element(s): ['Al', 'Co'] AFLOW prototype label: A5B2_hP28_194_ahk_ch Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6036', '0.98991267', '0.53345102', '0.87261969', '0.19531503', '0.059205439'] model name: MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Co', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.53345102 0.06690204 0.25 ] [0.19531503 0.39063006 0.44079456] [0.33333333 0.66666667 0.25 ] [0.87261969 0.74523938 0.25 ]] spacegroup = 194 cell = [[7.6036, 0, 0], [-3.8018, 6.5849107602154, 0], [0, 0, 7.5269]] ========================================= Step Time Energy fmax BFGS: 0 15:44:41 -106.798389 1.131424 BFGS: 1 15:44:42 -106.986395 0.905347 BFGS: 2 15:44:42 -107.395680 0.418860 BFGS: 3 15:44:42 -107.527258 0.463911 BFGS: 4 15:44:42 -107.598174 0.470841 BFGS: 5 15:44:42 -107.745635 0.632873 BFGS: 6 15:44:42 -107.818641 0.490616 BFGS: 7 15:44:42 -107.899382 0.395813 BFGS: 8 15:44:42 -107.914946 0.384186 BFGS: 9 15:44:42 -107.947526 0.346866 BFGS: 10 15:44:42 -107.966578 0.314353 BFGS: 11 15:44:42 -107.985935 0.274399 BFGS: 12 15:44:42 -108.007394 0.281166 BFGS: 13 15:44:42 -108.028997 0.293090 BFGS: 14 15:44:42 -108.049888 0.266229 BFGS: 15 15:44:42 -108.068271 0.205824 BFGS: 16 15:44:42 -108.081404 0.113496 BFGS: 17 15:44:42 -108.085199 0.118905 BFGS: 18 15:44:42 -108.086232 0.113835 BFGS: 19 15:44:42 -108.087292 0.103360 BFGS: 20 15:44:42 -108.087883 0.097274 BFGS: 21 15:44:42 -108.088554 0.092813 BFGS: 22 15:44:42 -108.089322 0.090691 BFGS: 23 15:44:42 -108.090804 0.088152 BFGS: 24 15:44:42 -108.093725 0.081760 BFGS: 25 15:44:42 -108.097374 0.093077 BFGS: 26 15:44:42 -108.101065 0.092112 BFGS: 27 15:44:42 -108.104628 0.081309 BFGS: 28 15:44:42 -108.107737 0.062228 BFGS: 29 15:44:42 -108.109959 0.034930 BFGS: 30 15:44:42 -108.110692 0.004815 BFGS: 31 15:44:42 -108.110712 0.001665 BFGS: 32 15:44:42 -108.110718 0.000099 BFGS: 33 15:44:43 -108.110718 0.000023 BFGS: 34 15:44:43 -108.110718 0.000002 BFGS: 35 15:44:43 -108.110718 0.000000 BFGS: 36 15:44:43 -108.110718 0.000000 BFGS: 37 15:44:43 -108.110718 0.000000 Minimization converged after 37 steps. Maximum force component: 2.796960189525625e-09 eV/Angstrom Maximum stress component: 1.416452803918528e-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', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [8.89457826e-53 4.94407441e-53 5.00000000e-01] [5.46240568e-01 9.24811359e-02 2.50000000e-01] [9.07518864e-01 4.53759432e-01 2.50000000e-01] [5.46240568e-01 4.53759432e-01 2.50000000e-01] [4.53759432e-01 9.07518864e-01 7.50000000e-01] [9.24811359e-02 5.46240568e-01 7.50000000e-01] [4.53759432e-01 5.46240568e-01 7.50000000e-01] [1.90602938e-01 3.81205876e-01 4.29846118e-01] [6.18794124e-01 8.09397062e-01 4.29846118e-01] [1.90602938e-01 8.09397062e-01 4.29846118e-01] [8.09397062e-01 6.18794124e-01 9.29846118e-01] [3.81205876e-01 1.90602938e-01 9.29846118e-01] [8.09397062e-01 1.90602938e-01 9.29846118e-01] [3.81205876e-01 1.90602938e-01 5.70153882e-01] [8.09397062e-01 6.18794124e-01 5.70153882e-01] [8.09397062e-01 1.90602938e-01 5.70153882e-01] [6.18794124e-01 8.09397062e-01 7.01538823e-02] [1.90602938e-01 3.81205876e-01 7.01538823e-02] [1.90602938e-01 8.09397062e-01 7.01538823e-02] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [8.77517600e-01 7.55035200e-01 2.50000000e-01] [2.44964800e-01 1.22482400e-01 2.50000000e-01] [8.77517600e-01 1.22482400e-01 2.50000000e-01] [1.22482400e-01 2.44964800e-01 7.50000000e-01] [7.55035200e-01 8.77517600e-01 7.50000000e-01] [1.22482400e-01 8.77517600e-01 7.50000000e-01]] cellpar = Cell([[7.802883297885378, -4.328125535284119e-18, 3.889699421354958e-37], [-3.901441648942689, 6.757495158734038, -1.517316228482359e-36], [-9.13496640234095e-37, -1.5862819927560153e-36, 7.518235259585927]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.75349367e-25 -5.12100904e-10 1.00247661e-46] [ 4.43492392e-10 2.56050452e-10 -2.80159501e-47] [-4.43492392e-10 2.56050452e-10 -7.22317108e-47] [ 1.75349367e-25 5.12100904e-10 3.86122518e-32] [-4.43492392e-10 -2.56050452e-10 2.12367385e-32] [ 4.43492392e-10 -2.56050452e-10 -1.15836755e-32] [-9.92836909e-26 -2.79696019e-09 1.17127272e-09] [ 2.42223858e-09 1.39848009e-09 1.17127272e-09] [-2.42223858e-09 1.39848009e-09 1.17127272e-09] [ 9.92836909e-26 2.79696019e-09 1.17127272e-09] [-2.42223858e-09 -1.39848009e-09 1.17127272e-09] [ 2.42223858e-09 -1.39848009e-09 1.17127272e-09] [-2.42223858e-09 -1.39848009e-09 -1.17127272e-09] [ 9.92836909e-26 2.79696019e-09 -1.17127272e-09] [ 2.42223858e-09 -1.39848009e-09 -1.17127272e-09] [ 2.42223858e-09 1.39848009e-09 -1.17127272e-09] [-9.92836909e-26 -2.79696019e-09 -1.17127272e-09] [-2.42223858e-09 1.39848009e-09 -1.17127272e-09] [-4.00741509e-32 6.94104655e-32 -1.55853054e-68] [ 7.21334717e-32 -1.38820931e-32 6.31334421e-69] [ 1.43103041e-25 -1.00760456e-09 1.54449007e-32] [ 8.72611142e-10 5.03802278e-10 -3.08898014e-32] [-8.72611142e-10 5.03802278e-10 3.08898014e-32] [-4.22531382e-26 1.00760456e-09 -1.97246283e-46] [-8.72611142e-10 -5.03802278e-10 5.51238999e-47] [ 8.72611142e-10 -5.03802278e-10 -6.17796028e-32]] stress = [-9.22911492e-11 -9.22911492e-11 -1.41645280e-10 -9.70462585e-34 -5.60296835e-34 5.74030200e-26] energy per atom = -3.861097055952733 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0