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 16:04:51 -417.765327 0.3307 BFGS: 1 16:04:51 -417.811980 0.3274 BFGS: 2 16:04:51 -418.036580 0.2754 BFGS: 3 16:04:51 -418.051262 0.2692 BFGS: 4 16:04:51 -418.135280 0.2358 BFGS: 5 16:04:51 -418.187315 0.2060 BFGS: 6 16:04:51 -418.209427 0.1870 BFGS: 7 16:04:51 -418.224419 0.1753 BFGS: 8 16:04:51 -418.248400 0.1553 BFGS: 9 16:04:51 -418.266515 0.1375 BFGS: 10 16:04:51 -418.277728 0.1247 BFGS: 11 16:04:51 -418.283166 0.1179 BFGS: 12 16:04:51 -418.288072 0.1104 BFGS: 13 16:04:51 -418.293457 0.0996 BFGS: 14 16:04:51 -418.297479 0.0892 BFGS: 15 16:04:51 -418.300033 0.0824 BFGS: 16 16:04:51 -418.302809 0.0756 BFGS: 17 16:04:51 -418.307508 0.0662 BFGS: 18 16:04:51 -418.313746 0.0646 BFGS: 19 16:04:51 -418.318724 0.0429 BFGS: 20 16:04:51 -418.320870 0.0356 BFGS: 21 16:04:51 -418.321831 0.0280 BFGS: 22 16:04:51 -418.322884 0.0262 BFGS: 23 16:04:51 -418.324064 0.0203 BFGS: 24 16:04:51 -418.324921 0.0246 BFGS: 25 16:04:51 -418.325399 0.0225 BFGS: 26 16:04:51 -418.325747 0.0209 BFGS: 27 16:04:51 -418.326069 0.0216 BFGS: 28 16:04:51 -418.326275 0.0211 BFGS: 29 16:04:51 -418.326372 0.0202 BFGS: 30 16:04:51 -418.326436 0.0196 BFGS: 31 16:04:51 -418.326511 0.0190 BFGS: 32 16:04:51 -418.326583 0.0187 BFGS: 33 16:04:52 -418.326640 0.0188 BFGS: 34 16:04:52 -418.326690 0.0189 BFGS: 35 16:04:52 -418.326752 0.0188 BFGS: 36 16:04:52 -418.326826 0.0181 BFGS: 37 16:04:52 -418.326889 0.0170 BFGS: 38 16:04:52 -418.326936 0.0159 BFGS: 39 16:04:52 -418.326985 0.0148 BFGS: 40 16:04:52 -418.327059 0.0134 BFGS: 41 16:04:52 -418.327162 0.0117 BFGS: 42 16:04:52 -418.327268 0.0102 BFGS: 43 16:04:52 -418.327356 0.0092 BFGS: 44 16:04:52 -418.327435 0.0084 BFGS: 45 16:04:52 -418.327526 0.0072 BFGS: 46 16:04:52 -418.327616 0.0058 BFGS: 47 16:04:52 -418.327686 0.0072 BFGS: 48 16:04:52 -418.327738 0.0077 BFGS: 49 16:04:52 -418.327790 0.0062 BFGS: 50 16:04:52 -418.327838 0.0038 BFGS: 51 16:04:52 -418.327864 0.0022 BFGS: 52 16:04:52 -418.327871 0.0017 BFGS: 53 16:04:52 -418.327874 0.0018 BFGS: 54 16:04:52 -418.327877 0.0016 BFGS: 55 16:04:52 -418.327880 0.0010 BFGS: 56 16:04:52 -418.327882 0.0004 BFGS: 57 16:04:52 -418.327882 0.0001 BFGS: 58 16:04:52 -418.327882 0.0001 BFGS: 59 16:04:52 -418.327882 0.0001 BFGS: 60 16:04:52 -418.327882 0.0001 BFGS: 61 16:04:52 -418.327882 0.0001 BFGS: 62 16:04:52 -418.327882 0.0000 BFGS: 63 16:04:52 -418.327882 0.0000 BFGS: 64 16:04:52 -418.327882 0.0000 BFGS: 65 16:04:52 -418.327882 0.0000 BFGS: 66 16:04:52 -418.327882 0.0000 BFGS: 67 16:04:52 -418.327882 0.0000 Minimization converged after 67 steps. Maximum force component: 1.3578079037665934e-09 eV/Angstrom Maximum stress component: 5.0362994468803026e-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 = [[3.11358674e-33 1.64132030e-32 4.79342564e-33] [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([[15.61699745456486, 1.422729949686111e-14, 1.5418621358879315e-31], [-7.808498727282441, 13.52471652649004, -9.532775086298628e-32], [7.36643754050271e-30, -7.037510810695213e-33, 5.261287106338326]]) forces = [[ 8.55530469e-32 -1.48182224e-31 1.04444911e-63] [ 3.42212187e-31 3.11760010e-46 -5.76447737e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.08667712e-10 1.25614885e-10 3.13277681e-10] [ 1.45548175e-10 -5.03326603e-10 3.13277681e-10] [ 3.63119538e-10 3.77711718e-10 3.13277681e-10] [-5.08667712e-10 1.25614885e-10 3.13277681e-10] [ 1.45548175e-10 -5.03326603e-10 3.13277681e-10] [ 3.63119538e-10 3.77711718e-10 3.13277681e-10] [-5.08667712e-10 1.25614885e-10 3.13277681e-10] [ 1.45548175e-10 -5.03326603e-10 3.13277681e-10] [ 3.63119538e-10 3.77711718e-10 3.13277681e-10] [ 5.08667712e-10 -1.25614885e-10 -3.13277681e-10] [-1.45548175e-10 5.03326603e-10 -3.13277681e-10] [-3.63119538e-10 -3.77711718e-10 -3.13277681e-10] [ 5.08667712e-10 -1.25614885e-10 -3.13277681e-10] [-1.45548175e-10 5.03326603e-10 -3.13277681e-10] [-3.63119538e-10 -3.77711718e-10 -3.13277681e-10] [ 5.08667712e-10 -1.25614885e-10 -3.13277681e-10] [-1.45548175e-10 5.03326603e-10 -3.13277681e-10] [-3.63119538e-10 -3.77711718e-10 -3.13277681e-10] [ 4.25769145e-10 1.27966786e-09 -8.08501591e-10] [-1.32110945e-09 -2.71107036e-10 -8.08501591e-10] [ 8.95340306e-10 -1.00856083e-09 -8.08501591e-10] [ 4.25769145e-10 1.27966786e-09 -8.08501591e-10] [-1.32110945e-09 -2.71107036e-10 -8.08501591e-10] [ 8.95340306e-10 -1.00856083e-09 -8.08501591e-10] [ 4.25769145e-10 1.27966786e-09 -8.08501591e-10] [-1.32110945e-09 -2.71107036e-10 -8.08501591e-10] [ 8.95340306e-10 -1.00856083e-09 -8.08501591e-10] [-4.25769145e-10 -1.27966786e-09 8.08501591e-10] [ 1.32110945e-09 2.71107036e-10 8.08501591e-10] [-8.95340306e-10 1.00856083e-09 8.08501591e-10] [-4.25769145e-10 -1.27966786e-09 8.08501591e-10] [ 1.32110945e-09 2.71107036e-10 8.08501591e-10] [-8.95340306e-10 1.00856083e-09 8.08501591e-10] [-4.25769145e-10 -1.27966786e-09 8.08501591e-10] [ 1.32110945e-09 2.71107036e-10 8.08501591e-10] [-8.95340306e-10 1.00856083e-09 8.08501591e-10] [-8.55530469e-32 4.44546672e-31 -1.72934321e-31] [ 3.42212187e-31 5.92728896e-31 2.88223869e-31] [-3.42212187e-31 5.92728896e-31 -2.30579095e-31] [-4.38330171e-10 1.27287303e-10 1.15179850e-09] [ 1.08931047e-10 -4.43248715e-10 1.15179850e-09] [ 3.29399123e-10 3.15961411e-10 1.15179850e-09] [-4.38330171e-10 1.27287303e-10 1.15179850e-09] [ 1.08931047e-10 -4.43248715e-10 1.15179850e-09] [ 3.29399123e-10 3.15961411e-10 1.15179850e-09] [-4.38330171e-10 1.27287303e-10 1.15179850e-09] [ 1.08931047e-10 -4.43248715e-10 1.15179850e-09] [ 3.29399123e-10 3.15961411e-10 1.15179850e-09] [ 4.38330171e-10 -1.27287303e-10 -1.15179850e-09] [-1.08931047e-10 4.43248715e-10 -1.15179850e-09] [-3.29399123e-10 -3.15961411e-10 -1.15179850e-09] [ 4.38330171e-10 -1.27287303e-10 -1.15179850e-09] [-1.08931047e-10 4.43248715e-10 -1.15179850e-09] [-3.29399123e-10 -3.15961411e-10 -1.15179850e-09] [ 4.38330171e-10 -1.27287303e-10 -1.15179850e-09] [-1.08931047e-10 4.43248715e-10 -1.15179850e-09] [-3.29399123e-10 -3.15961411e-10 -1.15179850e-09] [ 1.11244634e-11 -1.35780790e-09 -1.39717441e-10] [ 1.17033391e-09 6.88538020e-10 -1.39717441e-10] [-1.18145837e-09 6.69269884e-10 -1.39717441e-10] [ 1.11244634e-11 -1.35780790e-09 -1.39717441e-10] [ 1.17033391e-09 6.88538020e-10 -1.39717441e-10] [-1.18145837e-09 6.69269884e-10 -1.39717441e-10] [ 1.11244634e-11 -1.35780790e-09 -1.39717441e-10] [ 1.17033391e-09 6.88538020e-10 -1.39717441e-10] [-1.18145837e-09 6.69269884e-10 -1.39717441e-10] [-1.11244634e-11 1.35780790e-09 1.39717441e-10] [-1.17033391e-09 -6.88538020e-10 1.39717441e-10] [ 1.18145837e-09 -6.69269884e-10 1.39717441e-10] [-1.11244634e-11 1.35780790e-09 1.39717441e-10] [-1.17033391e-09 -6.88538020e-10 1.39717441e-10] [ 1.18145837e-09 -6.69269884e-10 1.39717441e-10] [-1.11244634e-11 1.35780790e-09 1.39717441e-10] [-1.17033391e-09 -6.88538020e-10 1.39717441e-10] [ 1.18145837e-09 -6.69269884e-10 1.39717441e-10]] stress = [-5.03629945e-11 -5.03629945e-11 -3.50208354e-11 -1.45402732e-41 6.58628303e-41 -6.98470883e-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