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_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== 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 13:19:00 -417.765327 0.330734 BFGS: 1 13:19:00 -417.811980 0.327378 BFGS: 2 13:19:00 -418.036580 0.275351 BFGS: 3 13:19:01 -418.051262 0.269170 BFGS: 4 13:19:01 -418.135280 0.235814 BFGS: 5 13:19:02 -418.187315 0.206005 BFGS: 6 13:19:03 -418.209427 0.186979 BFGS: 7 13:19:03 -418.224419 0.175285 BFGS: 8 13:19:04 -418.248400 0.155276 BFGS: 9 13:19:04 -418.266515 0.137520 BFGS: 10 13:19:04 -418.277728 0.124703 BFGS: 11 13:19:05 -418.283166 0.117890 BFGS: 12 13:19:05 -418.288072 0.110427 BFGS: 13 13:19:05 -418.293457 0.099589 BFGS: 14 13:19:06 -418.297479 0.089203 BFGS: 15 13:19:06 -418.300033 0.082356 BFGS: 16 13:19:06 -418.302809 0.075571 BFGS: 17 13:19:07 -418.307508 0.066235 BFGS: 18 13:19:07 -418.313746 0.064649 BFGS: 19 13:19:08 -418.318724 0.042949 BFGS: 20 13:19:08 -418.320870 0.035626 BFGS: 21 13:19:09 -418.321831 0.028049 BFGS: 22 13:19:09 -418.322884 0.026215 BFGS: 23 13:19:10 -418.324064 0.020277 BFGS: 24 13:19:10 -418.324921 0.024601 BFGS: 25 13:19:10 -418.325399 0.022483 BFGS: 26 13:19:11 -418.325747 0.020938 BFGS: 27 13:19:11 -418.326069 0.021631 BFGS: 28 13:19:12 -418.326275 0.021119 BFGS: 29 13:19:12 -418.326372 0.020248 BFGS: 30 13:19:12 -418.326436 0.019557 BFGS: 31 13:19:13 -418.326511 0.018982 BFGS: 32 13:19:13 -418.326583 0.018745 BFGS: 33 13:19:13 -418.326640 0.018820 BFGS: 34 13:19:13 -418.326690 0.018911 BFGS: 35 13:19:14 -418.326752 0.018758 BFGS: 36 13:19:14 -418.326826 0.018086 BFGS: 37 13:19:14 -418.326889 0.016995 BFGS: 38 13:19:14 -418.326936 0.015920 BFGS: 39 13:19:15 -418.326985 0.014821 BFGS: 40 13:19:15 -418.327059 0.013395 BFGS: 41 13:19:15 -418.327162 0.011662 BFGS: 42 13:19:15 -418.327268 0.010151 BFGS: 43 13:19:16 -418.327356 0.009191 BFGS: 44 13:19:16 -418.327435 0.008389 BFGS: 45 13:19:16 -418.327526 0.007191 BFGS: 46 13:19:16 -418.327616 0.005783 BFGS: 47 13:19:17 -418.327686 0.007208 BFGS: 48 13:19:17 -418.327738 0.007727 BFGS: 49 13:19:17 -418.327790 0.006228 BFGS: 50 13:19:17 -418.327838 0.003767 BFGS: 51 13:19:18 -418.327864 0.002171 BFGS: 52 13:19:18 -418.327871 0.001723 BFGS: 53 13:19:18 -418.327874 0.001773 BFGS: 54 13:19:18 -418.327877 0.001551 BFGS: 55 13:19:18 -418.327880 0.000982 BFGS: 56 13:19:18 -418.327882 0.000388 BFGS: 57 13:19:19 -418.327882 0.000132 BFGS: 58 13:19:19 -418.327882 0.000085 BFGS: 59 13:19:19 -418.327882 0.000089 BFGS: 60 13:19:19 -418.327882 0.000086 BFGS: 61 13:19:19 -418.327882 0.000060 BFGS: 62 13:19:19 -418.327882 0.000019 BFGS: 63 13:19:20 -418.327882 0.000006 BFGS: 64 13:19:20 -418.327882 0.000001 BFGS: 65 13:19:21 -418.327882 0.000000 BFGS: 66 13:19:21 -418.327882 0.000000 BFGS: 67 13:19:21 -418.327882 0.000000 Minimization converged after 67 steps. Maximum force component: 1.3578131429659537e-09 eV/Angstrom Maximum stress component: 5.0363242635847745e-11 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 = [[1.36955018e-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] [8.94266973e-01 7.26484718e-02 6.63937084e-01] [9.27351528e-01 8.21618501e-01 6.63937084e-01] [1.78381499e-01 1.05733027e-01 6.63937084e-01] [5.60933640e-01 4.05981805e-01 9.97270418e-01] [5.94018195e-01 1.54951835e-01 9.97270418e-01] [8.45048165e-01 4.39066360e-01 9.97270418e-01] [2.27600307e-01 7.39315138e-01 3.30603751e-01] [2.60684862e-01 4.88285168e-01 3.30603751e-01] [5.11714832e-01 7.72399693e-01 3.30603751e-01] [1.05733027e-01 9.27351528e-01 3.36062916e-01] [7.26484718e-02 1.78381499e-01 3.36062916e-01] [8.21618501e-01 8.94266973e-01 3.36062916e-01] [7.72399693e-01 2.60684862e-01 6.69396249e-01] [7.39315138e-01 5.11714832e-01 6.69396249e-01] [4.88285168e-01 2.27600307e-01 6.69396249e-01] [4.39066360e-01 5.94018195e-01 2.72958244e-03] [4.05981805e-01 8.45048165e-01 2.72958244e-03] [1.54951835e-01 5.60933640e-01 2.72958244e-03] [5.83784906e-01 5.71883553e-01 6.74464505e-01] [4.28116447e-01 1.19013531e-02 6.74464505e-01] [9.88098647e-01 4.16215094e-01 6.74464505e-01] [2.50451572e-01 9.05216886e-01 7.79783788e-03] [9.47831140e-02 3.45234686e-01 7.79783788e-03] [6.54765314e-01 7.49548428e-01 7.79783788e-03] [9.17118239e-01 2.38550219e-01 3.41131171e-01] [7.61449781e-01 6.78568020e-01 3.41131171e-01] [3.21431980e-01 8.28817609e-02 3.41131171e-01] [4.16215094e-01 4.28116447e-01 3.25535495e-01] [5.71883553e-01 9.88098647e-01 3.25535495e-01] [1.19013531e-02 5.83784906e-01 3.25535495e-01] [8.28817609e-02 7.61449781e-01 6.58868829e-01] [2.38550219e-01 3.21431980e-01 6.58868829e-01] [6.78568020e-01 9.17118239e-01 6.58868829e-01] [7.49548428e-01 9.47831140e-02 9.92202162e-01] [9.05216886e-01 6.54765314e-01 9.92202162e-01] [3.45234686e-01 2.50451572e-01 9.92202162e-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] [8.94343322e-01 7.34505223e-02 1.62482243e-01] [9.26549478e-01 8.20892800e-01 1.62482243e-01] [1.79107200e-01 1.05656678e-01 1.62482243e-01] [5.61009989e-01 4.06783856e-01 4.95815576e-01] [5.93216144e-01 1.54226133e-01 4.95815576e-01] [8.45773867e-01 4.38990011e-01 4.95815576e-01] [2.27676656e-01 7.40117189e-01 8.29148910e-01] [2.59882811e-01 4.87559467e-01 8.29148910e-01] [5.12440533e-01 7.72323344e-01 8.29148910e-01] [1.05656678e-01 9.26549478e-01 8.37517757e-01] [7.34505223e-02 1.79107200e-01 8.37517757e-01] [8.20892800e-01 8.94343322e-01 8.37517757e-01] [7.72323344e-01 2.59882811e-01 1.70851090e-01] [7.40117189e-01 5.12440533e-01 1.70851090e-01] [4.87559467e-01 2.27676656e-01 1.70851090e-01] [4.38990011e-01 5.93216144e-01 5.04184424e-01] [4.06783856e-01 8.45773867e-01 5.04184424e-01] [1.54226133e-01 5.61009989e-01 5.04184424e-01] [5.82219413e-01 5.71654113e-01 1.73474444e-01] [4.28345887e-01 1.05653003e-02 1.73474444e-01] [9.89434700e-01 4.17780587e-01 1.73474444e-01] [2.48886080e-01 9.04987446e-01 5.06807777e-01] [9.50125536e-02 3.43898634e-01 5.06807777e-01] [6.56101366e-01 7.51113920e-01 5.06807777e-01] [9.15552747e-01 2.38320780e-01 8.40141110e-01] [7.61679220e-01 6.77231967e-01 8.40141110e-01] [3.22768033e-01 8.44472533e-02 8.40141110e-01] [4.17780587e-01 4.28345887e-01 8.26525556e-01] [5.71654113e-01 9.89434700e-01 8.26525556e-01] [1.05653003e-02 5.82219413e-01 8.26525556e-01] [8.44472533e-02 7.61679220e-01 1.59858890e-01] [2.38320780e-01 3.22768033e-01 1.59858890e-01] [6.77231967e-01 9.15552747e-01 1.59858890e-01] [7.51113920e-01 9.50125536e-02 4.93192223e-01] [9.04987446e-01 6.56101366e-01 4.93192223e-01] [3.43898634e-01 2.48886080e-01 4.93192223e-01]] cellpar = Cell([[15.616997454564864, 2.5120424636079583e-13, 1.5418624642306542e-31], [-7.808498727282649, 13.52471652648992, -9.532861595542279e-32], [7.366435434838136e-30, -7.03852366198579e-33, 5.261287106338326]]) forces = [[ 8.55530469e-31 -8.89093343e-31 -5.76447737e-31] [ 3.42212187e-31 -5.92728896e-31 2.30579095e-31] [ 6.84424375e-31 -1.18545779e-30 -5.76447737e-31] [-5.08668269e-10 1.25614823e-10 3.13278598e-10] [ 1.45548507e-10 -5.03327055e-10 3.13278598e-10] [ 3.63119762e-10 3.77712232e-10 3.13278598e-10] [-5.08668269e-10 1.25614823e-10 3.13278598e-10] [ 1.45548507e-10 -5.03327055e-10 3.13278598e-10] [ 3.63119762e-10 3.77712232e-10 3.13278598e-10] [-5.08668269e-10 1.25614823e-10 3.13278598e-10] [ 1.45548507e-10 -5.03327055e-10 3.13278598e-10] [ 3.63119762e-10 3.77712232e-10 3.13278598e-10] [ 5.08668269e-10 -1.25614823e-10 -3.13278598e-10] [-1.45548507e-10 5.03327055e-10 -3.13278598e-10] [-3.63119762e-10 -3.77712232e-10 -3.13278598e-10] [ 5.08668269e-10 -1.25614823e-10 -3.13278598e-10] [-1.45548507e-10 5.03327055e-10 -3.13278598e-10] [-3.63119762e-10 -3.77712232e-10 -3.13278598e-10] [ 5.08668269e-10 -1.25614823e-10 -3.13278598e-10] [-1.45548507e-10 5.03327055e-10 -3.13278598e-10] [-3.63119762e-10 -3.77712232e-10 -3.13278598e-10] [ 4.25765557e-10 1.27966708e-09 -8.08502717e-10] [-1.32110697e-09 -2.71109750e-10 -8.08502717e-10] [ 8.95341418e-10 -1.00855733e-09 -8.08502717e-10] [ 4.25765557e-10 1.27966708e-09 -8.08502717e-10] [-1.32110697e-09 -2.71109750e-10 -8.08502717e-10] [ 8.95341418e-10 -1.00855733e-09 -8.08502717e-10] [ 4.25765557e-10 1.27966708e-09 -8.08502717e-10] [-1.32110697e-09 -2.71109750e-10 -8.08502717e-10] [ 8.95341418e-10 -1.00855733e-09 -8.08502717e-10] [-4.25765557e-10 -1.27966708e-09 8.08502717e-10] [ 1.32110697e-09 2.71109750e-10 8.08502717e-10] [-8.95341418e-10 1.00855733e-09 8.08502717e-10] [-4.25765557e-10 -1.27966708e-09 8.08502717e-10] [ 1.32110697e-09 2.71109750e-10 8.08502717e-10] [-8.95341418e-10 1.00855733e-09 8.08502717e-10] [-4.25765557e-10 -1.27966708e-09 8.08502717e-10] [ 1.32110697e-09 2.71109750e-10 8.08502717e-10] [-8.95341418e-10 1.00855733e-09 8.08502717e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.38328127e-10 1.27286158e-10 1.15179622e-09] [ 1.08931017e-10 -4.43246372e-10 1.15179622e-09] [ 3.29397110e-10 3.15960214e-10 1.15179622e-09] [-4.38328127e-10 1.27286158e-10 1.15179622e-09] [ 1.08931017e-10 -4.43246372e-10 1.15179622e-09] [ 3.29397110e-10 3.15960214e-10 1.15179622e-09] [-4.38328127e-10 1.27286158e-10 1.15179622e-09] [ 1.08931017e-10 -4.43246372e-10 1.15179622e-09] [ 3.29397110e-10 3.15960214e-10 1.15179622e-09] [ 4.38328127e-10 -1.27286158e-10 -1.15179622e-09] [-1.08931017e-10 4.43246372e-10 -1.15179622e-09] [-3.29397110e-10 -3.15960214e-10 -1.15179622e-09] [ 4.38328127e-10 -1.27286158e-10 -1.15179622e-09] [-1.08931017e-10 4.43246372e-10 -1.15179622e-09] [-3.29397110e-10 -3.15960214e-10 -1.15179622e-09] [ 4.38328127e-10 -1.27286158e-10 -1.15179622e-09] [-1.08931017e-10 4.43246372e-10 -1.15179622e-09] [-3.29397110e-10 -3.15960214e-10 -1.15179622e-09] [ 1.11252361e-11 -1.35781314e-09 -1.39716587e-10] [ 1.17033806e-09 6.88541309e-10 -1.39716587e-10] [-1.18146329e-09 6.69271834e-10 -1.39716587e-10] [ 1.11252361e-11 -1.35781314e-09 -1.39716587e-10] [ 1.17033806e-09 6.88541309e-10 -1.39716587e-10] [-1.18146329e-09 6.69271834e-10 -1.39716587e-10] [ 1.11252361e-11 -1.35781314e-09 -1.39716587e-10] [ 1.17033806e-09 6.88541309e-10 -1.39716587e-10] [-1.18146329e-09 6.69271834e-10 -1.39716587e-10] [-1.11252361e-11 1.35781314e-09 1.39716587e-10] [-1.17033806e-09 -6.88541309e-10 1.39716587e-10] [ 1.18146329e-09 -6.69271834e-10 1.39716587e-10] [-1.11252361e-11 1.35781314e-09 1.39716587e-10] [-1.17033806e-09 -6.88541309e-10 1.39716587e-10] [ 1.18146329e-09 -6.69271834e-10 1.39716587e-10] [-1.11252361e-11 1.35781314e-09 1.39716587e-10] [-1.17033806e-09 -6.88541309e-10 1.39716587e-10] [ 1.18146329e-09 -6.69271834e-10 1.39716587e-10]] stress = [-5.03632426e-11 -5.03632426e-11 -3.50210358e-11 -1.45403629e-41 6.58631329e-41 -5.77439947e-27] energy per atom = -5.3631779800514146 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0