element(s): ['Mn', 'Pd'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5145', '0.75636957', '1.4841599', '0.83486098', '0.90227726', '0.84324685', '0.57310485', '0.92746801', '0.23477875'] model name: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Pd', 'Pd'] representative atom coordinates = [[0.83486098 0.25 0.90227726] [0.84324685 0.25 0.57310485] [0.92746801 0.25 0.23477875]] spacegroup = 62 cell = [[5.5145, 0, 0], [0, 4.171, 0], [0, 0, 8.1844]] ========================================= Step Time Energy fmax BFGS: 0 13:38:48 -46.357288 4.0528 BFGS: 1 13:38:48 -46.949750 3.7009 BFGS: 2 13:38:48 -47.515102 3.3330 BFGS: 3 13:38:48 -48.058159 2.9584 BFGS: 4 13:38:48 -48.583778 2.5859 BFGS: 5 13:38:48 -49.095751 2.2219 BFGS: 6 13:38:48 -49.596065 2.0182 BFGS: 7 13:38:48 -50.084391 2.0569 BFGS: 8 13:38:48 -50.558206 2.0709 BFGS: 9 13:38:48 -51.013741 2.0502 BFGS: 10 13:38:48 -51.446838 1.9883 BFGS: 11 13:38:48 -51.854031 1.8839 BFGS: 12 13:38:48 -52.233800 1.7394 BFGS: 13 13:38:48 -52.587127 1.6324 BFGS: 14 13:38:48 -52.918196 1.9764 BFGS: 15 13:38:48 -53.233474 2.2853 BFGS: 16 13:38:48 -53.542004 2.5418 BFGS: 17 13:38:48 -53.853330 2.7350 BFGS: 18 13:38:48 -54.177964 2.8498 BFGS: 19 13:38:48 -54.525085 2.8614 BFGS: 20 13:38:48 -54.848725 2.7501 BFGS: 21 13:38:48 -55.160328 2.5200 BFGS: 22 13:38:48 -55.464106 2.1810 BFGS: 23 13:38:48 -55.759010 2.0421 BFGS: 24 13:38:48 -56.038892 1.8706 BFGS: 25 13:38:48 -56.291154 1.5885 BFGS: 26 13:38:48 -56.497103 1.2226 BFGS: 27 13:38:48 -56.641489 0.8462 BFGS: 28 13:38:48 -56.735511 0.7449 BFGS: 29 13:38:48 -56.810039 0.9198 BFGS: 30 13:38:48 -56.876639 1.0205 BFGS: 31 13:38:48 -56.932899 1.0780 BFGS: 32 13:38:48 -56.979599 1.0914 BFGS: 33 13:38:48 -57.037008 1.0397 BFGS: 34 13:38:48 -57.109939 0.9448 BFGS: 35 13:38:48 -57.176210 0.8315 BFGS: 36 13:38:48 -57.232889 0.7072 BFGS: 37 13:38:48 -57.280537 0.6939 BFGS: 38 13:38:48 -57.320807 0.7115 BFGS: 39 13:38:48 -57.355539 0.6950 BFGS: 40 13:38:48 -57.386526 0.6429 BFGS: 41 13:38:48 -57.415194 0.5527 BFGS: 42 13:38:48 -57.442160 0.4211 BFGS: 43 13:38:48 -57.466393 0.2336 BFGS: 44 13:38:48 -57.478244 0.1771 BFGS: 45 13:38:48 -57.486121 0.1519 BFGS: 46 13:38:48 -57.488939 0.1073 BFGS: 47 13:38:48 -57.491384 0.1175 BFGS: 48 13:38:48 -57.494415 0.1392 BFGS: 49 13:38:48 -57.497223 0.1419 BFGS: 50 13:38:48 -57.499513 0.1569 BFGS: 51 13:38:48 -57.501456 0.1579 BFGS: 52 13:38:48 -57.503167 0.1188 BFGS: 53 13:38:48 -57.504880 0.1204 BFGS: 54 13:38:48 -57.506982 0.1106 BFGS: 55 13:38:48 -57.509384 0.0816 BFGS: 56 13:38:48 -57.511510 0.0917 BFGS: 57 13:38:48 -57.513008 0.0932 BFGS: 58 13:38:49 -57.513984 0.0754 BFGS: 59 13:38:49 -57.514670 0.0520 BFGS: 60 13:38:49 -57.515225 0.0523 BFGS: 61 13:38:49 -57.515593 0.0425 BFGS: 62 13:38:49 -57.515794 0.0425 BFGS: 63 13:38:49 -57.515908 0.0337 BFGS: 64 13:38:49 -57.515977 0.0187 BFGS: 65 13:38:49 -57.516007 0.0056 BFGS: 66 13:38:49 -57.516013 0.0018 BFGS: 67 13:38:49 -57.516014 0.0006 BFGS: 68 13:38:49 -57.516014 0.0001 BFGS: 69 13:38:49 -57.516014 0.0000 BFGS: 70 13:38:49 -57.516014 0.0000 BFGS: 71 13:38:49 -57.516014 0.0000 BFGS: 72 13:38:49 -57.516014 0.0000 BFGS: 73 13:38:49 -57.516014 0.0000 BFGS: 74 13:38:49 -57.516014 0.0000 Minimization converged after 74 steps. Maximum force component: 2.477075046281388e-09 eV/Angstrom Maximum stress component: 1.6238703723097104e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.92607744 0.25 0.98457597] [0.57392256 0.75 0.48457597] [0.07392256 0.75 0.01542403] [0.42607744 0.25 0.51542403] [0.9017856 0.25 0.5918871 ] [0.5982144 0.75 0.0918871 ] [0.0982144 0.75 0.4081129 ] [0.4017856 0.25 0.9081129 ] [0.76734394 0.25 0.29426837] [0.73265606 0.75 0.79426837] [0.23265606 0.75 0.70573163] [0.26734394 0.25 0.20573163]] cellpar = Cell([[5.1273302230684985, 4.0731177371355913e-36, 0.0], [-1.0898011665226505e-36, 3.9472512599221155, 0.0], [0.0, 0.0, 8.607761115018665]]) forces = [[ 1.60243328e-09 7.78458051e-31 -1.20914701e-09] [-1.60243328e-09 -1.27296256e-45 -1.20914701e-09] [-1.60243328e-09 -7.78458051e-31 1.20914701e-09] [ 1.60243328e-09 1.27296256e-45 1.20914701e-09] [-2.45549030e-09 -1.95062550e-45 2.47707505e-09] [ 2.45549030e-09 1.95062550e-45 2.47707505e-09] [ 2.45549030e-09 1.95062550e-45 -2.47707505e-09] [-2.45549030e-09 -1.95062550e-45 -2.47707505e-09] [-1.15623633e-09 -7.78458051e-31 -1.09730621e-09] [ 1.15623633e-09 9.18506607e-46 -1.09730621e-09] [ 1.15623633e-09 7.78458051e-31 1.09730621e-09] [-1.15623633e-09 1.55691610e-30 1.09730621e-09]] stress = [-1.15941800e-10 -1.23927313e-10 -1.62387037e-10 0.00000000e+00 0.00000000e+00 -1.17324415e-47] energy per atom = -4.7903058375935474 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0