element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_mC16_8_2ab_2ab Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4296', '1.2839835', '0.86047344', '73.7038', '0.12959904', '0.45200171', '0.6562937', '0.45622602', '0.0036132714', '0.0012528882', '0.50350774', '0.010389116', '0.71081887', '0.75012486', '0.17861355', '0.35028925', '0.75733369', '0.62617009'] model name: MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0.87040096 0. 0.54799829] [0.3437063 0. 0.54377398] [0.28918113 0.75012486 0.82138645] [0.99638673 0. 0.99874711] [0.49649226 0. 0.98961088] [0.64971075 0.75733369 0.37382991]] spacegroup = 8 cell = [[6.4296, 0, 0], [0, 8.2555, 0], [1.55243638301, 0, 5.3102257510116]] ========================================= Step Time Energy fmax BFGS: 0 16:07:24 -80.365181 1.3715 BFGS: 1 16:07:24 -80.482378 1.3399 BFGS: 2 16:07:24 -80.762606 0.8920 BFGS: 3 16:07:24 -80.934275 0.6799 BFGS: 4 16:07:24 -81.019684 0.5712 BFGS: 5 16:07:24 -81.147430 0.7290 BFGS: 6 16:07:24 -81.319470 0.5153 BFGS: 7 16:07:24 -81.435678 0.4968 BFGS: 8 16:07:24 -81.510641 0.5498 BFGS: 9 16:07:24 -81.550514 0.5566 BFGS: 10 16:07:24 -81.587986 0.4525 BFGS: 11 16:07:24 -81.641309 0.1856 BFGS: 12 16:07:24 -81.653707 0.1553 BFGS: 13 16:07:24 -81.657896 0.1525 BFGS: 14 16:07:24 -81.660289 0.1473 BFGS: 15 16:07:24 -81.662901 0.1335 BFGS: 16 16:07:24 -81.664611 0.1162 BFGS: 17 16:07:24 -81.665775 0.0994 BFGS: 18 16:07:24 -81.666909 0.0980 BFGS: 19 16:07:24 -81.668587 0.0922 BFGS: 20 16:07:24 -81.670477 0.0704 BFGS: 21 16:07:24 -81.671822 0.0647 BFGS: 22 16:07:24 -81.672648 0.0504 BFGS: 23 16:07:24 -81.673387 0.0470 BFGS: 24 16:07:24 -81.674134 0.0417 BFGS: 25 16:07:24 -81.674685 0.0368 BFGS: 26 16:07:24 -81.674950 0.0342 BFGS: 27 16:07:24 -81.675079 0.0327 BFGS: 28 16:07:24 -81.675210 0.0303 BFGS: 29 16:07:24 -81.675362 0.0255 BFGS: 30 16:07:24 -81.675488 0.0195 BFGS: 31 16:07:24 -81.675576 0.0146 BFGS: 32 16:07:24 -81.675637 0.0113 BFGS: 33 16:07:24 -81.675677 0.0083 BFGS: 34 16:07:24 -81.675695 0.0059 BFGS: 35 16:07:24 -81.675703 0.0040 BFGS: 36 16:07:24 -81.675708 0.0039 BFGS: 37 16:07:24 -81.675712 0.0040 BFGS: 38 16:07:24 -81.675714 0.0041 BFGS: 39 16:07:24 -81.675715 0.0041 BFGS: 40 16:07:24 -81.675717 0.0041 BFGS: 41 16:07:24 -81.675719 0.0039 BFGS: 42 16:07:24 -81.675723 0.0035 BFGS: 43 16:07:24 -81.675726 0.0043 BFGS: 44 16:07:24 -81.675730 0.0044 BFGS: 45 16:07:24 -81.675733 0.0034 BFGS: 46 16:07:24 -81.675738 0.0037 BFGS: 47 16:07:24 -81.675741 0.0032 BFGS: 48 16:07:24 -81.675743 0.0033 BFGS: 49 16:07:24 -81.675744 0.0027 BFGS: 50 16:07:24 -81.675745 0.0017 BFGS: 51 16:07:24 -81.675746 0.0013 BFGS: 52 16:07:24 -81.675746 0.0008 BFGS: 53 16:07:24 -81.675746 0.0008 BFGS: 54 16:07:24 -81.675746 0.0008 BFGS: 55 16:07:24 -81.675746 0.0007 BFGS: 56 16:07:24 -81.675747 0.0007 BFGS: 57 16:07:24 -81.675747 0.0006 BFGS: 58 16:07:24 -81.675747 0.0006 BFGS: 59 16:07:24 -81.675747 0.0006 BFGS: 60 16:07:24 -81.675747 0.0005 BFGS: 61 16:07:24 -81.675747 0.0005 BFGS: 62 16:07:24 -81.675747 0.0004 BFGS: 63 16:07:24 -81.675747 0.0003 BFGS: 64 16:07:24 -81.675747 0.0003 BFGS: 65 16:07:24 -81.675747 0.0002 BFGS: 66 16:07:24 -81.675747 0.0002 BFGS: 67 16:07:24 -81.675747 0.0001 BFGS: 68 16:07:24 -81.675747 0.0001 BFGS: 69 16:07:24 -81.675747 0.0000 BFGS: 70 16:07:24 -81.675747 0.0000 BFGS: 71 16:07:24 -81.675747 0.0000 BFGS: 72 16:07:24 -81.675747 0.0000 BFGS: 73 16:07:24 -81.675747 0.0000 BFGS: 74 16:07:24 -81.675747 0.0000 BFGS: 75 16:07:24 -81.675747 0.0000 BFGS: 76 16:07:25 -81.675747 0.0000 BFGS: 77 16:07:25 -81.675747 0.0000 BFGS: 78 16:07:25 -81.675747 0.0000 BFGS: 79 16:07:25 -81.675747 0.0000 BFGS: 80 16:07:25 -81.675747 0.0000 BFGS: 81 16:07:25 -81.675747 0.0000 Minimization converged after 81 steps. Maximum force component: 1.924188157767515e-09 eV/Angstrom Maximum stress component: 1.3265909581411692e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[9.09689382e-01 2.31419848e-35 5.58258936e-01] [4.09689382e-01 5.00000000e-01 5.58258936e-01] [3.01626370e-01 0.00000000e+00 5.35523909e-01] [8.01626370e-01 5.00000000e-01 5.35523909e-01] [2.89874328e-01 7.49015780e-01 8.18987192e-01] [2.89874328e-01 2.50984220e-01 8.18987192e-01] [7.89874328e-01 2.49015780e-01 8.18987192e-01] [7.89874328e-01 7.50984220e-01 8.18987192e-01] [3.23519389e-03 0.00000000e+00 2.68704558e-02] [5.03235194e-01 5.00000000e-01 2.68704558e-02] [4.98153622e-01 0.00000000e+00 9.62810613e-01] [9.98153622e-01 5.00000000e-01 9.62810613e-01] [6.46158393e-01 7.86069094e-01 3.74562341e-01] [6.46158393e-01 2.13930906e-01 3.74562341e-01] [1.46158393e-01 2.86069094e-01 3.74562341e-01] [1.46158393e-01 7.13930906e-01 3.74562341e-01]] cellpar = Cell([[6.519373381064299, 9.508933874553335e-20, -0.008455646164077004], [1.3154771160847308e-19, 8.322233194945431, -2.5121258311567246e-18], [1.5664650349918703, -1.549219740213988e-18, 5.103266172550071]]) forces = [[ 6.77796261e-10 7.51590785e-29 -2.12853429e-10] [ 6.77796261e-10 7.51590785e-29 -2.12853429e-10] [ 1.86438561e-09 3.43565367e-28 -1.02983808e-09] [ 1.86438561e-09 3.43565367e-28 -1.02983808e-09] [ 1.92418816e-09 -8.66422726e-10 -5.59610072e-10] [ 1.92418816e-09 8.66422726e-10 -5.59610072e-10] [ 1.92418816e-09 -8.66422726e-10 -5.59610072e-10] [ 1.92418816e-09 8.66422726e-10 -5.59610072e-10] [-1.21182869e-09 8.46253323e-29 -3.30650143e-10] [-1.21182869e-09 8.46253323e-29 -3.30650143e-10] [-1.90147344e-09 -1.61059622e-28 4.35441093e-10] [-1.90147344e-09 -1.61059622e-28 4.35441093e-10] [-1.63862803e-09 1.58526494e-10 1.12856034e-09] [-1.63862803e-09 -1.58526494e-10 1.12856034e-09] [-1.63862803e-09 1.58526494e-10 1.12856034e-09] [-1.63862803e-09 -1.58526494e-10 1.12856034e-09]] stress = [ 4.05265929e-13 -5.81960335e-12 -1.32659096e-11 1.37558141e-31 -6.08870549e-12 -1.43573616e-31] energy per atom = -5.104734201371739 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0