element(s): ['O', 'V'] AFLOW prototype label: A3B2_hR10_167_e_c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1166164', '2.7612182', '0.85058157', '0.9458982'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'V'] representative atom coordinates = [[0.3041018 0. 0.25 ] [0. 0. 0.85058157]] spacegroup = 167 cell = [[5.1166, 0, 0], [-2.5583, 4.4311055810035, 0], [0, 0, 14.1281]] ========================================= Step Time Energy fmax BFGS: 0 16:39:13 -456.807741 17.202269 BFGS: 1 16:39:13 -463.734082 16.538449 BFGS: 2 16:39:13 -470.565469 14.412851 BFGS: 3 16:39:13 -476.617304 13.548299 BFGS: 4 16:39:13 -483.189355 13.155729 BFGS: 5 16:39:13 -491.725643 13.421297 BFGS: 6 16:39:13 -501.441698 14.127255 BFGS: 7 16:39:13 -511.278535 14.090833 BFGS: 8 16:39:13 -521.673299 13.578821 BFGS: 9 16:39:14 -532.392189 12.786832 BFGS: 10 16:39:14 -542.780737 11.815645 BFGS: 11 16:39:14 -553.339190 10.059150 BFGS: 12 16:39:14 -562.591692 12.441523 BFGS: 13 16:39:14 -571.522083 14.623570 BFGS: 14 16:39:14 -581.819148 17.063722 BFGS: 15 16:39:14 -592.622609 19.418454 BFGS: 16 16:39:14 -604.058635 21.369217 BFGS: 17 16:39:14 -616.135501 22.419451 BFGS: 18 16:39:14 -625.080172 21.115915 BFGS: 19 16:39:14 -625.498195 18.325686 BFGS: 20 16:39:14 -627.626527 20.024923 BFGS: 21 16:39:14 -629.328566 20.312347 BFGS: 22 16:39:14 -631.058106 20.401796 BFGS: 23 16:39:14 -632.848283 20.407099 BFGS: 24 16:39:14 -634.685703 20.359983 BFGS: 25 16:39:14 -636.556555 20.274141 BFGS: 26 16:39:15 -638.450164 20.156880 BFGS: 27 16:39:15 -640.358392 20.012588 BFGS: 28 16:39:15 -642.275532 19.852574 BFGS: 29 16:39:15 -644.195662 19.661994 BFGS: 30 16:39:15 -646.114448 19.450423 BFGS: 31 16:39:15 -648.028169 19.218810 BFGS: 32 16:39:15 -649.933497 18.967813 BFGS: 33 16:39:15 -651.827772 18.707192 BFGS: 34 16:39:15 -653.708859 18.423389 BFGS: 35 16:39:15 -655.573205 18.115756 BFGS: 36 16:39:15 -657.419089 17.790160 BFGS: 37 16:39:16 -659.243177 17.446251 BFGS: 38 16:39:16 -661.043542 17.096044 BFGS: 39 16:39:16 -662.815543 16.714896 BFGS: 40 16:39:16 -664.558532 16.315109 BFGS: 41 16:39:16 -666.269542 15.896314 BFGS: 42 16:39:16 -667.945811 15.458222 BFGS: 43 16:39:16 -669.584594 15.000557 BFGS: 44 16:39:16 -671.184068 14.536874 BFGS: 45 16:39:17 -672.739373 14.039085 BFGS: 46 16:39:17 -674.249257 13.521103 BFGS: 47 16:39:17 -675.710505 12.984461 BFGS: 48 16:39:17 -677.119877 12.436244 BFGS: 49 16:39:17 -678.474274 11.854703 BFGS: 50 16:39:17 -679.770887 11.251864 BFGS: 51 16:39:17 -681.006187 10.627239 BFGS: 52 16:39:18 -682.176432 9.980355 BFGS: 53 16:39:18 -683.278347 9.311054 BFGS: 54 16:39:18 -684.308613 8.619186 BFGS: 55 16:39:18 -685.263906 7.904656 BFGS: 56 16:39:18 -686.140926 7.167441 BFGS: 57 16:39:18 -686.936416 6.407619 BFGS: 58 16:39:18 -687.647190 5.625403 BFGS: 59 16:39:19 -688.270160 4.821196 BFGS: 60 16:39:19 -688.802391 3.995671 BFGS: 61 16:39:19 -689.241308 3.164088 BFGS: 62 16:39:19 -689.586013 2.309061 BFGS: 63 16:39:19 -689.834942 1.447840 BFGS: 64 16:39:20 -689.986258 1.112160 BFGS: 65 16:39:20 -690.044441 1.342478 BFGS: 66 16:39:20 -690.060199 1.274227 BFGS: 67 16:39:20 -690.102546 0.889450 BFGS: 68 16:39:20 -690.128384 0.380083 BFGS: 69 16:39:21 -690.133953 0.113827 BFGS: 70 16:39:21 -690.134312 0.052476 BFGS: 71 16:39:21 -690.134370 0.020700 BFGS: 72 16:39:21 -690.134378 0.009236 BFGS: 73 16:39:21 -690.134380 0.001003 BFGS: 74 16:39:21 -690.134381 0.000234 BFGS: 75 16:39:22 -690.134381 0.000030 BFGS: 76 16:39:22 -690.134381 0.000001 BFGS: 77 16:39:22 -690.134381 0.000000 BFGS: 78 16:39:22 -690.134381 0.000000 Minimization converged after 78 steps. Maximum force component: 3.0379452756355133e-09 eV/Angstrom Maximum stress component: 2.4737205692685003e-10 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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[1.59863647e-01 2.88805612e-33 2.50000000e-01] [1.00000000e+00 1.59863647e-01 2.50000000e-01] [8.40136353e-01 8.40136353e-01 2.50000000e-01] [8.26530314e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 4.93196980e-01 5.83333333e-01] [5.06803020e-01 1.73469686e-01 5.83333333e-01] [4.93196980e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 8.26530314e-01 9.16666667e-01] [1.73469686e-01 5.06803020e-01 9.16666667e-01] [8.40136353e-01 4.56302751e-31 7.50000000e-01] [1.00000000e+00 8.40136353e-01 7.50000000e-01] [1.59863647e-01 1.59863647e-01 7.50000000e-01] [5.06803020e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 1.73469686e-01 8.33333333e-02] [8.26530314e-01 4.93196980e-01 8.33333333e-02] [1.73469686e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 5.06803020e-01 4.16666667e-01] [4.93196980e-01 8.26530314e-01 4.16666667e-01] [1.00000000e+00 5.02323210e-31 8.93372110e-01] [0.00000000e+00 3.78402142e-31 6.06627890e-01] [6.66666667e-01 3.33333333e-01 2.26705443e-01] [6.66666667e-01 3.33333333e-01 9.39961224e-01] [3.33333333e-01 6.66666667e-01 5.60038776e-01] [3.33333333e-01 6.66666667e-01 2.73294557e-01] [0.00000000e+00 0.00000000e+00 1.06627890e-01] [1.00000000e+00 1.00220859e-16 3.93372110e-01] [6.66666667e-01 3.33333333e-01 4.39961224e-01] [6.66666667e-01 3.33333333e-01 7.26705443e-01] [3.33333333e-01 6.66666667e-01 7.73294557e-01] [3.33333333e-01 6.66666667e-01 6.00387764e-02]] cellpar = Cell([[4.729544219073861, 3.50118553429357e-17, 1.7889697031642753e-31], [-2.3647721095369305, 4.095905442039789, 2.9203245036095357e-31], [4.663241364363553e-31, -1.3661936450276312e-30, 13.837491209798877]]) forces = [[ 2.64363204e-09 1.95774513e-26 -1.21287287e-30] [-1.32181602e-09 2.28945251e-09 4.12376776e-29] [-1.32181602e-09 -2.28945251e-09 1.21287287e-29] [ 2.64363204e-09 1.95673990e-26 -1.45544745e-29] [-1.32181602e-09 2.28945251e-09 1.21287287e-29] [-1.32181602e-09 -2.28945251e-09 1.69802202e-29] [ 2.64363204e-09 1.95731432e-26 9.99964777e-41] [-1.32181602e-09 2.28945251e-09 3.88119319e-29] [-1.32181602e-09 -2.28945251e-09 -2.63231307e-40] [-2.64363204e-09 -1.95760153e-26 -9.70298297e-30] [ 1.32181602e-09 -2.28945251e-09 4.85149149e-30] [ 1.32181602e-09 2.28945251e-09 1.45544745e-29] [-2.64363204e-09 -1.95717072e-26 -4.36634234e-29] [ 1.32181602e-09 -2.28945251e-09 4.60891691e-29] [ 1.32181602e-09 2.28945251e-09 -2.18317117e-29] [-2.64363204e-09 -1.95731432e-26 -9.70298297e-30] [ 1.32181602e-09 -2.28945251e-09 -2.42574574e-30] [ 1.32181602e-09 2.28945251e-09 1.94059659e-29] [-5.28551609e-30 2.51307752e-30 3.03794528e-09] [ 4.14550282e-30 -4.30813290e-30 -3.03794528e-09] [-8.29100563e-31 1.43604430e-30 3.03794528e-09] [ 4.14550282e-30 -2.87208860e-30 -3.03794528e-09] [-8.29100563e-31 1.43604430e-30 3.03794528e-09] [ 3.31640225e-30 -5.74417720e-30 -3.03794528e-09] [ 4.14550282e-30 -1.43604430e-30 -3.03794528e-09] [-1.65820113e-30 -2.87208860e-30 3.03794528e-09] [-4.14550282e-31 -3.59011075e-30 -3.03794528e-09] [ 1.65820113e-30 -2.87208860e-30 3.03794528e-09] [ 8.29100563e-31 -1.43604430e-30 -3.03794528e-09] [ 1.02378566e-40 -5.74417720e-30 3.03794528e-09]] stress = [-1.91755813e-10 -1.91755813e-10 -2.47372057e-10 2.52735756e-39 8.89898686e-40 -3.16375231e-26] energy per atom = -23.004479354883646 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0