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 12:22:32 -80.365181 1.371499 BFGS: 1 12:22:32 -80.482378 1.339859 BFGS: 2 12:22:32 -80.762606 0.892000 BFGS: 3 12:22:32 -80.934275 0.679883 BFGS: 4 12:22:32 -81.019684 0.571225 BFGS: 5 12:22:32 -81.147430 0.728974 BFGS: 6 12:22:32 -81.319470 0.515309 BFGS: 7 12:22:32 -81.435678 0.496780 BFGS: 8 12:22:32 -81.510641 0.549774 BFGS: 9 12:22:32 -81.550514 0.556601 BFGS: 10 12:22:32 -81.587986 0.452514 BFGS: 11 12:22:32 -81.641309 0.185575 BFGS: 12 12:22:32 -81.653707 0.155348 BFGS: 13 12:22:32 -81.657896 0.152549 BFGS: 14 12:22:32 -81.660289 0.147260 BFGS: 15 12:22:32 -81.662901 0.133471 BFGS: 16 12:22:32 -81.664611 0.116168 BFGS: 17 12:22:32 -81.665775 0.099421 BFGS: 18 12:22:32 -81.666909 0.097967 BFGS: 19 12:22:32 -81.668587 0.092186 BFGS: 20 12:22:32 -81.670477 0.070396 BFGS: 21 12:22:32 -81.671822 0.064664 BFGS: 22 12:22:32 -81.672648 0.050382 BFGS: 23 12:22:32 -81.673387 0.046956 BFGS: 24 12:22:32 -81.674134 0.041716 BFGS: 25 12:22:32 -81.674685 0.036842 BFGS: 26 12:22:32 -81.674950 0.034225 BFGS: 27 12:22:32 -81.675079 0.032748 BFGS: 28 12:22:32 -81.675210 0.030288 BFGS: 29 12:22:32 -81.675362 0.025539 BFGS: 30 12:22:32 -81.675488 0.019457 BFGS: 31 12:22:32 -81.675576 0.014587 BFGS: 32 12:22:32 -81.675637 0.011255 BFGS: 33 12:22:32 -81.675677 0.008281 BFGS: 34 12:22:32 -81.675695 0.005869 BFGS: 35 12:22:32 -81.675703 0.003989 BFGS: 36 12:22:32 -81.675708 0.003875 BFGS: 37 12:22:32 -81.675712 0.004042 BFGS: 38 12:22:32 -81.675714 0.004133 BFGS: 39 12:22:32 -81.675715 0.004141 BFGS: 40 12:22:32 -81.675717 0.004076 BFGS: 41 12:22:32 -81.675719 0.003882 BFGS: 42 12:22:32 -81.675723 0.003531 BFGS: 43 12:22:32 -81.675726 0.004348 BFGS: 44 12:22:33 -81.675730 0.004412 BFGS: 45 12:22:33 -81.675733 0.003442 BFGS: 46 12:22:33 -81.675738 0.003656 BFGS: 47 12:22:33 -81.675741 0.003185 BFGS: 48 12:22:33 -81.675743 0.003327 BFGS: 49 12:22:33 -81.675744 0.002671 BFGS: 50 12:22:33 -81.675745 0.001744 BFGS: 51 12:22:33 -81.675746 0.001325 BFGS: 52 12:22:33 -81.675746 0.000803 BFGS: 53 12:22:33 -81.675746 0.000801 BFGS: 54 12:22:33 -81.675746 0.000779 BFGS: 55 12:22:33 -81.675746 0.000730 BFGS: 56 12:22:33 -81.675747 0.000674 BFGS: 57 12:22:33 -81.675747 0.000638 BFGS: 58 12:22:33 -81.675747 0.000614 BFGS: 59 12:22:33 -81.675747 0.000567 BFGS: 60 12:22:33 -81.675747 0.000521 BFGS: 61 12:22:33 -81.675747 0.000544 BFGS: 62 12:22:33 -81.675747 0.000394 BFGS: 63 12:22:33 -81.675747 0.000306 BFGS: 64 12:22:33 -81.675747 0.000286 BFGS: 65 12:22:33 -81.675747 0.000250 BFGS: 66 12:22:33 -81.675747 0.000169 BFGS: 67 12:22:33 -81.675747 0.000103 BFGS: 68 12:22:33 -81.675747 0.000054 BFGS: 69 12:22:33 -81.675747 0.000040 BFGS: 70 12:22:33 -81.675747 0.000034 BFGS: 71 12:22:33 -81.675747 0.000022 BFGS: 72 12:22:33 -81.675747 0.000015 BFGS: 73 12:22:33 -81.675747 0.000009 BFGS: 74 12:22:33 -81.675747 0.000008 BFGS: 75 12:22:33 -81.675747 0.000006 BFGS: 76 12:22:33 -81.675747 0.000004 BFGS: 77 12:22:33 -81.675747 0.000002 BFGS: 78 12:22:33 -81.675747 0.000000 BFGS: 79 12:22:33 -81.675747 0.000000 BFGS: 80 12:22:33 -81.675747 0.000000 BFGS: 81 12:22:33 -81.675747 0.000000 Minimization converged after 81 steps. Maximum force component: 1.924194816720417e-09 eV/Angstrom Maximum stress component: 1.3266949494589993e-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 1.15709924e-34 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 1.50422901e-34 2.68704558e-02] [5.03235194e-01 5.00000000e-01 2.68704558e-02] [4.98153622e-01 1.15709924e-35 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([[6.519373381064293, 5.596716076825259e-20, -0.008455646164072654], [7.714117573095102e-20, 8.32223319494543, 1.2462786033143122e-18], [1.5664650349918625, 7.85957168402402e-19, 5.10326617255007]]) forces = [[ 6.77794363e-10 -2.62560003e-29 -2.12851726e-10] [ 6.77794363e-10 -2.62560003e-29 -2.12851726e-10] [ 1.86438629e-09 -1.39459240e-28 -1.02983943e-09] [ 1.86438629e-09 -1.39459240e-28 -1.02983943e-09] [ 1.92419482e-09 -8.66420702e-10 -5.59617769e-10] [ 1.92419482e-09 8.66420702e-10 -5.59617769e-10] [ 1.92419482e-09 -8.66420702e-10 -5.59617769e-10] [ 1.92419482e-09 8.66420702e-10 -5.59617769e-10] [-1.21184810e-09 -6.06730161e-29 -3.30645941e-10] [-1.21184810e-09 -6.06730161e-29 -3.30645941e-10] [-1.90149417e-09 4.91905913e-29 4.35432725e-10] [-1.90149417e-09 4.91905913e-29 4.35432725e-10] [-1.63861401e-09 1.58527315e-10 1.12856998e-09] [-1.63861401e-09 -1.58527315e-10 1.12856998e-09] [-1.63861401e-09 1.58527315e-10 1.12856998e-09] [-1.63861401e-09 -1.58527315e-10 1.12856998e-09]] stress = [ 4.04107576e-13 -5.82061666e-12 -1.32669495e-11 8.06685021e-32 -6.08865859e-12 -8.41974928e-32] energy per atom = -5.104734201371735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0