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 15:29:48 -456.807741 17.202269 BFGS: 1 15:29:49 -463.734082 16.538449 BFGS: 2 15:29:49 -470.565469 14.412851 BFGS: 3 15:29:49 -476.617304 13.548299 BFGS: 4 15:29:49 -483.189355 13.155729 BFGS: 5 15:29:49 -491.725643 13.421297 BFGS: 6 15:29:49 -501.441698 14.127255 BFGS: 7 15:29:49 -511.278535 14.090833 BFGS: 8 15:29:49 -521.673299 13.578821 BFGS: 9 15:29:50 -532.392189 12.786832 BFGS: 10 15:29:50 -542.780737 11.815645 BFGS: 11 15:29:50 -553.339190 10.059150 BFGS: 12 15:29:50 -562.591692 12.441523 BFGS: 13 15:29:50 -571.522083 14.623570 BFGS: 14 15:29:50 -581.819148 17.063722 BFGS: 15 15:29:51 -592.622609 19.418454 BFGS: 16 15:29:51 -604.058635 21.369217 BFGS: 17 15:29:51 -616.135501 22.419451 BFGS: 18 15:29:51 -625.080172 21.115915 BFGS: 19 15:29:51 -625.498195 18.325686 BFGS: 20 15:29:51 -627.626527 20.024923 BFGS: 21 15:29:51 -629.328566 20.312347 BFGS: 22 15:29:52 -631.058106 20.401796 BFGS: 23 15:29:52 -632.848283 20.407099 BFGS: 24 15:29:52 -634.685703 20.359983 BFGS: 25 15:29:52 -636.556555 20.274141 BFGS: 26 15:29:52 -638.450164 20.156880 BFGS: 27 15:29:52 -640.358392 20.012588 BFGS: 28 15:29:52 -642.275532 19.852574 BFGS: 29 15:29:52 -644.195662 19.661994 BFGS: 30 15:29:52 -646.114448 19.450423 BFGS: 31 15:29:52 -648.028169 19.218810 BFGS: 32 15:29:53 -649.933497 18.967813 BFGS: 33 15:29:53 -651.827772 18.707192 BFGS: 34 15:29:53 -653.708859 18.423389 BFGS: 35 15:29:54 -655.573205 18.115756 BFGS: 36 15:29:54 -657.419089 17.790160 BFGS: 37 15:29:54 -659.243177 17.446251 BFGS: 38 15:29:55 -661.043542 17.096044 BFGS: 39 15:29:55 -662.815543 16.714896 BFGS: 40 15:29:55 -664.558532 16.315109 BFGS: 41 15:29:55 -666.269542 15.896314 BFGS: 42 15:29:55 -667.945811 15.458222 BFGS: 43 15:29:56 -669.584594 15.000557 BFGS: 44 15:29:56 -671.184068 14.536874 BFGS: 45 15:29:56 -672.739373 14.039085 BFGS: 46 15:29:56 -674.249257 13.521103 BFGS: 47 15:29:57 -675.710505 12.984461 BFGS: 48 15:29:57 -677.119877 12.436244 BFGS: 49 15:29:57 -678.474274 11.854703 BFGS: 50 15:29:57 -679.770887 11.251864 BFGS: 51 15:29:57 -681.006187 10.627239 BFGS: 52 15:29:58 -682.176432 9.980355 BFGS: 53 15:29:58 -683.278347 9.311054 BFGS: 54 15:29:58 -684.308613 8.619186 BFGS: 55 15:29:58 -685.263906 7.904656 BFGS: 56 15:29:58 -686.140926 7.167441 BFGS: 57 15:29:58 -686.936416 6.407619 BFGS: 58 15:29:58 -687.647190 5.625403 BFGS: 59 15:29:58 -688.270160 4.821196 BFGS: 60 15:29:58 -688.802391 3.995671 BFGS: 61 15:29:58 -689.241308 3.164088 BFGS: 62 15:29:58 -689.586013 2.309061 BFGS: 63 15:29:59 -689.834942 1.447840 BFGS: 64 15:29:59 -689.986258 1.112160 BFGS: 65 15:29:59 -690.044441 1.342478 BFGS: 66 15:29:59 -690.060199 1.274227 BFGS: 67 15:29:59 -690.102546 0.889450 BFGS: 68 15:29:59 -690.128384 0.380083 BFGS: 69 15:30:00 -690.133953 0.113827 BFGS: 70 15:30:00 -690.134312 0.052476 BFGS: 71 15:30:00 -690.134370 0.020700 BFGS: 72 15:30:00 -690.134378 0.009236 BFGS: 73 15:30:00 -690.134380 0.001003 BFGS: 74 15:30:01 -690.134381 0.000234 BFGS: 75 15:30:01 -690.134381 0.000030 BFGS: 76 15:30:01 -690.134381 0.000001 BFGS: 77 15:30:01 -690.134381 0.000000 BFGS: 78 15:30:02 -690.134381 0.000000 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