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: EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 ==== 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 16:54:39 -140.423842 0.535752 BFGS: 1 16:54:39 -140.469207 0.475854 BFGS: 2 16:54:39 -140.661629 0.420496 BFGS: 3 16:54:39 -140.688192 0.401681 BFGS: 4 16:54:39 -140.696264 0.395542 BFGS: 5 16:54:40 -140.732653 0.360432 BFGS: 6 16:54:40 -140.749006 0.325480 BFGS: 7 16:54:40 -140.756924 0.304790 BFGS: 8 16:54:41 -140.771155 0.272422 BFGS: 9 16:54:41 -140.786544 0.239776 BFGS: 10 16:54:41 -140.802342 0.206353 BFGS: 11 16:54:41 -140.817183 0.171880 BFGS: 12 16:54:41 -140.829476 0.135928 BFGS: 13 16:54:42 -140.837708 0.098053 BFGS: 14 16:54:42 -140.840865 0.081382 BFGS: 15 16:54:42 -140.843486 0.072589 BFGS: 16 16:54:42 -140.846072 0.066020 BFGS: 17 16:54:43 -140.847708 0.061097 BFGS: 18 16:54:43 -140.849021 0.053936 BFGS: 19 16:54:43 -140.850244 0.045812 BFGS: 20 16:54:43 -140.851333 0.043923 BFGS: 21 16:54:43 -140.851993 0.046814 BFGS: 22 16:54:44 -140.852324 0.047468 BFGS: 23 16:54:44 -140.852606 0.046320 BFGS: 24 16:54:44 -140.853156 0.042915 BFGS: 25 16:54:45 -140.854381 0.045867 BFGS: 26 16:54:45 -140.856947 0.059000 BFGS: 27 16:54:45 -140.860286 0.060402 BFGS: 28 16:54:45 -140.862945 0.049586 BFGS: 29 16:54:45 -140.864862 0.016663 BFGS: 30 16:54:46 -140.865207 0.003421 BFGS: 31 16:54:46 -140.865218 0.000573 BFGS: 32 16:54:46 -140.865218 0.000110 BFGS: 33 16:54:46 -140.865218 0.000018 BFGS: 34 16:54:46 -140.865218 0.000003 BFGS: 35 16:54:46 -140.865218 0.000000 BFGS: 36 16:54:46 -140.865218 0.000000 BFGS: 37 16:54:46 -140.865218 0.000000 Minimization converged after 37 steps. Maximum force component: 4.919984345077027e-10 eV/Angstrom Maximum stress component: 9.777167980379977e-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', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 2.54020070e-53 5.00000000e-01] [5.40411780e-01 8.08235591e-02 2.50000000e-01] [9.19176441e-01 4.59588220e-01 2.50000000e-01] [5.40411780e-01 4.59588220e-01 2.50000000e-01] [4.59588220e-01 9.19176441e-01 7.50000000e-01] [8.08235591e-02 5.40411780e-01 7.50000000e-01] [4.59588220e-01 5.40411780e-01 7.50000000e-01] [1.95270987e-01 3.90541974e-01 4.40905606e-01] [6.09458026e-01 8.04729013e-01 4.40905606e-01] [1.95270987e-01 8.04729013e-01 4.40905606e-01] [8.04729013e-01 6.09458026e-01 9.40905606e-01] [3.90541974e-01 1.95270987e-01 9.40905606e-01] [8.04729013e-01 1.95270987e-01 9.40905606e-01] [3.90541974e-01 1.95270987e-01 5.59094394e-01] [8.04729013e-01 6.09458026e-01 5.59094394e-01] [8.04729013e-01 1.95270987e-01 5.59094394e-01] [6.09458026e-01 8.04729013e-01 5.90943941e-02] [1.95270987e-01 3.90541974e-01 5.90943941e-02] [1.95270987e-01 8.04729013e-01 5.90943941e-02] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [8.77389284e-01 7.54778569e-01 2.50000000e-01] [2.45221431e-01 1.22610716e-01 2.50000000e-01] [8.77389284e-01 1.22610716e-01 2.50000000e-01] [1.22610716e-01 2.45221431e-01 7.50000000e-01] [7.54778569e-01 8.77389284e-01 7.50000000e-01] [1.22610716e-01 8.77389284e-01 7.50000000e-01]] cellpar = Cell([[7.593501497735508, 1.6585421364974662e-17, 1.1847418284399368e-37], [-3.796750748867754, 6.576165200714133, 1.3493806931715319e-36], [1.0907501507792798e-36, -9.329833434675396e-37, 7.312433188053437]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.27952190e-27 -2.61681001e-10 -1.50221163e-32] [ 2.26622394e-10 1.30840500e-10 7.51105816e-33] [-2.26622394e-10 1.30840500e-10 -3.00442326e-32] [-3.27952190e-27 2.61681001e-10 6.00884653e-32] [-2.26622394e-10 -1.30840500e-10 -3.00442326e-32] [ 2.26622394e-10 -1.30840500e-10 -3.00442326e-32] [ 2.82329789e-27 1.69031260e-10 -4.08220294e-10] [-1.46385365e-10 -8.45156299e-11 -4.08220294e-10] [ 1.46385365e-10 -8.45156299e-11 -4.08220294e-10] [ 1.01013992e-26 -1.69031260e-10 -4.08220294e-10] [ 1.46385365e-10 8.45156299e-11 -4.08220294e-10] [-1.46385365e-10 8.45156299e-11 -4.08220294e-10] [ 1.46385365e-10 8.45156299e-11 4.08220294e-10] [ 1.01013992e-26 -1.69031260e-10 4.08220294e-10] [-1.46385365e-10 8.45156299e-11 4.08220294e-10] [-1.46385365e-10 -8.45156299e-11 4.08220294e-10] [ 2.82329789e-27 1.69031260e-10 4.08220294e-10] [ 1.46385365e-10 -8.45156299e-11 4.08220294e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.95798617e-26 4.91998435e-10 -1.50221163e-32] [-4.26083143e-10 -2.45999217e-10 1.50221163e-32] [ 4.26083143e-10 -2.45999217e-10 -3.00442326e-32] [ 7.88107338e-27 -4.91998435e-10 -1.05386304e-46] [ 4.26083143e-10 2.45999217e-10 -3.00442326e-32] [-4.26083143e-10 2.45999217e-10 6.00884653e-32]] stress = [ 1.10926434e-11 1.10926434e-11 -9.77716798e-11 1.70881314e-34 -6.48518100e-49 -4.76581406e-27] energy per atom = -5.030900653389566 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0