element(s): ['La', 'O'] AFLOW prototype label: A2B3_cI80_206_ad_e Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5339', '0.77949159', '0.10160751', '0.13973438', '0.62850126'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['La', 'La', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.77949159 0. 0.25 ] [0.10160751 0.13973438 0.62850126]] spacegroup = 206 cell = [[11.5339, 0, 0], [0, 11.5339, 0], [0, 0, 11.5339]] ========================================= Step Time Energy fmax BFGS: 0 16:08:16 -1021.532798 46.727266 BFGS: 1 16:08:17 -1034.889277 45.441449 BFGS: 2 16:08:18 -1043.636126 44.597720 BFGS: 3 16:08:19 -1052.026031 43.767238 BFGS: 4 16:08:21 -1061.054813 42.903403 BFGS: 5 16:08:22 -1070.610792 42.004917 BFGS: 6 16:08:23 -1080.456872 41.084301 BFGS: 7 16:08:24 -1090.350944 40.156402 BFGS: 8 16:08:25 -1100.259899 39.222019 BFGS: 9 16:08:26 -1110.175503 38.282835 BFGS: 10 16:08:28 -1120.081219 37.338439 BFGS: 11 16:08:29 -1129.976959 36.405396 BFGS: 12 16:08:30 -1139.840506 35.453505 BFGS: 13 16:08:31 -1149.677123 34.500390 BFGS: 14 16:08:32 -1159.459206 33.543479 BFGS: 15 16:08:33 -1169.196968 32.587752 BFGS: 16 16:08:35 -1178.855790 31.628665 BFGS: 17 16:08:36 -1188.455021 30.681941 BFGS: 18 16:08:37 -1197.951569 29.723711 BFGS: 19 16:08:38 -1207.367004 28.771451 BFGS: 20 16:08:39 -1216.660099 27.826400 BFGS: 21 16:08:40 -1225.849351 26.879722 BFGS: 22 16:08:42 -1234.898546 25.932766 BFGS: 23 16:08:43 -1243.819622 24.990514 BFGS: 24 16:08:44 -1252.582795 24.055866 BFGS: 25 16:08:45 -1261.188545 23.129744 BFGS: 26 16:08:46 -1269.618899 22.209538 BFGS: 27 16:08:47 -1277.870664 21.298528 BFGS: 28 16:08:49 -1285.929909 20.395493 BFGS: 29 16:08:50 -1293.790626 19.502592 BFGS: 30 16:08:51 -1301.442011 18.619462 BFGS: 31 16:08:52 -1308.877112 17.747514 BFGS: 32 16:08:54 -1316.087226 16.886874 BFGS: 33 16:08:55 -1323.065525 16.038496 BFGS: 34 16:08:56 -1329.804851 15.202736 BFGS: 35 16:08:57 -1336.299077 14.380286 BFGS: 36 16:08:58 -1342.542656 13.575666 BFGS: 37 16:09:00 -1348.533369 12.780984 BFGS: 38 16:09:01 -1354.263319 12.005226 BFGS: 39 16:09:02 -1359.728652 11.244647 BFGS: 40 16:09:03 -1364.927585 10.499462 BFGS: 41 16:09:05 -1369.857461 9.765814 BFGS: 42 16:09:06 -1374.513941 9.052446 BFGS: 43 16:09:07 -1378.896427 8.351319 BFGS: 44 16:09:08 -1383.002128 7.666868 BFGS: 45 16:09:09 -1386.831849 7.003384 BFGS: 46 16:09:10 -1390.385484 6.352850 BFGS: 47 16:09:11 -1393.663648 5.719462 BFGS: 48 16:09:13 -1396.667644 5.103276 BFGS: 49 16:09:14 -1399.399316 4.504378 BFGS: 50 16:09:15 -1401.861091 3.928483 BFGS: 51 16:09:16 -1404.057470 3.364126 BFGS: 52 16:09:18 -1405.990132 2.817185 BFGS: 53 16:09:19 -1407.663018 2.287571 BFGS: 54 16:09:20 -1409.080564 1.886810 BFGS: 55 16:09:21 -1410.247692 1.614768 BFGS: 56 16:09:22 -1411.169838 1.340309 BFGS: 57 16:09:24 -1411.852992 1.062753 BFGS: 58 16:09:25 -1412.303817 0.780169 BFGS: 59 16:09:26 -1412.530055 0.523732 BFGS: 60 16:09:27 -1412.565210 0.718088 BFGS: 61 16:09:28 -1412.570858 0.733995 BFGS: 62 16:09:29 -1412.578832 0.721356 BFGS: 63 16:09:30 -1412.580041 0.701782 BFGS: 64 16:09:32 -1412.581449 0.678613 BFGS: 65 16:09:33 -1412.584027 0.650137 BFGS: 66 16:09:34 -1412.590742 0.600203 BFGS: 67 16:09:35 -1412.606495 0.517840 BFGS: 68 16:09:36 -1412.642743 0.428061 BFGS: 69 16:09:37 -1412.707113 0.491896 BFGS: 70 16:09:38 -1412.781339 0.443590 BFGS: 71 16:09:39 -1412.851355 0.214761 BFGS: 72 16:09:41 -1412.865129 0.065553 BFGS: 73 16:09:42 -1412.867278 0.005833 BFGS: 74 16:09:43 -1412.867313 0.001272 BFGS: 75 16:09:44 -1412.867314 0.000508 BFGS: 76 16:09:45 -1412.867314 0.000111 BFGS: 77 16:09:46 -1412.867314 0.000008 BFGS: 78 16:09:47 -1412.867314 0.000000 BFGS: 79 16:09:48 -1412.867314 0.000000 BFGS: 80 16:09:50 -1412.867314 0.000000 Minimization converged after 80 steps. Maximum force component: 6.472210234337227e-09 eV/Angstrom Maximum stress component: 1.3697674270071167e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'La', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [7.22782431e-01 0.00000000e+00 2.50000000e-01] [7.77217569e-01 0.00000000e+00 7.50000000e-01] [2.77217569e-01 5.00000000e-01 2.50000000e-01] [2.22782431e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.22782431e-01 0.00000000e+00] [7.50000000e-01 7.77217569e-01 0.00000000e+00] [2.50000000e-01 2.77217569e-01 5.00000000e-01] [7.50000000e-01 2.22782431e-01 5.00000000e-01] [8.11184430e-34 2.50000000e-01 7.22782431e-01] [0.00000000e+00 7.50000000e-01 7.77217569e-01] [5.00000000e-01 2.50000000e-01 2.77217569e-01] [5.00000000e-01 7.50000000e-01 2.22782431e-01] [2.77217569e-01 1.92372364e-33 7.50000000e-01] [2.22782431e-01 1.92164166e-33 2.50000000e-01] [7.22782431e-01 5.00000000e-01 7.50000000e-01] [7.77217569e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.77217569e-01 4.36215737e-37] [2.50000000e-01 2.22782431e-01 2.04679271e-36] [7.50000000e-01 7.22782431e-01 5.00000000e-01] [2.50000000e-01 7.77217569e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.77217569e-01] [1.96631035e-33 2.50000000e-01 2.22782431e-01] [5.00000000e-01 7.50000000e-01 7.22782431e-01] [5.00000000e-01 2.50000000e-01 7.77217569e-01] [1.47161840e-01 1.18586925e-01 6.16425016e-01] [3.52838160e-01 8.81413075e-01 1.16425016e-01] [8.52838160e-01 6.18586925e-01 8.83574984e-01] [6.47161840e-01 3.81413075e-01 3.83574984e-01] [6.16425016e-01 1.47161840e-01 1.18586925e-01] [1.16425016e-01 3.52838160e-01 8.81413075e-01] [8.83574984e-01 8.52838160e-01 6.18586925e-01] [3.83574984e-01 6.47161840e-01 3.81413075e-01] [1.18586925e-01 6.16425016e-01 1.47161840e-01] [8.81413075e-01 1.16425016e-01 3.52838160e-01] [6.18586925e-01 8.83574984e-01 8.52838160e-01] [3.81413075e-01 3.83574984e-01 6.47161840e-01] [6.47161840e-01 6.18586925e-01 1.16425016e-01] [8.52838160e-01 3.81413075e-01 6.16425016e-01] [3.52838160e-01 1.18586925e-01 3.83574984e-01] [1.47161840e-01 8.81413075e-01 8.83574984e-01] [1.16425016e-01 6.47161840e-01 6.18586925e-01] [6.16425016e-01 8.52838160e-01 3.81413075e-01] [3.83574984e-01 3.52838160e-01 1.18586925e-01] [8.83574984e-01 1.47161840e-01 8.81413075e-01] [6.18586925e-01 1.16425016e-01 6.47161840e-01] [3.81413075e-01 6.16425016e-01 8.52838160e-01] [1.18586925e-01 3.83574984e-01 3.52838160e-01] [8.81413075e-01 8.83574984e-01 1.47161840e-01] [8.52838160e-01 8.81413075e-01 3.83574984e-01] [6.47161840e-01 1.18586925e-01 8.83574984e-01] [1.47161840e-01 3.81413075e-01 1.16425016e-01] [3.52838160e-01 6.18586925e-01 6.16425016e-01] [3.83574984e-01 8.52838160e-01 8.81413075e-01] [8.83574984e-01 6.47161840e-01 1.18586925e-01] [1.16425016e-01 1.47161840e-01 3.81413075e-01] [6.16425016e-01 3.52838160e-01 6.18586925e-01] [8.81413075e-01 3.83574984e-01 8.52838160e-01] [1.18586925e-01 8.83574984e-01 6.47161840e-01] [3.81413075e-01 1.16425016e-01 1.47161840e-01] [6.18586925e-01 6.16425016e-01 3.52838160e-01] [3.52838160e-01 3.81413075e-01 8.83574984e-01] [1.47161840e-01 6.18586925e-01 3.83574984e-01] [6.47161840e-01 8.81413075e-01 6.16425016e-01] [8.52838160e-01 1.18586925e-01 1.16425016e-01] [8.83574984e-01 3.52838160e-01 3.81413075e-01] [3.83574984e-01 1.47161840e-01 6.18586925e-01] [6.16425016e-01 6.47161840e-01 8.81413075e-01] [1.16425016e-01 8.52838160e-01 1.18586925e-01] [3.81413075e-01 8.83574984e-01 3.52838160e-01] [6.18586925e-01 3.83574984e-01 1.47161840e-01] [8.81413075e-01 6.16425016e-01 6.47161840e-01] [1.18586925e-01 1.16425016e-01 8.52838160e-01]] cellpar = Cell([[11.934311168967277, 7.54035516834293e-37, 0.0], [1.7300263203286482e-36, 11.934311168967277, 0.0], [0.0, 0.0, 11.934311168967277]]) forces = [[ 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] [ 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] [ 6.47221023e-09 -3.13817050e-30 -1.88290230e-29] [-6.47221023e-09 1.45140386e-29 -9.41451151e-30] [-6.47221023e-09 -3.13817050e-30 -1.88290230e-29] [ 6.47221023e-09 -4.31498444e-30 1.17681394e-29] [ 4.07962166e-29 6.47221023e-09 1.56908525e-30] [-3.29507903e-29 -6.47221023e-09 1.63037764e-29] [ 9.41451151e-30 -6.47221023e-09 1.56908525e-30] [ 1.09835968e-29 6.47221023e-09 -2.35362788e-29] [-4.87887446e-30 4.70725576e-30 6.47221023e-09] [ 3.13817050e-30 -9.41451151e-30 -6.47221023e-09] [ 6.66861232e-30 -1.80444804e-29 -6.47221023e-09] [-1.80444804e-29 1.25526820e-29 6.47221023e-09] [-6.47221023e-09 6.27634101e-30 -7.84542626e-30] [ 6.47221023e-09 1.25526820e-29 -2.82435345e-29] [ 6.47221023e-09 1.49063099e-29 -1.45140386e-29] [-6.47221023e-09 3.13817050e-30 -3.13817050e-29] [-8.23769757e-30 -6.47221023e-09 1.09835968e-29] [-3.13817050e-30 6.47221023e-09 2.82435345e-29] [ 1.25526820e-29 6.47221023e-09 -7.84542626e-31] [-2.98126198e-29 -6.47221023e-09 -6.27634101e-30] [-3.13817050e-30 -7.84542626e-30 -6.47221023e-09] [ 1.49063099e-29 -2.35362788e-30 6.47221023e-09] [ 1.81966684e-66 1.25526820e-29 6.47221023e-09] [-7.06088363e-30 -5.45257125e-29 -6.47221023e-09] [ 1.50381817e-09 -2.35091030e-09 -3.70946364e-09] [-1.50381817e-09 2.35091030e-09 -3.70946364e-09] [-1.50381817e-09 -2.35091030e-09 3.70946364e-09] [ 1.50381817e-09 2.35091030e-09 3.70946364e-09] [-3.70946364e-09 1.50381817e-09 -2.35091030e-09] [-3.70946364e-09 -1.50381817e-09 2.35091030e-09] [ 3.70946364e-09 -1.50381817e-09 -2.35091030e-09] [ 3.70946364e-09 1.50381817e-09 2.35091030e-09] [-2.35091030e-09 -3.70946364e-09 1.50381817e-09] [ 2.35091030e-09 -3.70946364e-09 -1.50381817e-09] [-2.35091030e-09 3.70946364e-09 -1.50381817e-09] [ 2.35091030e-09 3.70946364e-09 1.50381817e-09] [ 1.50381817e-09 -2.35091030e-09 -3.70946364e-09] [-1.50381817e-09 2.35091030e-09 -3.70946364e-09] [-1.50381817e-09 -2.35091030e-09 3.70946364e-09] [ 1.50381817e-09 2.35091030e-09 3.70946364e-09] [-3.70946364e-09 1.50381817e-09 -2.35091030e-09] [-3.70946364e-09 -1.50381817e-09 2.35091030e-09] [ 3.70946364e-09 -1.50381817e-09 -2.35091030e-09] [ 3.70946364e-09 1.50381817e-09 2.35091030e-09] [-2.35091030e-09 -3.70946364e-09 1.50381817e-09] [ 2.35091030e-09 -3.70946364e-09 -1.50381817e-09] [-2.35091030e-09 3.70946364e-09 -1.50381817e-09] [ 2.35091030e-09 3.70946364e-09 1.50381817e-09] [-1.50381817e-09 2.35091030e-09 3.70946364e-09] [ 1.50381817e-09 -2.35091030e-09 3.70946364e-09] [ 1.50381817e-09 2.35091030e-09 -3.70946364e-09] [-1.50381817e-09 -2.35091030e-09 -3.70946364e-09] [ 3.70946364e-09 -1.50381817e-09 2.35091030e-09] [ 3.70946364e-09 1.50381817e-09 -2.35091030e-09] [-3.70946364e-09 1.50381817e-09 2.35091030e-09] [-3.70946364e-09 -1.50381817e-09 -2.35091030e-09] [ 2.35091030e-09 3.70946364e-09 -1.50381817e-09] [-2.35091030e-09 3.70946364e-09 1.50381817e-09] [ 2.35091030e-09 -3.70946364e-09 1.50381817e-09] [-2.35091030e-09 -3.70946364e-09 -1.50381817e-09] [-1.50381817e-09 2.35091030e-09 3.70946364e-09] [ 1.50381817e-09 -2.35091030e-09 3.70946364e-09] [ 1.50381817e-09 2.35091030e-09 -3.70946364e-09] [-1.50381817e-09 -2.35091030e-09 -3.70946364e-09] [ 3.70946364e-09 -1.50381817e-09 2.35091030e-09] [ 3.70946364e-09 1.50381817e-09 -2.35091030e-09] [-3.70946364e-09 1.50381817e-09 2.35091030e-09] [-3.70946364e-09 -1.50381817e-09 -2.35091030e-09] [ 2.35091030e-09 3.70946364e-09 -1.50381817e-09] [-2.35091030e-09 3.70946364e-09 1.50381817e-09] [ 2.35091030e-09 -3.70946364e-09 1.50381817e-09] [-2.35091030e-09 -3.70946364e-09 -1.50381817e-09]] stress = [-1.36976743e-10 -1.36976743e-10 -1.36976743e-10 0.00000000e+00 0.00000000e+00 3.69244861e-33] energy per atom = -17.66084141959426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0