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 15:45:30 -1021.532798 46.7273 BFGS: 1 15:45:30 -1034.889277 45.4414 BFGS: 2 15:45:30 -1043.636126 44.5977 BFGS: 3 15:45:30 -1052.026031 43.7672 BFGS: 4 15:45:30 -1061.054813 42.9034 BFGS: 5 15:45:30 -1070.610792 42.0049 BFGS: 6 15:45:30 -1080.456872 41.0843 BFGS: 7 15:45:30 -1090.350944 40.1564 BFGS: 8 15:45:30 -1100.259899 39.2220 BFGS: 9 15:45:30 -1110.175503 38.2828 BFGS: 10 15:45:31 -1120.081219 37.3384 BFGS: 11 15:45:31 -1129.976959 36.4054 BFGS: 12 15:45:31 -1139.840506 35.4535 BFGS: 13 15:45:31 -1149.677123 34.5004 BFGS: 14 15:45:31 -1159.459206 33.5435 BFGS: 15 15:45:31 -1169.196968 32.5878 BFGS: 16 15:45:31 -1178.855790 31.6287 BFGS: 17 15:45:31 -1188.455021 30.6819 BFGS: 18 15:45:31 -1197.951569 29.7237 BFGS: 19 15:45:31 -1207.367004 28.7715 BFGS: 20 15:45:31 -1216.660099 27.8264 BFGS: 21 15:45:31 -1225.849351 26.8797 BFGS: 22 15:45:31 -1234.898546 25.9328 BFGS: 23 15:45:31 -1243.819622 24.9905 BFGS: 24 15:45:31 -1252.582795 24.0559 BFGS: 25 15:45:31 -1261.188545 23.1297 BFGS: 26 15:45:31 -1269.618899 22.2095 BFGS: 27 15:45:31 -1277.870664 21.2985 BFGS: 28 15:45:31 -1285.929909 20.3955 BFGS: 29 15:45:31 -1293.790626 19.5026 BFGS: 30 15:45:31 -1301.442011 18.6195 BFGS: 31 15:45:31 -1308.877112 17.7475 BFGS: 32 15:45:31 -1316.087226 16.8869 BFGS: 33 15:45:31 -1323.065525 16.0385 BFGS: 34 15:45:31 -1329.804851 15.2027 BFGS: 35 15:45:32 -1336.299077 14.3803 BFGS: 36 15:45:32 -1342.542656 13.5757 BFGS: 37 15:45:32 -1348.533369 12.7810 BFGS: 38 15:45:32 -1354.263319 12.0052 BFGS: 39 15:45:32 -1359.728652 11.2446 BFGS: 40 15:45:32 -1364.927585 10.4995 BFGS: 41 15:45:32 -1369.857461 9.7658 BFGS: 42 15:45:32 -1374.513941 9.0524 BFGS: 43 15:45:32 -1378.896427 8.3513 BFGS: 44 15:45:32 -1383.002128 7.6669 BFGS: 45 15:45:32 -1386.831849 7.0034 BFGS: 46 15:45:32 -1390.385484 6.3529 BFGS: 47 15:45:32 -1393.663648 5.7195 BFGS: 48 15:45:32 -1396.667644 5.1033 BFGS: 49 15:45:32 -1399.399316 4.5044 BFGS: 50 15:45:32 -1401.861091 3.9285 BFGS: 51 15:45:32 -1404.057470 3.3641 BFGS: 52 15:45:32 -1405.990132 2.8172 BFGS: 53 15:45:32 -1407.663018 2.2876 BFGS: 54 15:45:32 -1409.080564 1.8868 BFGS: 55 15:45:32 -1410.247692 1.6148 BFGS: 56 15:45:32 -1411.169838 1.3403 BFGS: 57 15:45:32 -1411.852992 1.0628 BFGS: 58 15:45:32 -1412.303817 0.7802 BFGS: 59 15:45:32 -1412.530055 0.5237 BFGS: 60 15:45:33 -1412.565210 0.7181 BFGS: 61 15:45:33 -1412.570858 0.7340 BFGS: 62 15:45:33 -1412.578832 0.7214 BFGS: 63 15:45:33 -1412.580041 0.7018 BFGS: 64 15:45:33 -1412.581449 0.6786 BFGS: 65 15:45:33 -1412.584027 0.6501 BFGS: 66 15:45:33 -1412.590742 0.6002 BFGS: 67 15:45:33 -1412.606495 0.5178 BFGS: 68 15:45:33 -1412.642743 0.4281 BFGS: 69 15:45:33 -1412.707113 0.4919 BFGS: 70 15:45:33 -1412.781339 0.4436 BFGS: 71 15:45:33 -1412.851355 0.2148 BFGS: 72 15:45:33 -1412.865129 0.0656 BFGS: 73 15:45:33 -1412.867278 0.0058 BFGS: 74 15:45:33 -1412.867313 0.0013 BFGS: 75 15:45:33 -1412.867314 0.0005 BFGS: 76 15:45:33 -1412.867314 0.0001 BFGS: 77 15:45:33 -1412.867314 0.0000 BFGS: 78 15:45:33 -1412.867314 0.0000 BFGS: 79 15:45:33 -1412.867314 0.0000 BFGS: 80 15:45:33 -1412.867314 0.0000 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