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 16:33:57 -1155.532508 26.933274 BFGS: 1 16:33:57 -1195.463788 24.390646 BFGS: 2 16:33:57 -1221.524766 21.942337 BFGS: 3 16:33:57 -1238.243998 20.265175 BFGS: 4 16:33:58 -1257.329265 18.320568 BFGS: 5 16:33:58 -1281.664848 15.831071 BFGS: 6 16:33:59 -1312.307524 12.532999 BFGS: 7 16:33:59 -1338.415009 11.021834 BFGS: 8 16:33:59 -1359.205759 9.709326 BFGS: 9 16:33:59 -1375.444240 8.540138 BFGS: 10 16:34:00 -1388.713535 7.817840 BFGS: 11 16:34:00 -1401.071028 8.782771 BFGS: 12 16:34:00 -1414.216588 10.572582 BFGS: 13 16:34:01 -1430.489958 12.063169 BFGS: 14 16:34:01 -1450.603261 13.099309 BFGS: 15 16:34:01 -1469.786574 13.990915 BFGS: 16 16:34:02 -1477.363080 13.723872 BFGS: 17 16:34:03 -1491.769881 10.178889 BFGS: 18 16:34:03 -1502.638712 6.587166 BFGS: 19 16:34:04 -1509.157660 4.314530 BFGS: 20 16:34:04 -1514.069376 4.054848 BFGS: 21 16:34:04 -1517.962073 3.572931 BFGS: 22 16:34:05 -1520.978572 2.923715 BFGS: 23 16:34:05 -1523.145808 2.143785 BFGS: 24 16:34:06 -1524.483960 1.646231 BFGS: 25 16:34:06 -1525.068029 1.292912 BFGS: 26 16:34:07 -1525.169572 1.141935 BFGS: 27 16:34:08 -1525.245032 1.052084 BFGS: 28 16:34:08 -1525.353445 0.917599 BFGS: 29 16:34:08 -1525.434122 0.780128 BFGS: 30 16:34:08 -1525.534964 0.712486 BFGS: 31 16:34:08 -1525.620245 0.578796 BFGS: 32 16:34:09 -1525.664603 0.204355 BFGS: 33 16:34:09 -1525.669581 0.045930 BFGS: 34 16:34:09 -1525.670053 0.007638 BFGS: 35 16:34:10 -1525.670059 0.003809 BFGS: 36 16:34:11 -1525.670061 0.001646 BFGS: 37 16:34:11 -1525.670061 0.000434 BFGS: 38 16:34:12 -1525.670061 0.000075 BFGS: 39 16:34:13 -1525.670061 0.000005 BFGS: 40 16:34:13 -1525.670061 0.000002 BFGS: 41 16:34:14 -1525.670061 0.000001 BFGS: 42 16:34:14 -1525.670061 0.000000 BFGS: 43 16:34:14 -1525.670061 0.000000 BFGS: 44 16:34:15 -1525.670061 0.000000 Minimization converged after 44 steps. Maximum force component: 3.6886520276427634e-09 eV/Angstrom Maximum stress component: 7.090691234866584e-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 3.99754755e-69 9.49567990e-17] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [4.50083842e-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 3.99754755e-69 5.00000000e-01] [3.19827403e-01 6.63297820e-34 2.50000000e-01] [1.80172597e-01 6.64119639e-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] [3.61970273e-34 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] [8.54544318e-34 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, -4.266633103750368e-36, 0.0], [-1.2558916658848178e-36, 9.278704260083353, 0.0], [0.0, 0.0, 9.278704260083353]]) forces = [[-3.68865203e-09 6.12326140e-10 3.57805245e-09] [ 3.68865203e-09 -6.12326140e-10 3.57805245e-09] [ 3.68865203e-09 6.12326140e-10 -3.57805245e-09] [-3.68865203e-09 -6.12326140e-10 -3.57805245e-09] [ 3.57805245e-09 -3.68865203e-09 6.12326140e-10] [ 3.57805245e-09 3.68865203e-09 -6.12326140e-10] [-3.57805245e-09 3.68865203e-09 6.12326140e-10] [-3.57805245e-09 -3.68865203e-09 -6.12326140e-10] [ 6.12326140e-10 3.57805245e-09 -3.68865203e-09] [-6.12326140e-10 3.57805245e-09 3.68865203e-09] [ 6.12326140e-10 -3.57805245e-09 3.68865203e-09] [-6.12326140e-10 -3.57805245e-09 -3.68865203e-09] [-3.68865203e-09 6.12326140e-10 3.57805245e-09] [ 3.68865203e-09 -6.12326140e-10 3.57805245e-09] [ 3.68865203e-09 6.12326140e-10 -3.57805245e-09] [-3.68865203e-09 -6.12326140e-10 -3.57805245e-09] [ 3.57805245e-09 -3.68865203e-09 6.12326140e-10] [ 3.57805245e-09 3.68865203e-09 -6.12326140e-10] [-3.57805245e-09 3.68865203e-09 6.12326140e-10] [-3.57805245e-09 -3.68865203e-09 -6.12326140e-10] [ 6.12326140e-10 3.57805245e-09 -3.68865203e-09] [-6.12326140e-10 3.57805245e-09 3.68865203e-09] [ 6.12326140e-10 -3.57805245e-09 3.68865203e-09] [-6.12326140e-10 -3.57805245e-09 -3.68865203e-09] [ 3.68865203e-09 -6.12326140e-10 -3.57805245e-09] [-3.68865203e-09 6.12326140e-10 -3.57805245e-09] [-3.68865203e-09 -6.12326140e-10 3.57805245e-09] [ 3.68865203e-09 6.12326140e-10 3.57805245e-09] [-3.57805245e-09 3.68865203e-09 -6.12326140e-10] [-3.57805245e-09 -3.68865203e-09 6.12326140e-10] [ 3.57805245e-09 -3.68865203e-09 -6.12326140e-10] [ 3.57805245e-09 3.68865203e-09 6.12326140e-10] [-6.12326140e-10 -3.57805245e-09 3.68865203e-09] [ 6.12326140e-10 -3.57805245e-09 -3.68865203e-09] [-6.12326140e-10 3.57805245e-09 -3.68865203e-09] [ 6.12326140e-10 3.57805245e-09 3.68865203e-09] [ 3.68865203e-09 -6.12326140e-10 -3.57805245e-09] [-3.68865203e-09 6.12326140e-10 -3.57805245e-09] [-3.68865203e-09 -6.12326140e-10 3.57805245e-09] [ 3.68865203e-09 6.12326140e-10 3.57805245e-09] [-3.57805245e-09 3.68865203e-09 -6.12326140e-10] [-3.57805245e-09 -3.68865203e-09 6.12326140e-10] [ 3.57805245e-09 -3.68865203e-09 -6.12326140e-10] [ 3.57805245e-09 3.68865203e-09 6.12326140e-10] [-6.12326140e-10 -3.57805245e-09 3.68865203e-09] [ 6.12326140e-10 -3.57805245e-09 -3.68865203e-09] [-6.12326140e-10 3.57805245e-09 -3.68865203e-09] [ 6.12326140e-10 3.57805245e-09 3.68865203e-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] [-1.02362393e-10 -6.09967253e-31 0.00000000e+00] [ 1.02362393e-10 -6.09967253e-31 -5.48970528e-30] [ 1.02362393e-10 1.21993451e-30 -2.43986901e-30] [-1.02362393e-10 3.04983627e-30 0.00000000e+00] [ 2.43986901e-30 -1.02362393e-10 0.00000000e+00] [-4.87973803e-30 1.02362393e-10 0.00000000e+00] [-2.43986901e-30 1.02362393e-10 1.82990176e-30] [ 1.38549599e-47 -1.02362393e-10 1.24376135e-30] [-7.62459067e-31 3.50602089e-67 -1.02362393e-10] [-6.09967253e-31 -4.87973803e-30 1.02362393e-10] [ 1.82990176e-30 2.43986901e-30 1.02362393e-10] [ 3.65980352e-30 4.87973803e-30 -1.02362393e-10] [ 1.02362393e-10 2.74485264e-30 0.00000000e+00] [-1.02362393e-10 -2.43986901e-30 -6.86213160e-30] [-1.02362393e-10 1.82990176e-30 0.00000000e+00] [ 1.02362393e-10 2.59236083e-30 -6.09967253e-31] [-2.43986901e-30 1.02362393e-10 1.52491813e-30] [ 2.43986901e-30 -1.02362393e-10 1.14368860e-31] [ 1.82990176e-30 -1.02362393e-10 6.25216435e-30] [-1.16656237e-29 1.02362393e-10 -3.04983627e-31] [ 3.04983627e-30 -5.33721347e-31 1.02362393e-10] [ 2.36362311e-30 1.21993451e-30 -1.02362393e-10] [ 1.37242632e-30 2.43986901e-30 -1.02362393e-10] [-3.04983627e-30 -7.31960704e-30 1.02362393e-10]] stress = [-7.09069123e-11 -7.09069123e-11 -7.09069123e-11 0.00000000e+00 0.00000000e+00 -8.56091155e-63] energy per atom = -19.070875762907818 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0