element(s): ['O', 'V'] AFLOW prototype label: A3B2_cI80_206_e_ad 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: ['9.3535', '0.29763846', '0.64277932', '0.36268023', '0.083489572'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'V', 'V'] representative atom coordinates = [[0.14277932 0.86268023 0.58348957] [0. 0. 0. ] [0.29763846 0. 0.25 ]] spacegroup = 206 cell = [[9.3535, 0, 0], [0, 9.3535, 0], [0, 0, 9.3535]] ========================================= Step Time Energy fmax BFGS: 0 17:02:21 -1155.532508 26.9333 BFGS: 1 17:02:21 -1195.463788 24.3906 BFGS: 2 17:02:21 -1221.524766 21.9423 BFGS: 3 17:02:21 -1238.243998 20.2652 BFGS: 4 17:02:22 -1257.329265 18.3206 BFGS: 5 17:02:22 -1281.664848 15.8311 BFGS: 6 17:02:22 -1312.307524 12.5330 BFGS: 7 17:02:22 -1338.415009 11.0218 BFGS: 8 17:02:22 -1359.205759 9.7093 BFGS: 9 17:02:22 -1375.444240 8.5401 BFGS: 10 17:02:23 -1388.713535 7.8178 BFGS: 11 17:02:23 -1401.071028 8.7828 BFGS: 12 17:02:24 -1414.216588 10.5726 BFGS: 13 17:02:24 -1430.489958 12.0632 BFGS: 14 17:02:25 -1450.603261 13.0993 BFGS: 15 17:02:26 -1469.786574 13.9909 BFGS: 16 17:02:27 -1477.363080 13.7239 BFGS: 17 17:02:28 -1491.769881 10.1789 BFGS: 18 17:02:30 -1502.638712 6.5872 BFGS: 19 17:02:31 -1509.157660 4.3145 BFGS: 20 17:02:33 -1514.069376 4.0548 BFGS: 21 17:02:35 -1517.962073 3.5729 BFGS: 22 17:02:36 -1520.978572 2.9237 BFGS: 23 17:02:37 -1523.145808 2.1438 BFGS: 24 17:02:37 -1524.483960 1.6462 BFGS: 25 17:02:39 -1525.068029 1.2929 BFGS: 26 17:02:41 -1525.169572 1.1419 BFGS: 27 17:02:43 -1525.245032 1.0521 BFGS: 28 17:02:45 -1525.353445 0.9176 BFGS: 29 17:02:47 -1525.434122 0.7801 BFGS: 30 17:02:49 -1525.534964 0.7125 BFGS: 31 17:02:51 -1525.620245 0.5788 BFGS: 32 17:02:52 -1525.664603 0.2044 BFGS: 33 17:02:53 -1525.669581 0.0459 BFGS: 34 17:02:54 -1525.670053 0.0076 BFGS: 35 17:02:55 -1525.670059 0.0038 BFGS: 36 17:02:57 -1525.670061 0.0016 BFGS: 37 17:02:59 -1525.670061 0.0004 BFGS: 38 17:03:01 -1525.670061 0.0001 BFGS: 39 17:03:03 -1525.670061 0.0000 BFGS: 40 17:03:05 -1525.670061 0.0000 BFGS: 41 17:03:06 -1525.670061 0.0000 BFGS: 42 17:03:08 -1525.670061 0.0000 BFGS: 43 17:03:10 -1525.670061 0.0000 BFGS: 44 17:03:11 -1525.670061 0.0000 Minimization converged after 44 steps. Maximum force component: 3.6886817591390035e-09 eV/Angstrom Maximum stress component: 7.090858545527638e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[1.99035086e-01 8.99382789e-01 5.47493297e-01] [3.00964914e-01 1.00617211e-01 4.74932968e-02] [8.00964914e-01 3.99382789e-01 9.52506703e-01] [6.99035086e-01 6.00617211e-01 4.52506703e-01] [5.47493297e-01 1.99035086e-01 8.99382789e-01] [4.74932968e-02 3.00964914e-01 1.00617211e-01] [9.52506703e-01 8.00964914e-01 3.99382789e-01] [4.52506703e-01 6.99035086e-01 6.00617211e-01] [8.99382789e-01 5.47493297e-01 1.99035086e-01] [1.00617211e-01 4.74932968e-02 3.00964914e-01] [3.99382789e-01 9.52506703e-01 8.00964914e-01] [6.00617211e-01 4.52506703e-01 6.99035086e-01] [6.99035086e-01 3.99382789e-01 4.74932968e-02] [8.00964914e-01 6.00617211e-01 5.47493297e-01] [3.00964914e-01 8.99382789e-01 4.52506703e-01] [1.99035086e-01 1.00617211e-01 9.52506703e-01] [4.74932968e-02 6.99035086e-01 3.99382789e-01] [5.47493297e-01 8.00964914e-01 6.00617211e-01] [4.52506703e-01 3.00964914e-01 8.99382789e-01] [9.52506703e-01 1.99035086e-01 1.00617211e-01] [3.99382789e-01 4.74932968e-02 6.99035086e-01] [6.00617211e-01 5.47493297e-01 8.00964914e-01] [8.99382789e-01 4.52506703e-01 3.00964914e-01] [1.00617211e-01 9.52506703e-01 1.99035086e-01] [8.00964914e-01 1.00617211e-01 4.52506703e-01] [6.99035086e-01 8.99382789e-01 9.52506703e-01] [1.99035086e-01 6.00617211e-01 4.74932968e-02] [3.00964914e-01 3.99382789e-01 5.47493297e-01] [4.52506703e-01 8.00964914e-01 1.00617211e-01] [9.52506703e-01 6.99035086e-01 8.99382789e-01] [4.74932968e-02 1.99035086e-01 6.00617211e-01] [5.47493297e-01 3.00964914e-01 3.99382789e-01] [1.00617211e-01 4.52506703e-01 8.00964914e-01] [8.99382789e-01 9.52506703e-01 6.99035086e-01] [6.00617211e-01 4.74932968e-02 1.99035086e-01] [3.99382789e-01 5.47493297e-01 3.00964914e-01] [3.00964914e-01 6.00617211e-01 9.52506703e-01] [1.99035086e-01 3.99382789e-01 4.52506703e-01] [6.99035086e-01 1.00617211e-01 5.47493297e-01] [8.00964914e-01 8.99382789e-01 4.74932968e-02] [9.52506703e-01 3.00964914e-01 6.00617211e-01] [4.52506703e-01 1.99035086e-01 3.99382789e-01] [5.47493297e-01 6.99035086e-01 1.00617211e-01] [4.74932968e-02 8.00964914e-01 8.99382789e-01] [6.00617211e-01 9.52506703e-01 3.00964914e-01] [3.99382789e-01 4.52506703e-01 1.99035086e-01] [1.00617211e-01 5.47493297e-01 6.99035086e-01] [8.99382789e-01 4.74932968e-02 8.00964914e-01] [2.37391998e-17 9.99386888e-70 9.49567990e-17] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.40100610e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.49567990e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.37391998e-17 5.00000000e-01 9.49567990e-17] [5.00000000e-01 0.00000000e+00 9.49567990e-17] [2.37391998e-17 9.99386888e-70 5.00000000e-01] [3.19827403e-01 4.29013782e-34 2.50000000e-01] [1.80172597e-01 7.01603699e-34 7.50000000e-01] [6.80172597e-01 5.00000000e-01 2.50000000e-01] [8.19827403e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.19827403e-01 9.49567990e-17] [7.50000000e-01 1.80172597e-01 9.49567990e-17] [2.50000000e-01 6.80172597e-01 5.00000000e-01] [7.50000000e-01 8.19827403e-01 5.00000000e-01] [2.37391998e-17 2.50000000e-01 3.19827403e-01] [0.00000000e+00 7.50000000e-01 1.80172597e-01] [5.00000000e-01 2.50000000e-01 6.80172597e-01] [5.00000000e-01 7.50000000e-01 8.19827403e-01] [6.80172597e-01 0.00000000e+00 7.50000000e-01] [8.19827403e-01 0.00000000e+00 2.50000000e-01] [3.19827403e-01 5.00000000e-01 7.50000000e-01] [1.80172597e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 6.80172597e-01 9.49567990e-17] [2.50000000e-01 8.19827403e-01 9.49567990e-17] [7.50000000e-01 3.19827403e-01 5.00000000e-01] [2.50000000e-01 1.80172597e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 6.80172597e-01] [2.37391998e-17 2.50000000e-01 8.19827403e-01] [5.00000000e-01 7.50000000e-01 3.19827403e-01] [5.00000000e-01 2.50000000e-01 1.80172597e-01]] cellpar = Cell([[9.278704260083353, -2.8930180168538972e-36, 0.0], [-2.2531937614129777e-36, 9.278704260083353, 0.0], [0.0, 0.0, 9.278704260083353]]) forces = [[-3.68868176e-09 6.12292108e-10 3.57808622e-09] [ 3.68868176e-09 -6.12292108e-10 3.57808622e-09] [ 3.68868176e-09 6.12292108e-10 -3.57808622e-09] [-3.68868176e-09 -6.12292108e-10 -3.57808622e-09] [ 3.57808622e-09 -3.68868176e-09 6.12292108e-10] [ 3.57808622e-09 3.68868176e-09 -6.12292108e-10] [-3.57808622e-09 3.68868176e-09 6.12292108e-10] [-3.57808622e-09 -3.68868176e-09 -6.12292108e-10] [ 6.12292108e-10 3.57808622e-09 -3.68868176e-09] [-6.12292108e-10 3.57808622e-09 3.68868176e-09] [ 6.12292108e-10 -3.57808622e-09 3.68868176e-09] [-6.12292108e-10 -3.57808622e-09 -3.68868176e-09] [-3.68868176e-09 6.12292108e-10 3.57808622e-09] [ 3.68868176e-09 -6.12292108e-10 3.57808622e-09] [ 3.68868176e-09 6.12292108e-10 -3.57808622e-09] [-3.68868176e-09 -6.12292108e-10 -3.57808622e-09] [ 3.57808622e-09 -3.68868176e-09 6.12292108e-10] [ 3.57808622e-09 3.68868176e-09 -6.12292108e-10] [-3.57808622e-09 3.68868176e-09 6.12292108e-10] [-3.57808622e-09 -3.68868176e-09 -6.12292108e-10] [ 6.12292108e-10 3.57808622e-09 -3.68868176e-09] [-6.12292108e-10 3.57808622e-09 3.68868176e-09] [ 6.12292108e-10 -3.57808622e-09 3.68868176e-09] [-6.12292108e-10 -3.57808622e-09 -3.68868176e-09] [ 3.68868176e-09 -6.12292108e-10 -3.57808622e-09] [-3.68868176e-09 6.12292108e-10 -3.57808622e-09] [-3.68868176e-09 -6.12292108e-10 3.57808622e-09] [ 3.68868176e-09 6.12292108e-10 3.57808622e-09] [-3.57808622e-09 3.68868176e-09 -6.12292108e-10] [-3.57808622e-09 -3.68868176e-09 6.12292108e-10] [ 3.57808622e-09 -3.68868176e-09 -6.12292108e-10] [ 3.57808622e-09 3.68868176e-09 6.12292108e-10] [-6.12292108e-10 -3.57808622e-09 3.68868176e-09] [ 6.12292108e-10 -3.57808622e-09 -3.68868176e-09] [-6.12292108e-10 3.57808622e-09 -3.68868176e-09] [ 6.12292108e-10 3.57808622e-09 3.68868176e-09] [ 3.68868176e-09 -6.12292108e-10 -3.57808622e-09] [-3.68868176e-09 6.12292108e-10 -3.57808622e-09] [-3.68868176e-09 -6.12292108e-10 3.57808622e-09] [ 3.68868176e-09 6.12292108e-10 3.57808622e-09] [-3.57808622e-09 3.68868176e-09 -6.12292108e-10] [-3.57808622e-09 -3.68868176e-09 6.12292108e-10] [ 3.57808622e-09 -3.68868176e-09 -6.12292108e-10] [ 3.57808622e-09 3.68868176e-09 6.12292108e-10] [-6.12292108e-10 -3.57808622e-09 3.68868176e-09] [ 6.12292108e-10 -3.57808622e-09 -3.68868176e-09] [-6.12292108e-10 3.57808622e-09 -3.68868176e-09] [ 6.12292108e-10 3.57808622e-09 3.68868176e-09] [ 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] [-1.02424297e-10 3.65980352e-30 -8.53954155e-30] [ 1.02424297e-10 -1.82990176e-30 7.31960704e-30] [ 1.02424297e-10 3.65980352e-30 2.43986901e-30] [-1.02424297e-10 3.04983627e-30 0.00000000e+00] [-7.31960704e-30 -1.02424297e-10 3.04983627e-30] [-2.48722000e-47 1.02424297e-10 3.04983627e-30] [-3.65980352e-30 1.02424297e-10 6.70963979e-30] [-1.21993451e-30 -1.02424297e-10 8.53954155e-30] [ 3.04983627e-30 2.43986901e-30 -1.02424297e-10] [ 3.04983627e-30 -4.87973803e-30 1.02424297e-10] [ 4.26977077e-30 -4.87973803e-30 1.02424297e-10] [ 1.09794106e-29 2.43986901e-30 -1.02424297e-10] [ 1.02424297e-10 2.03957800e-30 9.45449243e-30] [-1.02424297e-10 1.52491813e-30 -9.75947606e-30] [-1.02424297e-10 -1.82990176e-30 5.18472165e-30] [ 1.02424297e-10 3.04983627e-30 -9.45449243e-30] [-6.09967253e-31 1.02424297e-10 7.39585295e-30] [ 3.35481989e-30 -1.02424297e-10 -5.17042555e-30] [-1.21993451e-30 -1.02424297e-10 5.71844300e-31] [ 1.09794106e-29 1.02424297e-10 -7.31960704e-30] [ 7.31960704e-30 -2.28218881e-66 1.02424297e-10] [-4.57475440e-30 -1.09794106e-29 -1.02424297e-10] [ 3.12608217e-30 1.03694433e-29 -1.02424297e-10] [-7.21417325e-30 -1.82990176e-29 1.02424297e-10]] stress = [-7.09085855e-11 -7.09085855e-11 -7.09085855e-11 0.00000000e+00 0.00000000e+00 -3.05424951e-33] energy per atom = -19.07087576290783 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0