936205e-31 -1.72468102e-31] [ 9.51542764e-10 1.72468102e-31 -8.23410574e-43] [-3.44936205e-31 -9.51542764e-10 6.80749635e-29] [-3.30661798e-42 9.51542764e-10 -6.87648359e-29] [-2.58702153e-31 6.82474316e-29 -9.51542764e-10] [ 8.62340511e-32 -6.87648359e-29 9.51542764e-10] [-9.51542764e-10 -6.89872409e-31 -5.17404307e-31] [ 9.51542764e-10 -2.05128555e-42 -8.23410562e-43] [-2.58702153e-31 -9.51542764e-10 6.84198997e-29] [ 8.62340511e-32 9.51542764e-10 -6.85923678e-29] [-5.17404307e-31 6.87648359e-29 -9.51542764e-10] [ 8.15547081e-43 -6.87648359e-29 9.51542764e-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] [-2.06961723e-30 2.34556619e-29 2.49216408e-29] [ 1.06930223e-29 -3.23377692e-29 -8.98558813e-29] [-8.79587322e-30 2.13860447e-29 3.17341308e-29] [ 4.13923446e-30 -2.46629386e-29 -4.82910686e-30] [-2.55252791e-29 1.79366826e-29 9.38226476e-29] [ 9.65821373e-30 -4.74287281e-30 -8.89935408e-29] [-1.37974482e-30 7.15742625e-30 -5.05331540e-29] [-8.79587322e-30 2.75948964e-30 -2.00062999e-29] [ 2.16202860e-09 2.16202860e-09 2.16202860e-09] [-2.16202860e-09 -2.16202860e-09 2.16202860e-09] [-2.16202860e-09 2.16202860e-09 -2.16202860e-09] [ 2.16202860e-09 -2.16202860e-09 -2.16202860e-09] [ 2.16202860e-09 2.16202860e-09 -2.16202860e-09] [-2.16202860e-09 -2.16202860e-09 -2.16202860e-09] [ 2.16202860e-09 -2.16202860e-09 2.16202860e-09] [-2.16202860e-09 2.16202860e-09 2.16202860e-09] [ 2.16202860e-09 2.16202860e-09 2.16202860e-09] [-2.16202860e-09 -2.16202860e-09 2.16202860e-09] [-2.16202860e-09 2.16202860e-09 -2.16202860e-09] [ 2.16202860e-09 -2.16202860e-09 -2.16202860e-09] [ 2.16202860e-09 2.16202860e-09 -2.16202860e-09] [-2.16202860e-09 -2.16202860e-09 -2.16202860e-09] [ 2.16202860e-09 -2.16202860e-09 2.16202860e-09] [-2.16202860e-09 2.16202860e-09 2.16202860e-09] [ 2.16202860e-09 2.16202860e-09 2.16202860e-09] [-2.16202860e-09 -2.16202860e-09 2.16202860e-09] [-2.16202860e-09 2.16202860e-09 -2.16202860e-09] [ 2.16202860e-09 -2.16202860e-09 -2.16202860e-09] [ 2.16202860e-09 2.16202860e-09 -2.16202860e-09] [-2.16202860e-09 -2.16202860e-09 -2.16202860e-09] [ 2.16202860e-09 -2.16202860e-09 2.16202860e-09] [-2.16202860e-09 2.16202860e-09 2.16202860e-09] [ 2.16202860e-09 2.16202860e-09 2.16202860e-09] [-2.16202860e-09 -2.16202860e-09 2.16202860e-09] [-2.16202860e-09 2.16202860e-09 -2.16202860e-09] [ 2.16202860e-09 -2.16202860e-09 -2.16202860e-09] [ 2.16202860e-09 2.16202860e-09 -2.16202860e-09] [-2.16202860e-09 -2.16202860e-09 -2.16202860e-09] [ 2.16202860e-09 -2.16202860e-09 2.16202860e-09] [-2.16202860e-09 2.16202860e-09 2.16202860e-09] [ 4.31170256e-32 9.97384476e-10 9.97384476e-10] [ 4.32075530e-42 -9.97384476e-10 9.97384476e-10] [-4.31170256e-32 9.97384476e-10 -9.97384476e-10] [ 2.61108123e-42 -9.97384476e-10 -9.97384476e-10] [ 9.97384476e-10 -7.20776642e-29 9.97384476e-10] [ 9.97384476e-10 7.20776642e-29 -9.97384476e-10] [-9.97384476e-10 -7.20776642e-29 9.97384476e-10] [-9.97384476e-10 7.20776642e-29 -9.97384476e-10] [ 9.97384476e-10 9.97384476e-10 -7.20776642e-29] [-9.97384476e-10 9.97384476e-10 -7.20776642e-29] [ 9.97384476e-10 -9.97384476e-10 7.20776642e-29] [-9.97384476e-10 -9.97384476e-10 7.20776642e-29] [-2.61108123e-42 9.97384476e-10 9.97384476e-10] [ 4.32075530e-42 -9.97384476e-10 9.97384476e-10] [-4.32075530e-42 9.97384476e-10 -9.97384476e-10] [ 2.61108123e-42 -9.97384476e-10 -9.97384476e-10] [ 9.97384476e-10 -7.20776642e-29 9.97384476e-10] [ 9.97384476e-10 7.20776642e-29 -9.97384476e-10] [-9.97384476e-10 -7.20776642e-29 9.97384476e-10] [-9.97384476e-10 7.20776642e-29 -9.97384476e-10] [ 9.97384476e-10 9.97384476e-10 -7.20345472e-29] [-9.97384476e-10 9.97384476e-10 -7.20776642e-29] [ 9.97384476e-10 -9.97384476e-10 7.20345472e-29] [-9.97384476e-10 -9.97384476e-10 7.20776642e-29] [-2.61108123e-42 9.97384476e-10 9.97384476e-10] [ 4.32075530e-42 -9.97384476e-10 9.97384476e-10] [-4.32075530e-42 9.97384476e-10 -9.97384476e-10] [ 2.61108123e-42 -9.97384476e-10 -9.97384476e-10] [ 9.97384476e-10 -7.20776642e-29 9.97384476e-10] [ 9.97384476e-10 7.20776642e-29 -9.97384476e-10] [-9.97384476e-10 -7.20776642e-29 9.97384476e-10] [-9.97384476e-10 7.20776642e-29 -9.97384476e-10] [ 9.97384476e-10 9.97384476e-10 -7.20345472e-29] [-9.97384476e-10 9.97384476e-10 -7.20776642e-29] [ 9.97384476e-10 -9.97384476e-10 7.20345472e-29] [-9.97384476e-10 -9.97384476e-10 7.20776642e-29] [-2.61108123e-42 9.97384476e-10 9.97384476e-10] [ 4.32075530e-42 -9.97384476e-10 9.97384476e-10] [-4.32075530e-42 9.97384476e-10 -9.97384476e-10] [ 2.61108123e-42 -9.97384476e-10 -9.97384476e-10] [ 9.97384476e-10 -7.20345472e-29 9.97384476e-10] [ 9.97384476e-10 7.20776642e-29 -9.97384476e-10] [-9.97384476e-10 -7.21207812e-29 9.97384476e-10] [-9.97384476e-10 7.20776642e-29 -9.97384476e-10] [ 9.97384476e-10 9.97384476e-10 -7.20776642e-29] [-9.97384476e-10 9.97384476e-10 -7.20776642e-29] [ 9.97384476e-10 -9.97384476e-10 7.20776642e-29] [-9.97384476e-10 -9.97384476e-10 7.20776642e-29]] stress = [-1.80258866e-11 -1.80258866e-11 -1.80258866e-11 -3.83560738e-30 4.47694000e-33 1.10600192e-51] energy per atom = -12.444053896409141 =============================================== ==== 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 17:02:14 -1362.776410 8.8601 BFGS: 1 17:02:15 -1367.708614 8.8091 BFGS: 2 17:02:16 -1369.284736 8.7372 BFGS: 3 17:02:16 -1370.674791 8.6744 BFGS: 4 17:02:17 -1372.004447 8.6125 BFGS: 5 17:02:18 -1373.304533 8.5523 BFGS: 6 17:02:19 -1374.586412 8.4930 BFGS: 7 17:02:20 -1375.855246 8.4344 BFGS: 8 17:02:21 -1377.113992 8.3800 BFGS: 9 17:02:21 -1378.363964 8.3221 BFGS: 10 17:02:22 -1379.605533 8.2640 BFGS: 11 17:02:22 -1380.839122 8.2058 BFGS: 12 17:02:23 -1382.064855 8.1475 BFGS: 13 17:02:24 -1383.283286 8.0928 BFGS: 14 17:02:24 -1384.493796 8.0338 BFGS: 15 17:02:25 -1385.696269 7.9745 BFGS: 16 17:02:25 -1386.890555 7.9147 BFGS: 17 17:02:26 -1388.076485 7.8545 BFGS: 18 17:02:26 -1389.253888 7.7937 BFGS: 19 17:02:26 -1390.422591 7.7324 BFGS: 20 17:02:27 -1391.582425 7.6704 BFGS: 21 17:02:27 -1392.733224 7.6079 BFGS: 22 17:02:28 -1393.874922 7.5453 BFGS: 23 17:02:29 -1395.007273 7.4815 BFGS: 24 17:02:29 -1396.130127 7.4170 BFGS: 25 17:02:29 -1397.243339 7.3518 BFGS: 26 17:02:30 -1398.346769 7.2858 BFGS: 27 17:02:31 -1399.440279 7.2192 BFGS: 28 17:02:31 -1400.523737 7.1518 BFGS: 29 17:02:32 -1401.597011 7.0837 BFGS: 30 17:02:33 -1402.659972 7.0148 BFGS: 31 17:02:33 -1403.712493 6.9452 BFGS: 32 17:02:34 -1404.754448 6.8747 BFGS: 33 17:02:34 -1405.785711 6.8035 BFGS: 34 17:02:35 -1406.806267 6.7335 BFGS: 35 17:02:36 -1407.816066 6.6609 BFGS: 36 17:02:37 -1408.814764 6.5872 BFGS: 37 17:02:38 -1409.803019 6.5181 BFGS: 38 17:02:39 -1410.779927 6.4428 BFGS: 39 17:02:40 -1411.745482 6.3668 BFGS: 40 17:02:41 -1412.699495 6.2899 BFGS: 41 17:02:41 -1413.641913 6.2167 BFGS: 42 17:02:42 -1414.573046 6.1381 BFGS: 43 17:02:43 -1415.492405 6.0587 BFGS: 44 17:02:44 -1416.399712 5.9785 BFGS: 45 17:02:44 -1417.294797 5.8974 BFGS: 46 17:02:45 -1418.177535 5.8154 BFGS: 47 17:02:45 -1419.047792 5.7325 BFGS: 48 17:02:46 -1419.905441 5.6488 BFGS: 49 17:02:47 -1420.750351 5.5641 BFGS: 50 17:02:47 -1421.582389 5.4785 BFGS: 51 17:02:48 -1422.401422 5.3921 BFGS: 52 17:02:49 -1423.207314 5.3046 BFGS: 53 17:02:50 -1423.999929 5.2163 BFGS: 54 17:02:51 -1424.779129 5.1270 BFGS: 55 17:02:52 -1425.544774 5.0368 BFGS: 56 17:02:52 -1426.296723 4.9457 BFGS: 57 17:02:53 -1427.034837 4.8536 BFGS: 58 17:02:54 -1427.758970 4.7605 BFGS: 59 17:02:55 -1428.468980 4.6664 BFGS: 60 17:02:55 -1429.164720 4.5714 BFGS: 61 17:02:56 -1429.846045 4.4754 BFGS: 62 17:02:56 -1430.512806 4.3784 BFGS: 63 17:02:57 -1431.164855 4.2804 BFGS: 64 17:02:58 -1431.802041 4.1813 BFGS: 65 17:02:59 -1432.424213 4.0813 BFGS: 66 17:03:00 -1433.031219 3.9802 BFGS: 67 17:03:00 -1433.623141 3.8801 BFGS: 68 17:03:01 -1434.199631 3.7768 BFGS: 69 17:03:01 -1434.760513 3.6728 BFGS: 70 17:03:02 -1435.305593 3.5674 BFGS: 71 17:03:02 -1435.834734 3.4612 BFGS: 72 17:03:03 -1436.347755 3.3537 BFGS: 73 17:03:04 -1436.844517 3.2454 BFGS: 74 17:03:05 -1437.324836 3.1356 BFGS: 75 17:03:05 -1437.788599 3.0271 BFGS: 76 17:03:05 -1438.235842 2.9151 BFGS: 77 17:03:06 -1438.666732 2.8064 BFGS: 78 17:03:06 -1439.080489 2.6917 BFGS: 79 17:03:06 -1439.477041 2.5772 BFGS: 80 17:03:07 -1439.856136 2.4602 BFGS: 81 17:03:07 -1440.217652 2.3436 BFGS: 82 17:03:08 -1440.561366 2.2241 BFGS: 83 17:03:08 -1440.887152 2.1052 BFGS: 84 17:03:09 -1441.194788 1.9833 BFGS: 85 17:03:09 -1441.484140 1.8621 BFGS: 86 17:03:09 -1441.754988 1.7378 BFGS: 87 17:03:10 -1442.007189 1.6142 BFGS: 88 17:03:10 -1442.240530 1.4874 BFGS: 89 17:03:11 -1442.454852 1.3613 BFGS: 90 17:03:11 -1442.649951 1.2321 BFGS: 91 17:03:12 -1442.825655 1.1035 BFGS: 92 17:03:13 -1442.981766 0.9719 BFGS: 93 17:03:13 -1443.118103 0.8406 BFGS: 94 17:03:14 -1443.234469 0.7065 BFGS: 95 17:03:14 -1443.330675 0.5726 BFGS: 96 17:03:15 -1443.406527 0.4359 BFGS: 97 17:03:15 -1443.461826 0.2995 BFGS: 98 17:03:16 -1443.496371 0.1599 BFGS: 99 17:03:17 -1443.509890 0.0355 BFGS: 100 17:03:17 -1443.510138 0.0317 BFGS: 101 17:03:18 -1443.510251 0.0016 BFGS: 102 17:03:19 -1443.510252 0.0005 BFGS: 103 17:03:19 -1443.510252 0.0004 BFGS: 104 17:03:20 -1443.510252 0.0001 BFGS: 105 17:03:20 -1443.510252 0.0000 BFGS: 106 17:03:21 -1443.510252 0.0000 BFGS: 107 17:03:22 -1443.510252 0.0000 BFGS: 108 17:03:22 -1443.510252 0.0000 Minimization converged after 108 steps. Maximum force component: 7.485572252858941e-10 eV/Angstrom Maximum stress component: 1.647278526843928e-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 2.77570239e-35 6.06602712e-37] [1.00000000e+00 7.27903087e-01 0.00000000e+00] [1.00000000e+00 2.72096913e-01 0.00000000e+00] [1.00000000e+00 8.07501939e-34 7.27903087e-01] [1.00000000e+00 7.34092671e-35 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 2.93637069e-34 5.00000000e-01] [7.72096913e-01 2.20227801e-34 5.00000000e-01] [5.00000000e-01 7.27903087e-01 5.00000000e-01] [5.00000000e-01 2.72096913e-01 5.00000000e-01] [5.00000000e-01 2.93637069e-34 2.27903087e-01] [5.00000000e-01 3.67046336e-34 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 7.34092671e-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 7.52826112e-64] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.93637069e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.46818534e-34] [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 5.50569504e-35 1.69162050e-01] [1.69162050e-01 0.00000000e+00 8.30837950e-01] [8.30837950e-01 5.50569504e-35 1.69162050e-01] [8.30837950e-01 3.67046336e-34 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 1.32136681e-33 6.69162050e-01] [6.69162050e-01 3.67046336e-35 3.30837950e-01] [3.30837950e-01 8.07501939e-34 6.69162050e-01] [3.30837950e-01 1.46818534e-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 3.67046336e-34] [3.30837950e-01 6.69162050e-01 2.93637069e-34] [6.69162050e-01 3.30837950e-01 0.00000000e+00] [3.30837950e-01 3.30837950e-01 0.00000000e+00]] cellpar = Cell([[10.494206082948818, -1.1276194851037826e-31, -5.765123285570712e-32], [-9.281443774929071e-32, 10.494206082948818, -7.834023129944482e-18], [6.429535051750663e-32, -7.834023129944675e-18, 10.494206082948818]]) forces = [[ 7.48557225e-10 2.91039923e-31 -1.40130333e-31] [-7.48557225e-10 -1.29351077e-31 -1.72468102e-31] [-6.73703525e-31 7.48557225e-10 -5.58637564e-28] [ 6.62050254e-42 -7.48557225e-10 5.58373809e-28] [ 4.58622108e-42 -5.59198423e-28 7.48557225e-10] [-4.31170256e-31 5.58783421e-28 -7.48557225e-10] [ 7.48557225e-10 -8.04336901e-42 8.62340511e-32] [-7.48557225e-10 8.04336901e-42 -8.62340511e-32] [-2.58702153e-31 7.48557225e-10 -5.58804980e-28] [-8.62340511e-32 -7.48557225e-10 5.58460043e-28] [ 4.31170256e-31 -5.59322384e-28 7.48557225e-10] [-4.31170256e-31 5.58632512e-28 -7.48557225e-10] [ 7.48557225e-10 3.23377692e-31 -2.58702153e-31] [-7.48557225e-10 -4.31170256e-32 -8.62340511e-32] [-5.38962820e-31 7.48557225e-10 -5.58804980e-28] [ 6.62050254e-42 -7.48557225e-10 5.58632512e-28] [ 2.58702153e-31 -5.59236150e-28 7.48557225e-10] [-2.58702153e-31 5.58697187e-28 -7.48557225e-10] [ 7.48557225e-10 -8.04336891e-42 -4.31170256e-32] [-7.48557225e-10 8.04336898e-42 -4.31170256e-32] [-5.17404307e-31 7.48557225e-10 -5.58605563e-28] [-1.72468102e-31 -7.48557225e-10 5.58524719e-28] [ 3.44936205e-31 -5.59149916e-28 7.48557225e-10] [-4.31170256e-31 5.58804980e-28 -7.48557225e-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] [ 1.03480861e-30 1.13828948e-29 2.70774921e-29] [ 1.53065441e-30 6.03638358e-31 -6.98495814e-30] [ 1.12104266e-30 1.19002991e-29 -9.65821373e-30] [-2.06961723e-30 5.30339415e-30 -2.12135766e-29] [ 3.10442584e-30 1.24177034e-29 3.44936205e-30] [-3.23377692e-30 -9.74444778e-30 -2.25933214e-29] [-1.72468102e-30 -3.79429825e-30 3.88053230e-30] [ 4.74287281e-31 1.01756180e-29 1.87343476e-29] [ 1.18464979e-10 1.18464979e-10 1.18464979e-10] [-1.18464979e-10 -1.18464979e-10 1.18464979e-10] [-1.18464979e-10 1.18464979e-10 -1.18464979e-10] [ 1.18464979e-10 -1.18464979e-10 -1.18464979e-10] [ 1.18464979e-10 1.18464979e-10 -1.18464979e-10] [-1.18464979e-10 -1.18464979e-10 -1.18464979e-10] [ 1.18464979e-10 -1.18464979e-10 1.18464979e-10] [-1.18464979e-10 1.18464979e-10 1.18464979e-10] [ 1.18464979e-10 1.18464979e-10 1.18464979e-10] [-1.18464979e-10 -1.18464979e-10 1.18464979e-10] [-1.18464979e-10 1.18464979e-10 -1.18464979e-10] [ 1.18464979e-10 -1.18464979e-10 -1.18464979e-10] [ 1.18464979e-10 1.18464979e-10 -1.18464979e-10] [-1.18464979e-10 -1.18464979e-10 -1.18464979e-10] [ 1.18464979e-10 -1.18464979e-10 1.18464979e-10] [-1.18464979e-10 1.18464979e-10 1.18464979e-10] [ 1.18464979e-10 1.18464979e-10 1.18464979e-10] [-1.18464979e-10 -1.18464979e-10 1.18464979e-10] [-1.18464979e-10 1.18464979e-10 -1.18464979e-10] [ 1.18464979e-10 -1.18464979e-10 -1.18464979e-10] [ 1.18464979e-10 1.18464979e-10 -1.18464979e-10] [-1.18464979e-10 -1.18464979e-10 -1.18464979e-10] [ 1.18464979e-10 -1.18464979e-10 1.18464979e-10] [-1.18464979e-10 1.18464979e-10 1.18464979e-10] [ 1.18464979e-10 1.18464979e-10 1.18464979e-10] [-1.18464979e-10 -1.18464979e-10 1.18464979e-10] [-1.18464979e-10 1.18464979e-10 -1.18464979e-10] [ 1.18464979e-10 -1.18464979e-10 -1.18464979e-10] [ 1.18464979e-10 1.18464979e-10 -1.18464979e-10] [-1.18464979e-10 -1.18464979e-10 -1.18464979e-10] [ 1.18464979e-10 -1.18464979e-10 1.18464979e-10] [-1.18464979e-10 1.18464979e-10 1.18464979e-10] [-2.58702153e-31 2.77324168e-10 2.77324168e-10] [-1.50909590e-31 -2.77324168e-10 2.77324168e-10] [-3.44936205e-31 2.77324168e-10 -2.77324168e-10] [-1.07792564e-31 -2.77324168e-10 -2.77324168e-10] [ 2.77324168e-10 -2.06981972e-28 2.77324168e-10] [ 2.77324168e-10 2.06809504e-28 -2.77324168e-10] [-2.77324168e-10 -2.06917296e-28 2.77324168e-10] [-2.77324168e-10 2.06981972e-28 -2.77324168e-10] [ 2.77324168e-10 2.77324168e-10 -2.07006225e-28] [-2.77324168e-10 2.77324168e-10 -2.07068206e-28] [ 2.77324168e-10 -2.77324168e-10 2.06863400e-28] [-2.77324168e-10 -2.77324168e-10 2.06981972e-28] [-8.62340511e-32 2.77324168e-10 2.77324168e-10] [ 4.31170256e-32 -2.77324168e-10 2.77324168e-10] [-8.62340512e-32 2.77324168e-10 -2.77324168e-10] [-1.72468102e-31 -2.77324168e-10 -2.77324168e-10] [ 2.77324168e-10 -2.07068206e-28 2.77324168e-10] [ 2.77324168e-10 2.06938855e-28 -2.77324168e-10] [-2.77324168e-10 -2.07154440e-28 2.77324168e-10] [-2.77324168e-10 2.07025089e-28 -2.77324168e-10] [ 2.77324168e-10 2.77324168e-10 -2.07068206e-28] [-2.77324168e-10 2.77324168e-10 -2.07111323e-28] [ 2.77324168e-10 -2.77324168e-10 2.06895738e-28] [-2.77324168e-10 -2.77324168e-10 2.07025089e-28] [-1.07792564e-31 2.77324168e-10 2.77324168e-10] [-9.70133075e-32 -2.77324168e-10 2.77324168e-10] [-2.15585128e-31 2.77324168e-10 -2.77324168e-10] [-4.31170256e-32 -2.77324168e-10 -2.77324168e-10] [ 2.77324168e-10 -2.07089764e-28 2.77324168e-10] [ 2.77324168e-10 2.06981972e-28 -2.77324168e-10] [-2.77324168e-10 -2.07030478e-28 2.77324168e-10] [-2.77324168e-10 2.06981972e-28 -2.77324168e-10] [ 2.77324168e-10 2.77324168e-10 -2.07111323e-28] [-2.77324168e-10 2.77324168e-10 -2.07025089e-28] [ 2.77324168e-10 -2.77324168e-10 2.06981972e-28] [-2.77324168e-10 -2.77324168e-10 2.07111323e-28] [-8.62340511e-32 2.77324168e-10 2.77324168e-10] [ 4.15184731e-42 -2.77324168e-10 2.77324168e-10] [-2.58702153e-31 2.77324168e-10 -2.77324168e-10] [-9.70133075e-32 -2.77324168e-10 -2.77324168e-10] [ 2.77324168e-10 -2.06981972e-28 2.77324168e-10] [ 2.77324168e-10 2.06852621e-28 -2.77324168e-10] [-2.77324168e-10 -2.07197557e-28 2.77324168e-10] [-2.77324168e-10 2.07025089e-28 -2.77324168e-10] [ 2.77324168e-10 2.77324168e-10 -2.07068206e-28] [-2.77324168e-10 2.77324168e-10 -2.07068206e-28] [ 2.77324168e-10 -2.77324168e-10 2.06960413e-28] [-2.77324168e-10 -2.77324168e-10 2.06981972e-28]] stress = [ 1.64727853e-11 1.64727853e-11 1.64727853e-11 2.23636759e-28 -1.49231333e-34 -2.68123984e-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