element(s): ['Al', 'Pd'] AFLOW prototype label: AB_hR26_148_a2f_b2f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.732393', '0.33556832', '0.5574733', '0.84810628', '0.59879838', '0.25162269', '0.65374741', '0.096413033', '0.056906892', '0.34500705', '0.098395144', '0.75098957', '0.15501208', '0.59773116'] model name: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.88934731 0.06932761 0.66812599] [0.58436165 0.57084801 0.66726104] [0. 0. 0.5 ] [0.8901372 0.06837455 0.1667697 ] [0.58307863 0.57017978 0.16791094]] spacegroup = 148 cell = [[15.7324, 0, 0], [-7.8662, 13.624658062498, 0], [0, 0, 5.2793]] ========================================= Step Time Energy fmax BFGS: 0 13:19:07 -417.765234 0.330498 BFGS: 1 13:19:07 -417.811793 0.327259 BFGS: 2 13:19:07 -418.036500 0.275383 BFGS: 3 13:19:07 -418.051206 0.269097 BFGS: 4 13:19:08 -418.134979 0.236337 BFGS: 5 13:19:08 -418.187140 0.206420 BFGS: 6 13:19:09 -418.209276 0.185921 BFGS: 7 13:19:09 -418.224204 0.174645 BFGS: 8 13:19:09 -418.248332 0.155969 BFGS: 9 13:19:09 -418.266267 0.138079 BFGS: 10 13:19:10 -418.277434 0.125220 BFGS: 11 13:19:10 -418.282998 0.118289 BFGS: 12 13:19:10 -418.287926 0.110880 BFGS: 13 13:19:10 -418.293338 0.099885 BFGS: 14 13:19:10 -418.297420 0.089315 BFGS: 15 13:19:10 -418.300021 0.082491 BFGS: 16 13:19:11 -418.302761 0.076039 BFGS: 17 13:19:11 -418.307465 0.066203 BFGS: 18 13:19:11 -418.313670 0.064648 BFGS: 19 13:19:11 -418.318674 0.042957 BFGS: 20 13:19:12 -418.320826 0.035347 BFGS: 21 13:19:14 -418.321765 0.027964 BFGS: 22 13:19:14 -418.322784 0.025758 BFGS: 23 13:19:14 -418.323950 0.020188 BFGS: 24 13:19:15 -418.324803 0.024473 BFGS: 25 13:19:15 -418.325282 0.022441 BFGS: 26 13:19:15 -418.325625 0.020764 BFGS: 27 13:19:15 -418.325941 0.021454 BFGS: 28 13:19:16 -418.326144 0.021041 BFGS: 29 13:19:16 -418.326240 0.020238 BFGS: 30 13:19:16 -418.326304 0.019570 BFGS: 31 13:19:17 -418.326378 0.018988 BFGS: 32 13:19:17 -418.326450 0.018708 BFGS: 33 13:19:17 -418.326507 0.018741 BFGS: 34 13:19:18 -418.326556 0.018812 BFGS: 35 13:19:18 -418.326618 0.018660 BFGS: 36 13:19:18 -418.326691 0.018013 BFGS: 37 13:19:19 -418.326755 0.016937 BFGS: 38 13:19:19 -418.326802 0.015860 BFGS: 39 13:19:19 -418.326850 0.014785 BFGS: 40 13:19:19 -418.326923 0.013366 BFGS: 41 13:19:19 -418.327025 0.011633 BFGS: 42 13:19:20 -418.327132 0.010080 BFGS: 43 13:19:20 -418.327221 0.009067 BFGS: 44 13:19:21 -418.327301 0.008250 BFGS: 45 13:19:21 -418.327391 0.007077 BFGS: 46 13:19:21 -418.327480 0.005785 BFGS: 47 13:19:22 -418.327548 0.006968 BFGS: 48 13:19:23 -418.327599 0.007568 BFGS: 49 13:19:25 -418.327649 0.006199 BFGS: 50 13:19:26 -418.327698 0.003754 BFGS: 51 13:19:27 -418.327724 0.002201 BFGS: 52 13:19:28 -418.327731 0.001690 BFGS: 53 13:19:29 -418.327734 0.001744 BFGS: 54 13:19:29 -418.327737 0.001542 BFGS: 55 13:19:29 -418.327740 0.001004 BFGS: 56 13:19:29 -418.327742 0.000407 BFGS: 57 13:19:29 -418.327742 0.000136 BFGS: 58 13:19:29 -418.327742 0.000084 BFGS: 59 13:19:30 -418.327742 0.000089 BFGS: 60 13:19:30 -418.327742 0.000085 BFGS: 61 13:19:30 -418.327742 0.000061 BFGS: 62 13:19:31 -418.327742 0.000023 BFGS: 63 13:19:31 -418.327742 0.000006 BFGS: 64 13:19:32 -418.327742 0.000001 BFGS: 65 13:19:33 -418.327742 0.000000 BFGS: 66 13:19:34 -418.327742 0.000000 Minimization converged after 66 steps. Maximum force component: 2.0014837398800536e-09 eV/Angstrom Maximum stress component: 9.89777513377637e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[5.17861163e-33 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [8.94268177e-01 7.26493578e-02 6.63936631e-01] [9.27350642e-01 8.21618819e-01 6.63936631e-01] [1.78381181e-01 1.05731823e-01 6.63936631e-01] [5.60934844e-01 4.05982691e-01 9.97269964e-01] [5.94017309e-01 1.54952153e-01 9.97269964e-01] [8.45047847e-01 4.39065156e-01 9.97269964e-01] [2.27601510e-01 7.39316025e-01 3.30603298e-01] [2.60683975e-01 4.88285486e-01 3.30603298e-01] [5.11714514e-01 7.72398490e-01 3.30603298e-01] [1.05731823e-01 9.27350642e-01 3.36063369e-01] [7.26493578e-02 1.78381181e-01 3.36063369e-01] [8.21618819e-01 8.94268177e-01 3.36063369e-01] [7.72398490e-01 2.60683975e-01 6.69396702e-01] [7.39316025e-01 5.11714514e-01 6.69396702e-01] [4.88285486e-01 2.27601510e-01 6.69396702e-01] [4.39065156e-01 5.94017309e-01 2.73003580e-03] [4.05982691e-01 8.45047847e-01 2.73003580e-03] [1.54952153e-01 5.60934844e-01 2.73003580e-03] [5.83784643e-01 5.71883245e-01 6.74458618e-01] [4.28116755e-01 1.19013975e-02 6.74458618e-01] [9.88098603e-01 4.16215357e-01 6.74458618e-01] [2.50451309e-01 9.05216578e-01 7.79195106e-03] [9.47834216e-02 3.45234731e-01 7.79195106e-03] [6.54765269e-01 7.49548691e-01 7.79195106e-03] [9.17117976e-01 2.38549912e-01 3.41125284e-01] [7.61450088e-01 6.78568064e-01 3.41125284e-01] [3.21431936e-01 8.28820241e-02 3.41125284e-01] [4.16215357e-01 4.28116755e-01 3.25541382e-01] [5.71883245e-01 9.88098603e-01 3.25541382e-01] [1.19013975e-02 5.83784643e-01 3.25541382e-01] [8.28820241e-02 7.61450088e-01 6.58874716e-01] [2.38549912e-01 3.21431936e-01 6.58874716e-01] [6.78568064e-01 9.17117976e-01 6.58874716e-01] [7.49548691e-01 9.47834216e-02 9.92208049e-01] [9.05216578e-01 6.54765269e-01 9.92208049e-01] [3.45234731e-01 2.50451309e-01 9.92208049e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [8.94343877e-01 7.34504265e-02 1.62482827e-01] [9.26549573e-01 8.20893451e-01 1.62482827e-01] [1.79106549e-01 1.05656123e-01 1.62482827e-01] [5.61010544e-01 4.06783760e-01 4.95816161e-01] [5.93216240e-01 1.54226784e-01 4.95816161e-01] [8.45773216e-01 4.38989456e-01 4.95816161e-01] [2.27677211e-01 7.40117093e-01 8.29149494e-01] [2.59882907e-01 4.87560117e-01 8.29149494e-01] [5.12439883e-01 7.72322789e-01 8.29149494e-01] [1.05656123e-01 9.26549573e-01 8.37517173e-01] [7.34504265e-02 1.79106549e-01 8.37517173e-01] [8.20893451e-01 8.94343877e-01 8.37517173e-01] [7.72322789e-01 2.59882907e-01 1.70850506e-01] [7.40117093e-01 5.12439883e-01 1.70850506e-01] [4.87560117e-01 2.27677211e-01 1.70850506e-01] [4.38989456e-01 5.93216240e-01 5.04183839e-01] [4.06783760e-01 8.45773216e-01 5.04183839e-01] [1.54226784e-01 5.61010544e-01 5.04183839e-01] [5.82218652e-01 5.71654280e-01 1.73475313e-01] [4.28345720e-01 1.05643719e-02 1.73475313e-01] [9.89435628e-01 4.17781348e-01 1.73475313e-01] [2.48885319e-01 9.04987614e-01 5.06808647e-01] [9.50123864e-02 3.43897705e-01 5.06808647e-01] [6.56102295e-01 7.51114681e-01 5.06808647e-01] [9.15551986e-01 2.38320947e-01 8.40141980e-01] [7.61679053e-01 6.77231039e-01 8.40141980e-01] [3.22768961e-01 8.44480145e-02 8.40141980e-01] [4.17781348e-01 4.28345720e-01 8.26524687e-01] [5.71654280e-01 9.89435628e-01 8.26524687e-01] [1.05643719e-02 5.82218652e-01 8.26524687e-01] [8.44480145e-02 7.61679053e-01 1.59858020e-01] [2.38320947e-01 3.22768961e-01 1.59858020e-01] [6.77231039e-01 9.15551986e-01 1.59858020e-01] [7.51114681e-01 9.50123864e-02 4.93191353e-01] [9.04987614e-01 6.56102295e-01 4.93191353e-01] [3.43897705e-01 2.48885319e-01 4.93191353e-01]] cellpar = Cell([[15.617171101182128, -2.1276977071907035e-14, 1.539534700839166e-31], [-7.808585550591045, 13.524866908871907, -9.518456496804536e-32], [7.366439558732496e-30, -7.027579220718938e-33, 5.261313590758288]]) forces = [[ 1.71107996e-31 -2.96367743e-31 3.96309814e-32] [ 8.55539981e-32 -1.48183872e-31 -2.88225320e-32] [ 1.71107996e-31 -2.96367743e-31 2.88225320e-32] [ 1.34547063e-09 -1.24836001e-09 -7.70960501e-10] [ 4.08376167e-10 1.78939175e-09 -7.70960501e-10] [-1.75384680e-09 -5.41031742e-10 -7.70960501e-10] [ 1.34547063e-09 -1.24836001e-09 -7.70960501e-10] [ 4.08376167e-10 1.78939175e-09 -7.70960501e-10] [-1.75384680e-09 -5.41031742e-10 -7.70960501e-10] [ 1.34547063e-09 -1.24836001e-09 -7.70960501e-10] [ 4.08376167e-10 1.78939175e-09 -7.70960501e-10] [-1.75384680e-09 -5.41031742e-10 -7.70960501e-10] [-1.34547063e-09 1.24836001e-09 7.70960501e-10] [-4.08376167e-10 -1.78939175e-09 7.70960501e-10] [ 1.75384680e-09 5.41031742e-10 7.70960501e-10] [-1.34547063e-09 1.24836001e-09 7.70960501e-10] [-4.08376167e-10 -1.78939175e-09 7.70960501e-10] [ 1.75384680e-09 5.41031742e-10 7.70960501e-10] [-1.34547063e-09 1.24836001e-09 7.70960501e-10] [-4.08376167e-10 -1.78939175e-09 7.70960501e-10] [ 1.75384680e-09 5.41031742e-10 7.70960501e-10] [ 1.24948482e-10 -1.35449862e-09 7.40768910e-10] [ 1.11055597e-09 7.85457869e-10 7.40768910e-10] [-1.23550445e-09 5.69040750e-10 7.40768910e-10] [ 1.24948482e-10 -1.35449862e-09 7.40768910e-10] [ 1.11055597e-09 7.85457869e-10 7.40768910e-10] [-1.23550445e-09 5.69040750e-10 7.40768910e-10] [ 1.24948482e-10 -1.35449862e-09 7.40768910e-10] [ 1.11055597e-09 7.85457869e-10 7.40768910e-10] [-1.23550445e-09 5.69040750e-10 7.40768910e-10] [-1.24948482e-10 1.35449862e-09 -7.40768910e-10] [-1.11055597e-09 -7.85457869e-10 -7.40768910e-10] [ 1.23550445e-09 -5.69040750e-10 -7.40768910e-10] [-1.24948482e-10 1.35449862e-09 -7.40768910e-10] [-1.11055597e-09 -7.85457869e-10 -7.40768910e-10] [ 1.23550445e-09 -5.69040750e-10 -7.40768910e-10] [-1.24948482e-10 1.35449862e-09 -7.40768910e-10] [-1.11055597e-09 -7.85457869e-10 -7.40768910e-10] [ 1.23550445e-09 -5.69040750e-10 -7.40768910e-10] [ 6.84431985e-31 -9.32476411e-46 -4.61160511e-31] [ 8.55539981e-32 1.48183872e-31 4.89983043e-31] [ 6.84431985e-31 -9.32476411e-46 -4.61160511e-31] [ 1.78536296e-09 9.10628117e-10 3.70743992e-10] [-1.68130856e-09 1.09085562e-09 3.70743992e-10] [-1.04054399e-10 -2.00148374e-09 3.70743992e-10] [ 1.78536296e-09 9.10628117e-10 3.70743992e-10] [-1.68130856e-09 1.09085562e-09 3.70743992e-10] [-1.04054399e-10 -2.00148374e-09 3.70743992e-10] [ 1.78536296e-09 9.10628117e-10 3.70743992e-10] [-1.68130856e-09 1.09085562e-09 3.70743992e-10] [-1.04054399e-10 -2.00148374e-09 3.70743992e-10] [-1.78536296e-09 -9.10628117e-10 -3.70743992e-10] [ 1.68130856e-09 -1.09085562e-09 -3.70743992e-10] [ 1.04054399e-10 2.00148374e-09 -3.70743992e-10] [-1.78536296e-09 -9.10628117e-10 -3.70743992e-10] [ 1.68130856e-09 -1.09085562e-09 -3.70743992e-10] [ 1.04054399e-10 2.00148374e-09 -3.70743992e-10] [-1.78536296e-09 -9.10628117e-10 -3.70743992e-10] [ 1.68130856e-09 -1.09085562e-09 -3.70743992e-10] [ 1.04054399e-10 2.00148374e-09 -3.70743992e-10] [ 1.40553845e-09 -3.10561352e-10 -3.88104625e-10] [-4.33815203e-10 1.37251268e-09 -3.88104625e-10] [-9.71723244e-10 -1.06195132e-09 -3.88104625e-10] [ 1.40553845e-09 -3.10561352e-10 -3.88104625e-10] [-4.33815203e-10 1.37251268e-09 -3.88104625e-10] [-9.71723244e-10 -1.06195132e-09 -3.88104625e-10] [ 1.40553845e-09 -3.10561352e-10 -3.88104625e-10] [-4.33815203e-10 1.37251268e-09 -3.88104625e-10] [-9.71723244e-10 -1.06195132e-09 -3.88104625e-10] [-1.40553845e-09 3.10561352e-10 3.88104625e-10] [ 4.33815203e-10 -1.37251268e-09 3.88104625e-10] [ 9.71723244e-10 1.06195132e-09 3.88104625e-10] [-1.40553845e-09 3.10561352e-10 3.88104625e-10] [ 4.33815203e-10 -1.37251268e-09 3.88104625e-10] [ 9.71723244e-10 1.06195132e-09 3.88104625e-10] [-1.40553845e-09 3.10561352e-10 3.88104625e-10] [ 4.33815203e-10 -1.37251268e-09 3.88104625e-10] [ 9.71723244e-10 1.06195132e-09 3.88104625e-10]] stress = [-9.89777513e-12 -9.89777513e-12 -8.26814196e-12 -3.07943290e-33 -3.20024053e-33 -5.00058933e-28] energy per atom = -5.313091076224204 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0