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 16:40:49 -46.357288 4.052841 BFGS: 1 16:40:49 -46.949750 3.700881 BFGS: 2 16:40:50 -47.515102 3.333039 BFGS: 3 16:40:50 -48.058159 2.958422 BFGS: 4 16:40:50 -48.583778 2.585915 BFGS: 5 16:40:50 -49.095751 2.221850 BFGS: 6 16:40:50 -49.596065 2.018236 BFGS: 7 16:40:50 -50.084391 2.056943 BFGS: 8 16:40:50 -50.558206 2.070906 BFGS: 9 16:40:50 -51.013741 2.050159 BFGS: 10 16:40:50 -51.446838 1.988275 BFGS: 11 16:40:50 -51.854031 1.883905 BFGS: 12 16:40:50 -52.233800 1.739363 BFGS: 13 16:40:51 -52.587127 1.632441 BFGS: 14 16:40:51 -52.918196 1.976435 BFGS: 15 16:40:51 -53.233474 2.285284 BFGS: 16 16:40:51 -53.542004 2.541802 BFGS: 17 16:40:51 -53.853330 2.734969 BFGS: 18 16:40:51 -54.177964 2.849841 BFGS: 19 16:40:51 -54.525085 2.861419 BFGS: 20 16:40:51 -54.848725 2.750077 BFGS: 21 16:40:51 -55.160328 2.519982 BFGS: 22 16:40:51 -55.464106 2.180960 BFGS: 23 16:40:51 -55.759010 2.042099 BFGS: 24 16:40:51 -56.038892 1.870604 BFGS: 25 16:40:52 -56.291154 1.588493 BFGS: 26 16:40:52 -56.497103 1.222611 BFGS: 27 16:40:52 -56.641489 0.846155 BFGS: 28 16:40:52 -56.735511 0.744863 BFGS: 29 16:40:52 -56.810039 0.919832 BFGS: 30 16:40:52 -56.876639 1.020526 BFGS: 31 16:40:52 -56.932899 1.078041 BFGS: 32 16:40:52 -56.979599 1.091352 BFGS: 33 16:40:52 -57.037008 1.039738 BFGS: 34 16:40:52 -57.109939 0.944795 BFGS: 35 16:40:53 -57.176210 0.831488 BFGS: 36 16:40:53 -57.232889 0.707191 BFGS: 37 16:40:53 -57.280537 0.693926 BFGS: 38 16:40:53 -57.320807 0.711545 BFGS: 39 16:40:53 -57.355539 0.695049 BFGS: 40 16:40:53 -57.386526 0.642938 BFGS: 41 16:40:53 -57.415194 0.552750 BFGS: 42 16:40:53 -57.442160 0.421132 BFGS: 43 16:40:53 -57.466393 0.233645 BFGS: 44 16:40:53 -57.478244 0.177116 BFGS: 45 16:40:54 -57.486121 0.151873 BFGS: 46 16:40:54 -57.488939 0.107253 BFGS: 47 16:40:54 -57.491384 0.117532 BFGS: 48 16:40:54 -57.494415 0.139174 BFGS: 49 16:40:54 -57.497223 0.141917 BFGS: 50 16:40:54 -57.499513 0.156915 BFGS: 51 16:40:54 -57.501456 0.157946 BFGS: 52 16:40:54 -57.503167 0.118765 BFGS: 53 16:40:54 -57.504880 0.120411 BFGS: 54 16:40:54 -57.506982 0.110630 BFGS: 55 16:40:55 -57.509384 0.081607 BFGS: 56 16:40:55 -57.511510 0.091738 BFGS: 57 16:40:55 -57.513008 0.093230 BFGS: 58 16:40:55 -57.513984 0.075368 BFGS: 59 16:40:55 -57.514670 0.052049 BFGS: 60 16:40:55 -57.515225 0.052250 BFGS: 61 16:40:55 -57.515593 0.042517 BFGS: 62 16:40:55 -57.515794 0.042541 BFGS: 63 16:40:55 -57.515908 0.033722 BFGS: 64 16:40:55 -57.515977 0.018710 BFGS: 65 16:40:55 -57.516007 0.005556 BFGS: 66 16:40:56 -57.516013 0.001784 BFGS: 67 16:40:56 -57.516014 0.000572 BFGS: 68 16:40:56 -57.516014 0.000141 BFGS: 69 16:40:56 -57.516014 0.000015 BFGS: 70 16:40:56 -57.516014 0.000004 BFGS: 71 16:40:56 -57.516014 0.000001 BFGS: 72 16:40:56 -57.516014 0.000000 BFGS: 73 16:40:56 -57.516014 0.000000 BFGS: 74 16:40:56 -57.516014 0.000000 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