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 16:05:04 -417.765234 0.3305 BFGS: 1 16:05:04 -417.811793 0.3273 BFGS: 2 16:05:04 -418.036500 0.2754 BFGS: 3 16:05:04 -418.051206 0.2691 BFGS: 4 16:05:04 -418.134979 0.2363 BFGS: 5 16:05:04 -418.187140 0.2064 BFGS: 6 16:05:04 -418.209276 0.1859 BFGS: 7 16:05:04 -418.224204 0.1746 BFGS: 8 16:05:04 -418.248332 0.1560 BFGS: 9 16:05:04 -418.266267 0.1381 BFGS: 10 16:05:04 -418.277434 0.1252 BFGS: 11 16:05:04 -418.282998 0.1183 BFGS: 12 16:05:04 -418.287926 0.1109 BFGS: 13 16:05:04 -418.293338 0.0999 BFGS: 14 16:05:04 -418.297420 0.0893 BFGS: 15 16:05:04 -418.300021 0.0825 BFGS: 16 16:05:04 -418.302761 0.0760 BFGS: 17 16:05:04 -418.307465 0.0662 BFGS: 18 16:05:04 -418.313670 0.0646 BFGS: 19 16:05:04 -418.318674 0.0430 BFGS: 20 16:05:04 -418.320826 0.0353 BFGS: 21 16:05:04 -418.321765 0.0280 BFGS: 22 16:05:04 -418.322784 0.0258 BFGS: 23 16:05:04 -418.323950 0.0202 BFGS: 24 16:05:04 -418.324803 0.0245 BFGS: 25 16:05:04 -418.325282 0.0224 BFGS: 26 16:05:04 -418.325625 0.0208 BFGS: 27 16:05:04 -418.325941 0.0215 BFGS: 28 16:05:05 -418.326144 0.0210 BFGS: 29 16:05:05 -418.326240 0.0202 BFGS: 30 16:05:05 -418.326304 0.0196 BFGS: 31 16:05:05 -418.326378 0.0190 BFGS: 32 16:05:05 -418.326450 0.0187 BFGS: 33 16:05:05 -418.326507 0.0187 BFGS: 34 16:05:05 -418.326556 0.0188 BFGS: 35 16:05:05 -418.326618 0.0187 BFGS: 36 16:05:05 -418.326691 0.0180 BFGS: 37 16:05:05 -418.326755 0.0169 BFGS: 38 16:05:05 -418.326802 0.0159 BFGS: 39 16:05:05 -418.326850 0.0148 BFGS: 40 16:05:05 -418.326923 0.0134 BFGS: 41 16:05:05 -418.327025 0.0116 BFGS: 42 16:05:05 -418.327132 0.0101 BFGS: 43 16:05:05 -418.327221 0.0091 BFGS: 44 16:05:05 -418.327301 0.0083 BFGS: 45 16:05:05 -418.327391 0.0071 BFGS: 46 16:05:05 -418.327480 0.0058 BFGS: 47 16:05:05 -418.327548 0.0070 BFGS: 48 16:05:05 -418.327599 0.0076 BFGS: 49 16:05:05 -418.327649 0.0062 BFGS: 50 16:05:05 -418.327698 0.0038 BFGS: 51 16:05:05 -418.327724 0.0022 BFGS: 52 16:05:05 -418.327731 0.0017 BFGS: 53 16:05:05 -418.327734 0.0017 BFGS: 54 16:05:05 -418.327737 0.0015 BFGS: 55 16:05:05 -418.327740 0.0010 BFGS: 56 16:05:05 -418.327742 0.0004 BFGS: 57 16:05:05 -418.327742 0.0001 BFGS: 58 16:05:05 -418.327742 0.0001 BFGS: 59 16:05:05 -418.327742 0.0001 BFGS: 60 16:05:05 -418.327742 0.0001 BFGS: 61 16:05:05 -418.327742 0.0001 BFGS: 62 16:05:05 -418.327742 0.0000 BFGS: 63 16:05:06 -418.327742 0.0000 BFGS: 64 16:05:06 -418.327742 0.0000 BFGS: 65 16:05:06 -418.327742 0.0000 BFGS: 66 16:05:06 -418.327742 0.0000 Minimization converged after 66 steps. Maximum force component: 2.0014838743498245e-09 eV/Angstrom Maximum stress component: 9.897759948445413e-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 = [[0.00000000e+00 0.00000000e+00 6.16297582e-33] [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([[15.617171101182112, -2.1121715152720423e-14, 1.5395401418276693e-31], [-7.8085855505910375, 13.524866908871921, -9.518441837042109e-32], [7.366440474668371e-30, -7.027101186494206e-33, 5.261313590758288]]) forces = [[-1.71107996e-31 2.31417991e-46 -3.45870383e-31] [ 2.56661994e-31 -1.48183872e-31 1.15290128e-31] [-6.45677433e-61 6.15933934e-64 -4.61160511e-31] [ 1.34547054e-09 -1.24836016e-09 -7.70960244e-10] [ 4.08376343e-10 1.78939175e-09 -7.70960244e-10] [-1.75384688e-09 -5.41031586e-10 -7.70960244e-10] [ 1.34547054e-09 -1.24836016e-09 -7.70960244e-10] [ 4.08376343e-10 1.78939175e-09 -7.70960244e-10] [-1.75384688e-09 -5.41031586e-10 -7.70960244e-10] [ 1.34547054e-09 -1.24836016e-09 -7.70960244e-10] [ 4.08376343e-10 1.78939175e-09 -7.70960244e-10] [-1.75384688e-09 -5.41031586e-10 -7.70960244e-10] [-1.34547054e-09 1.24836016e-09 7.70960244e-10] [-4.08376343e-10 -1.78939175e-09 7.70960244e-10] [ 1.75384688e-09 5.41031586e-10 7.70960244e-10] [-1.34547054e-09 1.24836016e-09 7.70960244e-10] [-4.08376343e-10 -1.78939175e-09 7.70960244e-10] [ 1.75384688e-09 5.41031586e-10 7.70960244e-10] [-1.34547054e-09 1.24836016e-09 7.70960244e-10] [-4.08376343e-10 -1.78939175e-09 7.70960244e-10] [ 1.75384688e-09 5.41031586e-10 7.70960244e-10] [ 1.24945190e-10 -1.35450290e-09 7.40769317e-10] [ 1.11056133e-09 7.85457158e-10 7.40769317e-10] [-1.23550652e-09 5.69045741e-10 7.40769317e-10] [ 1.24945190e-10 -1.35450290e-09 7.40769317e-10] [ 1.11056133e-09 7.85457158e-10 7.40769317e-10] [-1.23550652e-09 5.69045741e-10 7.40769317e-10] [ 1.24945190e-10 -1.35450290e-09 7.40769317e-10] [ 1.11056133e-09 7.85457158e-10 7.40769317e-10] [-1.23550652e-09 5.69045741e-10 7.40769317e-10] [-1.24945190e-10 1.35450290e-09 -7.40769317e-10] [-1.11056133e-09 -7.85457158e-10 -7.40769317e-10] [ 1.23550652e-09 -5.69045741e-10 -7.40769317e-10] [-1.24945190e-10 1.35450290e-09 -7.40769317e-10] [-1.11056133e-09 -7.85457158e-10 -7.40769317e-10] [ 1.23550652e-09 -5.69045741e-10 -7.40769317e-10] [-1.24945190e-10 1.35450290e-09 -7.40769317e-10] [-1.11056133e-09 -7.85457158e-10 -7.40769317e-10] [ 1.23550652e-09 -5.69045741e-10 -7.40769317e-10] [-1.71107996e-31 2.96367743e-31 -1.51318293e-31] [ 6.06898674e-31 -1.62076110e-31 4.61160511e-31] [-2.42129038e-61 2.30975225e-64 -1.72935192e-31] [ 1.78536247e-09 9.10629235e-10 3.70743940e-10] [-1.68130929e-09 1.09085464e-09 3.70743940e-10] [-1.04053186e-10 -2.00148387e-09 3.70743940e-10] [ 1.78536247e-09 9.10629235e-10 3.70743940e-10] [-1.68130929e-09 1.09085464e-09 3.70743940e-10] [-1.04053186e-10 -2.00148387e-09 3.70743940e-10] [ 1.78536247e-09 9.10629235e-10 3.70743940e-10] [-1.68130929e-09 1.09085464e-09 3.70743940e-10] [-1.04053186e-10 -2.00148387e-09 3.70743940e-10] [-1.78536247e-09 -9.10629235e-10 -3.70743940e-10] [ 1.68130929e-09 -1.09085464e-09 -3.70743940e-10] [ 1.04053186e-10 2.00148387e-09 -3.70743940e-10] [-1.78536247e-09 -9.10629235e-10 -3.70743940e-10] [ 1.68130929e-09 -1.09085464e-09 -3.70743940e-10] [ 1.04053186e-10 2.00148387e-09 -3.70743940e-10] [-1.78536247e-09 -9.10629235e-10 -3.70743940e-10] [ 1.68130929e-09 -1.09085464e-09 -3.70743940e-10] [ 1.04053186e-10 2.00148387e-09 -3.70743940e-10] [ 1.40553348e-09 -3.10565988e-10 -3.88103789e-10] [-4.33808706e-10 1.37251070e-09 -3.88103789e-10] [-9.71724776e-10 -1.06194471e-09 -3.88103789e-10] [ 1.40553348e-09 -3.10565988e-10 -3.88103789e-10] [-4.33808706e-10 1.37251070e-09 -3.88103789e-10] [-9.71724776e-10 -1.06194471e-09 -3.88103789e-10] [ 1.40553348e-09 -3.10565988e-10 -3.88103789e-10] [-4.33808706e-10 1.37251070e-09 -3.88103789e-10] [-9.71724776e-10 -1.06194471e-09 -3.88103789e-10] [-1.40553348e-09 3.10565988e-10 3.88103789e-10] [ 4.33808706e-10 -1.37251070e-09 3.88103789e-10] [ 9.71724776e-10 1.06194471e-09 3.88103789e-10] [-1.40553348e-09 3.10565988e-10 3.88103789e-10] [ 4.33808706e-10 -1.37251070e-09 3.88103789e-10] [ 9.71724776e-10 1.06194471e-09 3.88103789e-10] [-1.40553348e-09 3.10565988e-10 3.88103789e-10] [ 4.33808706e-10 -1.37251070e-09 3.88103789e-10] [ 9.71724776e-10 1.06194471e-09 3.88103789e-10]] stress = [-9.89775995e-12 -9.89775995e-12 -8.26813037e-12 1.84765973e-33 3.20024055e-33 -1.38653529e-27] energy per atom = -5.313091076224214 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0