element(s): ['Al', 'Mn'] AFLOW prototype label: A6B_oC28_63_efg_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.558', '0.85522625', '1.1647526', '0.45683708', '0.3269072', '0.14053222', '0.10014669', '0.81687291', '0.78577912'] model name: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Mn'] representative atom coordinates = [[0.3269072 0. 0. ] [0. 0.14053222 0.10014669] [0.31687291 0.28577912 0.25 ] [0. 0.45683708 0.25 ]] spacegroup = 63 cell = [[7.558, 0, 0], [0, 6.4638, 0], [0, 0, 8.8032]] ========================================= Step Time Energy fmax BFGS: 0 16:53:51 -129.300771 0.206273 BFGS: 1 16:53:51 -129.311102 0.201602 BFGS: 2 16:53:51 -129.361242 0.159767 BFGS: 3 16:53:51 -129.364077 0.154066 BFGS: 4 16:53:51 -129.372767 0.135921 BFGS: 5 16:53:51 -129.379145 0.123663 BFGS: 6 16:53:51 -129.383866 0.124655 BFGS: 7 16:53:52 -129.386147 0.129810 BFGS: 8 16:53:52 -129.388675 0.131749 BFGS: 9 16:53:52 -129.392610 0.134146 BFGS: 10 16:53:52 -129.397761 0.139326 BFGS: 11 16:53:52 -129.402836 0.147231 BFGS: 12 16:53:52 -129.407252 0.155326 BFGS: 13 16:53:52 -129.411478 0.162465 BFGS: 14 16:53:52 -129.415947 0.167092 BFGS: 15 16:53:52 -129.420959 0.167267 BFGS: 16 16:53:52 -129.426469 0.160798 BFGS: 17 16:53:52 -129.432157 0.167441 BFGS: 18 16:53:52 -129.438244 0.159796 BFGS: 19 16:53:53 -129.444612 0.141906 BFGS: 20 16:53:53 -129.450996 0.118344 BFGS: 21 16:53:53 -129.457088 0.109177 BFGS: 22 16:53:53 -129.462600 0.105612 BFGS: 23 16:53:53 -129.467305 0.096626 BFGS: 24 16:53:53 -129.471087 0.098210 BFGS: 25 16:53:53 -129.473850 0.098638 BFGS: 26 16:53:54 -129.475668 0.097803 BFGS: 27 16:53:54 -129.477497 0.095189 BFGS: 28 16:53:54 -129.478423 0.091991 BFGS: 29 16:53:54 -129.479357 0.086390 BFGS: 30 16:53:55 -129.480459 0.077139 BFGS: 31 16:53:55 -129.481624 0.064776 BFGS: 32 16:53:55 -129.482425 0.055218 BFGS: 33 16:53:55 -129.482905 0.050202 BFGS: 34 16:53:56 -129.483366 0.046010 BFGS: 35 16:53:56 -129.484072 0.038483 BFGS: 36 16:53:56 -129.484957 0.027353 BFGS: 37 16:53:56 -129.485631 0.027640 BFGS: 38 16:53:57 -129.485872 0.028225 BFGS: 39 16:53:57 -129.485932 0.028409 BFGS: 40 16:53:57 -129.485984 0.028291 BFGS: 41 16:53:58 -129.486112 0.027333 BFGS: 42 16:53:58 -129.486374 0.024232 BFGS: 43 16:53:59 -129.486835 0.021198 BFGS: 44 16:53:59 -129.487323 0.016929 BFGS: 45 16:53:59 -129.487556 0.006883 BFGS: 46 16:53:59 -129.487597 0.001381 BFGS: 47 16:54:00 -129.487599 0.000127 BFGS: 48 16:54:00 -129.487599 0.000025 BFGS: 49 16:54:00 -129.487599 0.000006 BFGS: 50 16:54:00 -129.487599 0.000001 BFGS: 51 16:54:00 -129.487599 0.000000 BFGS: 52 16:54:01 -129.487599 0.000000 Minimization converged after 52 steps. Maximum force component: 9.170269784631494e-09 eV/Angstrom Maximum stress component: 1.3328192200607152e-10 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', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[3.22533116e-01 3.59760046e-35 1.56459747e-35] [6.77466884e-01 0.00000000e+00 5.00000000e-01] [8.22533116e-01 5.00000000e-01 1.59042362e-35] [1.77466884e-01 5.00000000e-01 5.00000000e-01] [6.77466884e-01 0.00000000e+00 0.00000000e+00] [3.22533116e-01 0.00000000e+00 5.00000000e-01] [1.77466884e-01 5.00000000e-01 0.00000000e+00] [8.22533116e-01 5.00000000e-01 5.00000000e-01] [1.17515007e-16 1.52327445e-01 9.42892355e-02] [1.17515007e-16 8.47672555e-01 5.94289235e-01] [1.17515007e-16 1.52327445e-01 4.05710765e-01] [1.17515007e-16 8.47672555e-01 9.05710765e-01] [5.00000000e-01 6.52327445e-01 9.42892355e-02] [5.00000000e-01 3.47672555e-01 5.94289235e-01] [5.00000000e-01 6.52327445e-01 4.05710765e-01] [5.00000000e-01 3.47672555e-01 9.05710765e-01] [3.17486150e-01 2.88770242e-01 2.50000000e-01] [6.82513850e-01 7.11229758e-01 7.50000000e-01] [6.82513850e-01 2.88770242e-01 2.50000000e-01] [3.17486150e-01 7.11229758e-01 7.50000000e-01] [8.17486150e-01 7.88770242e-01 2.50000000e-01] [1.82513850e-01 2.11229758e-01 7.50000000e-01] [1.82513850e-01 7.88770242e-01 2.50000000e-01] [8.17486150e-01 2.11229758e-01 7.50000000e-01] [1.17515007e-16 4.63631744e-01 2.50000000e-01] [1.17515007e-16 5.36368256e-01 7.50000000e-01] [5.00000000e-01 9.63631744e-01 2.50000000e-01] [5.00000000e-01 3.63682564e-02 7.50000000e-01]] cellpar = Cell([[7.583651320711261, -5.532757463717181e-38, 0.0], [1.6305687653708148e-37, 6.658028372578087, 0.0], [0.0, 0.0, 8.558099775597777]]) forces = [[-5.18349695e-09 -2.56457924e-33 0.00000000e+00] [ 5.18349695e-09 -3.78169172e-47 -2.63716810e-32] [-5.18349695e-09 -3.20572405e-34 0.00000000e+00] [ 5.18349695e-09 -3.78169172e-47 0.00000000e+00] [ 5.18349695e-09 -2.56457924e-33 0.00000000e+00] [-5.18349695e-09 3.78169172e-47 2.63716810e-32] [ 5.18349695e-09 -3.78169172e-47 -2.63716810e-32] [-5.18349695e-09 3.78169172e-47 0.00000000e+00] [-3.12305346e-47 -1.27522242e-09 -7.73282053e-09] [ 3.12305346e-47 1.27522242e-09 -7.73282053e-09] [-3.12305346e-47 -1.27522242e-09 7.73282053e-09] [ 3.12305346e-47 1.27522242e-09 7.73282053e-09] [-3.12305346e-47 -1.27522242e-09 -7.73282053e-09] [ 3.12305346e-47 1.27522242e-09 -7.73282053e-09] [-3.12305346e-47 -1.27522242e-09 7.73282053e-09] [ 3.12305346e-47 1.27522242e-09 7.73282053e-09] [-9.17026978e-09 -9.88991513e-10 0.00000000e+00] [ 9.17026978e-09 9.88991513e-10 -1.97787607e-32] [ 9.17026978e-09 -9.88991513e-10 0.00000000e+00] [-9.17026978e-09 9.88991513e-10 1.31858405e-32] [-9.17026978e-09 -9.88991513e-10 0.00000000e+00] [ 9.17026978e-09 9.88991513e-10 -1.64823006e-32] [ 9.17026978e-09 -9.88991513e-10 0.00000000e+00] [-9.17026978e-09 9.88991513e-10 -6.59292025e-33] [-1.16844649e-32 7.02807091e-09 0.00000000e+00] [ 1.16844649e-32 -7.02807091e-09 7.91150430e-32] [ 1.72119316e-46 7.02807091e-09 0.00000000e+00] [-1.72119316e-46 -7.02807091e-09 7.91150430e-32]] stress = [-1.33281922e-10 -7.79122586e-11 -1.02402013e-10 0.00000000e+00 0.00000000e+00 1.79337652e-48] energy per atom = -4.54225152734128 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0