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 18:11:09 -456.807741 17.2023 BFGS: 1 18:11:09 -463.734082 16.5384 BFGS: 2 18:11:09 -470.565469 14.4129 BFGS: 3 18:11:09 -476.617304 13.5483 BFGS: 4 18:11:09 -483.189355 13.1557 BFGS: 5 18:11:10 -491.725643 13.4213 BFGS: 6 18:11:10 -501.441698 14.1273 BFGS: 7 18:11:10 -511.278535 14.0908 BFGS: 8 18:11:10 -521.673299 13.5788 BFGS: 9 18:11:10 -532.392189 12.7868 BFGS: 10 18:11:10 -542.780737 11.8156 BFGS: 11 18:11:10 -553.339190 10.0592 BFGS: 12 18:11:10 -562.591692 12.4415 BFGS: 13 18:11:10 -571.522083 14.6236 BFGS: 14 18:11:10 -581.819148 17.0637 BFGS: 15 18:11:10 -592.622609 19.4185 BFGS: 16 18:11:10 -604.058635 21.3692 BFGS: 17 18:11:10 -616.135501 22.4195 BFGS: 18 18:11:10 -625.080172 21.1159 BFGS: 19 18:11:10 -625.498195 18.3257 BFGS: 20 18:11:10 -627.626527 20.0249 BFGS: 21 18:11:10 -629.328566 20.3123 BFGS: 22 18:11:10 -631.058106 20.4018 BFGS: 23 18:11:10 -632.848283 20.4071 BFGS: 24 18:11:10 -634.685703 20.3600 BFGS: 25 18:11:10 -636.556555 20.2741 BFGS: 26 18:11:10 -638.450164 20.1569 BFGS: 27 18:11:10 -640.358392 20.0126 BFGS: 28 18:11:10 -642.275532 19.8526 BFGS: 29 18:11:10 -644.195662 19.6620 BFGS: 30 18:11:10 -646.114448 19.4504 BFGS: 31 18:11:10 -648.028169 19.2188 BFGS: 32 18:11:10 -649.933497 18.9678 BFGS: 33 18:11:10 -651.827772 18.7072 BFGS: 34 18:11:10 -653.708859 18.4234 BFGS: 35 18:11:11 -655.573205 18.1158 BFGS: 36 18:11:11 -657.419089 17.7902 BFGS: 37 18:11:11 -659.243177 17.4463 BFGS: 38 18:11:11 -661.043542 17.0960 BFGS: 39 18:11:11 -662.815543 16.7149 BFGS: 40 18:11:11 -664.558532 16.3151 BFGS: 41 18:11:11 -666.269542 15.8963 BFGS: 42 18:11:11 -667.945811 15.4582 BFGS: 43 18:11:11 -669.584594 15.0006 BFGS: 44 18:11:11 -671.184068 14.5369 BFGS: 45 18:11:11 -672.739373 14.0391 BFGS: 46 18:11:11 -674.249257 13.5211 BFGS: 47 18:11:11 -675.710505 12.9845 BFGS: 48 18:11:11 -677.119877 12.4362 BFGS: 49 18:11:11 -678.474274 11.8547 BFGS: 50 18:11:11 -679.770887 11.2519 BFGS: 51 18:11:11 -681.006187 10.6272 BFGS: 52 18:11:11 -682.176432 9.9804 BFGS: 53 18:11:11 -683.278347 9.3111 BFGS: 54 18:11:11 -684.308613 8.6192 BFGS: 55 18:11:11 -685.263906 7.9047 BFGS: 56 18:11:11 -686.140926 7.1674 BFGS: 57 18:11:11 -686.936416 6.4076 BFGS: 58 18:11:11 -687.647190 5.6254 BFGS: 59 18:11:11 -688.270160 4.8212 BFGS: 60 18:11:11 -688.802391 3.9957 BFGS: 61 18:11:11 -689.241308 3.1641 BFGS: 62 18:11:11 -689.586013 2.3091 BFGS: 63 18:11:11 -689.834942 1.4478 BFGS: 64 18:11:12 -689.986258 1.1122 BFGS: 65 18:11:12 -690.044441 1.3425 BFGS: 66 18:11:12 -690.060199 1.2742 BFGS: 67 18:11:12 -690.102546 0.8894 BFGS: 68 18:11:12 -690.128384 0.3801 BFGS: 69 18:11:12 -690.133953 0.1138 BFGS: 70 18:11:12 -690.134312 0.0525 BFGS: 71 18:11:12 -690.134370 0.0207 BFGS: 72 18:11:12 -690.134378 0.0092 BFGS: 73 18:11:12 -690.134380 0.0010 BFGS: 74 18:11:12 -690.134381 0.0002 BFGS: 75 18:11:12 -690.134381 0.0000 BFGS: 76 18:11:12 -690.134381 0.0000 BFGS: 77 18:11:12 -690.134381 0.0000 BFGS: 78 18:11:12 -690.134381 0.0000 Minimization converged after 78 steps. Maximum force component: 3.0381525367417588e-09 eV/Angstrom Maximum stress component: 2.473732665825639e-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 0.00000000e+00 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 4.44245354e-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 5.00591786e-31 8.93372110e-01] [0.00000000e+00 3.85337985e-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([[4.7295442190738655, 5.688779834609814e-17, 1.789161004952374e-31], [-2.3647721095369327, 4.095905442039791, 2.9206267609924915e-31], [4.6638079451868225e-31, -1.3660841089576748e-30, 13.837491209798875]]) forces = [[ 2.64346606e-09 3.17989516e-26 -9.09654653e-30] [-1.32173303e-09 2.28930876e-09 1.24319469e-29] [-1.32173303e-09 -2.28930876e-09 -6.67080079e-30] [ 2.64346606e-09 3.17903353e-26 1.33416016e-29] [-1.32173303e-09 2.28930876e-09 2.18317117e-29] [-1.32173303e-09 -2.28930876e-09 -1.69802202e-29] [ 2.64346606e-09 3.17975156e-26 -9.70298297e-30] [-1.32173303e-09 2.28930876e-09 1.07642467e-29] [-1.32173303e-09 -2.28930876e-09 3.03218218e-29] [-2.64346606e-09 -3.17989516e-26 -9.70298297e-30] [ 1.32173303e-09 -2.28930876e-09 -1.94059659e-29] [ 1.32173303e-09 2.28930876e-09 1.94059659e-29] [-2.64346606e-09 -3.17989516e-26 2.66832032e-29] [ 1.32173303e-09 -2.28930876e-09 -2.42574574e-30] [ 1.32173303e-09 2.28930876e-09 4.36634234e-29] [-2.64346606e-09 -3.17975156e-26 -1.36448198e-29] [ 1.32173303e-09 -2.28930876e-09 -1.87995295e-29] [ 1.32173303e-09 2.28930876e-09 2.00124024e-29] [ 2.07275141e-31 1.79505537e-30 3.03815254e-09] [-1.24365084e-30 -3.59011075e-30 -3.03815254e-09] [ 1.65820113e-30 -1.43604430e-30 3.03815254e-09] [-9.12010619e-30 2.87208860e-30 -3.03815254e-09] [ 3.31640225e-30 -2.99936693e-40 3.03815254e-09] [-8.29100563e-30 2.87208860e-30 -3.03815254e-09] [-1.02398351e-40 -4.30813290e-30 -3.03815254e-09] [-8.29100563e-31 -4.30813290e-30 3.03815254e-09] [-2.90185197e-30 -2.87208860e-30 -3.03815254e-09] [-1.65820113e-30 -2.87208860e-30 3.03815254e-09] [-4.14550282e-31 -2.15406645e-30 -3.03815254e-09] [-8.29100563e-31 -2.87208860e-30 3.03815254e-09]] stress = [-1.91711797e-10 -1.91711797e-10 -2.47373267e-10 2.52761501e-39 8.89985315e-40 1.42461681e-25] energy per atom = -23.004479354883628 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0