element(s): ['Fe', 'P'] AFLOW prototype label: AB_oP8_62_c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.5253', '0.684723', '1.0915606', '0.99940693', '0.74876339', '0.74889182', '0.40797841'] Parameter values for parameter set 1: ['5.3671', '0.63397365', '1.1410259', '0.9932191', '0.81416694', '0.83122955', '0.43182403'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'P'] representative atom coordinates = [[0.99940693 0.25 0.74876339] [0.74889182 0.25 0.40797841]] spacegroup = 62 cell = [[5.5253, 0, 0], [0, 3.7833, 0], [0, 0, 6.0312]] ========================================= Step Time Energy fmax BFGS: 0 11:04:54 -22.470657 0.715860 BFGS: 1 11:04:54 -22.488774 0.681740 BFGS: 2 11:04:54 -22.563841 0.559408 BFGS: 3 11:04:54 -22.617443 0.467597 BFGS: 4 11:04:54 -22.651032 0.365073 BFGS: 5 11:04:54 -22.667128 0.302965 BFGS: 6 11:04:54 -22.673041 0.377525 BFGS: 7 11:04:54 -22.683696 0.458957 BFGS: 8 11:04:54 -22.699016 0.517714 BFGS: 9 11:04:54 -22.717476 0.548405 BFGS: 10 11:04:54 -22.738006 0.555054 BFGS: 11 11:04:55 -22.759368 0.542828 BFGS: 12 11:04:55 -22.780791 0.522850 BFGS: 13 11:04:55 -22.801774 0.503686 BFGS: 14 11:04:55 -22.823262 0.489599 BFGS: 15 11:04:55 -22.845163 0.479528 BFGS: 16 11:04:55 -22.866521 0.461729 BFGS: 17 11:04:55 -22.886184 0.409137 BFGS: 18 11:04:55 -22.901991 0.428200 BFGS: 19 11:04:55 -22.920558 0.368483 BFGS: 20 11:04:55 -22.947578 0.382955 BFGS: 21 11:04:55 -22.973827 0.422574 BFGS: 22 11:04:55 -23.000182 0.455485 BFGS: 23 11:04:55 -23.027246 0.513082 BFGS: 24 11:04:55 -23.056174 0.551139 BFGS: 25 11:04:55 -23.088272 0.555949 BFGS: 26 11:04:55 -23.127655 0.516039 BFGS: 27 11:04:55 -23.160144 0.437699 BFGS: 28 11:04:55 -23.185110 0.347304 BFGS: 29 11:04:55 -23.204156 0.264794 BFGS: 30 11:04:55 -23.218430 0.234726 BFGS: 31 11:04:55 -23.228831 0.256813 BFGS: 32 11:04:55 -23.241171 0.281880 BFGS: 33 11:04:55 -23.254348 0.260566 BFGS: 34 11:04:55 -23.267633 0.189409 BFGS: 35 11:04:55 -23.280378 0.164236 BFGS: 36 11:04:55 -23.289974 0.116864 BFGS: 37 11:04:55 -23.294209 0.127549 BFGS: 38 11:04:55 -23.296678 0.156317 BFGS: 39 11:04:55 -23.299374 0.161796 BFGS: 40 11:04:55 -23.303743 0.134813 BFGS: 41 11:04:55 -23.307594 0.068827 BFGS: 42 11:04:55 -23.309054 0.030049 BFGS: 43 11:04:55 -23.309264 0.027733 BFGS: 44 11:04:55 -23.309389 0.025314 BFGS: 45 11:04:55 -23.309441 0.023007 BFGS: 46 11:04:55 -23.309653 0.007578 BFGS: 47 11:04:55 -23.309695 0.004112 BFGS: 48 11:04:55 -23.309701 0.000639 BFGS: 49 11:04:55 -23.309701 0.000046 BFGS: 50 11:04:55 -23.309701 0.000002 BFGS: 51 11:04:55 -23.309701 0.000000 BFGS: 52 11:04:55 -23.309701 0.000000 BFGS: 53 11:04:55 -23.309701 0.000000 Minimization converged after 53 steps. Maximum force component: 3.435211696589495e-09 eV/Angstrom Maximum stress component: 1.220092719887563e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P'] basis = [[0.00979579 0.25 0.70814537] [0.49020421 0.75 0.20814537] [0.99020421 0.75 0.29185463] [0.50979579 0.25 0.79185463] [0.73159054 0.25 0.42274398] [0.76840946 0.75 0.92274398] [0.26840946 0.75 0.57725602] [0.23159054 0.25 0.07725602]] cellpar = Cell([[5.823846286076026, 1.5217112788172048e-35, 0.0], [7.4014181749892545e-37, 3.1389651439015376, 0.0], [0.0, 0.0, 5.908233087955228]]) forces = [[ 2.35822863e-12 -3.09525861e-31 3.43521170e-09] [-2.35822863e-12 7.73814652e-32 3.43521170e-09] [-2.35822863e-12 -1.54762930e-31 -3.43521170e-09] [ 2.35822863e-12 2.32144395e-31 -3.43521170e-09] [-2.44691556e-09 1.54762930e-31 1.50670435e-09] [ 2.44691556e-09 7.73814652e-31 1.50670435e-09] [ 2.44691556e-09 -1.54762930e-31 -1.50670435e-09] [-2.44691556e-09 1.54762930e-31 -1.50670435e-09]] stress = [ 1.49612728e-11 2.18775430e-12 -1.22009272e-10 0.00000000e+00 0.00000000e+00 1.68563706e-34] energy per atom = -2.9137126079099485 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'P'] representative atom coordinates = [[0.9932191 0.25 0.81416694] [0.83122955 0.25 0.43182403]] spacegroup = 62 cell = [[5.3671, 0, 0], [0, 3.4026, 0], [0, 0, 6.124]] ========================================= Step Time Energy fmax BFGS: 0 11:04:56 -20.213205 4.731021 BFGS: 1 11:04:56 -21.079509 3.775655 BFGS: 2 11:04:56 -21.753708 2.885985 BFGS: 3 11:04:56 -22.254384 2.065320 BFGS: 4 11:04:56 -22.600208 1.314256 BFGS: 5 11:04:56 -22.811542 0.642039 BFGS: 6 11:04:56 -22.914279 0.522994 BFGS: 7 11:04:56 -22.945583 0.515958 BFGS: 8 11:04:56 -22.989256 0.407467 BFGS: 9 11:04:56 -23.036161 0.417289 BFGS: 10 11:04:56 -23.062551 0.414838 BFGS: 11 11:04:56 -23.076733 0.387692 BFGS: 12 11:04:56 -23.087862 0.356939 BFGS: 13 11:04:56 -23.107397 0.311287 BFGS: 14 11:04:56 -23.130615 0.310676 BFGS: 15 11:04:56 -23.153560 0.313914 BFGS: 16 11:04:56 -23.174966 0.284669 BFGS: 17 11:04:56 -23.193177 0.253343 BFGS: 18 11:04:56 -23.206959 0.253810 BFGS: 19 11:04:56 -23.216332 0.245651 BFGS: 20 11:04:56 -23.222623 0.234880 BFGS: 21 11:04:56 -23.234611 0.213841 BFGS: 22 11:04:56 -23.243752 0.200039 BFGS: 23 11:04:56 -23.250090 0.191768 BFGS: 24 11:04:56 -23.253276 0.187106 BFGS: 25 11:04:56 -23.255814 0.181705 BFGS: 26 11:04:56 -23.260615 0.171542 BFGS: 27 11:04:56 -23.266483 0.212518 BFGS: 28 11:04:56 -23.272842 0.230748 BFGS: 29 11:04:56 -23.279442 0.233794 BFGS: 30 11:04:56 -23.286086 0.223723 BFGS: 31 11:04:56 -23.292849 0.195184 BFGS: 32 11:04:56 -23.300375 0.119375 BFGS: 33 11:04:56 -23.304734 0.100544 BFGS: 34 11:04:56 -23.306024 0.086754 BFGS: 35 11:04:56 -23.306936 0.068887 BFGS: 36 11:04:56 -23.308364 0.045426 BFGS: 37 11:04:56 -23.309237 0.031764 BFGS: 38 11:04:56 -23.309624 0.010324 BFGS: 39 11:04:56 -23.309687 0.005428 BFGS: 40 11:04:56 -23.309695 0.004508 BFGS: 41 11:04:56 -23.309696 0.004001 BFGS: 42 11:04:56 -23.309697 0.003263 BFGS: 43 11:04:56 -23.309699 0.001963 BFGS: 44 11:04:56 -23.309700 0.001546 BFGS: 45 11:04:56 -23.309701 0.000622 BFGS: 46 11:04:56 -23.309701 0.000098 BFGS: 47 11:04:56 -23.309701 0.000012 BFGS: 48 11:04:56 -23.309701 0.000002 BFGS: 49 11:04:56 -23.309701 0.000001 BFGS: 50 11:04:56 -23.309701 0.000000 BFGS: 51 11:04:56 -23.309701 0.000000 Minimization converged after 51 steps. Maximum force component: 4.233740263101873e-09 eV/Angstrom Maximum stress component: 2.9138172152716886e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P'] basis = [[0.99020421 0.25 0.79185463] [0.50979579 0.75 0.29185463] [0.00979579 0.75 0.20814537] [0.49020421 0.25 0.70814537] [0.76840946 0.25 0.42274398] [0.73159054 0.75 0.92274398] [0.23159054 0.75 0.57725602] [0.26840946 0.25 0.07725602]] cellpar = Cell([[5.823846283531531, -1.4773879776626293e-35, 0.0], [-3.2316336658918344e-36, 3.1389651453165555, 0.0], [0.0, 0.0, 5.908233089127171]]) forces = [[-4.13021652e-09 -4.64288791e-31 -4.23374026e-09] [ 4.13021652e-09 4.64288791e-31 -4.23374026e-09] [ 4.13021652e-09 1.54762930e-31 4.23374026e-09] [-4.13021652e-09 -1.54762930e-31 4.23374026e-09] [-1.54708951e-10 3.92464245e-46 -2.67498973e-09] [ 1.54708951e-10 3.09525861e-31 -2.67498973e-09] [ 1.54708951e-10 -3.92464245e-46 2.67498973e-09] [-1.54708951e-10 3.09525861e-31 2.67498973e-09]] stress = [-2.91381722e-10 2.86427257e-10 2.23457938e-10 0.00000000e+00 0.00000000e+00 -3.85648840e-46] energy per atom = -2.9137126079099516 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0