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: EAM_Mendelev_2019_CuZr__MO_945018740343_000 ==== 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 12:21:59 -80.194864 0.328518 BFGS: 1 12:21:59 -80.204561 0.312822 BFGS: 2 12:21:59 -80.278808 0.217610 BFGS: 3 12:21:59 -80.305077 0.276890 BFGS: 4 12:21:59 -80.313427 0.269735 BFGS: 5 12:21:59 -80.365497 0.174123 BFGS: 6 12:21:59 -80.392150 0.270086 BFGS: 7 12:21:59 -80.399952 0.282570 BFGS: 8 12:21:59 -80.423350 0.255833 BFGS: 9 12:21:59 -80.437100 0.171198 BFGS: 10 12:21:59 -80.443291 0.118762 BFGS: 11 12:21:59 -80.446427 0.106069 BFGS: 12 12:21:59 -80.449449 0.099323 BFGS: 13 12:21:59 -80.452782 0.089521 BFGS: 14 12:21:59 -80.454808 0.082585 BFGS: 15 12:21:59 -80.455725 0.080239 BFGS: 16 12:21:59 -80.456590 0.079504 BFGS: 17 12:21:59 -80.458268 0.078557 BFGS: 18 12:21:59 -80.460934 0.081551 BFGS: 19 12:21:59 -80.463808 0.084141 BFGS: 20 12:21:59 -80.465485 0.070888 BFGS: 21 12:21:59 -80.466185 0.068067 BFGS: 22 12:21:59 -80.466821 0.064426 BFGS: 23 12:21:59 -80.467851 0.056697 BFGS: 24 12:21:59 -80.468948 0.062166 BFGS: 25 12:21:59 -80.469714 0.061541 BFGS: 26 12:21:59 -80.470206 0.050926 BFGS: 27 12:21:59 -80.470778 0.052800 BFGS: 28 12:21:59 -80.471658 0.052688 BFGS: 29 12:21:59 -80.472654 0.047225 BFGS: 30 12:21:59 -80.473305 0.040004 BFGS: 31 12:21:59 -80.473617 0.035477 BFGS: 32 12:21:59 -80.473878 0.032793 BFGS: 33 12:21:59 -80.474342 0.035211 BFGS: 34 12:21:59 -80.475044 0.041863 BFGS: 35 12:21:59 -80.475764 0.052088 BFGS: 36 12:21:59 -80.476253 0.059906 BFGS: 37 12:21:59 -80.476628 0.064215 BFGS: 38 12:21:59 -80.477246 0.068768 BFGS: 39 12:21:59 -80.478689 0.077245 BFGS: 40 12:21:59 -80.480668 0.091475 BFGS: 41 12:21:59 -80.483140 0.100208 BFGS: 42 12:21:59 -80.486314 0.105540 BFGS: 43 12:21:59 -80.490321 0.158344 BFGS: 44 12:21:59 -80.494818 0.205795 BFGS: 45 12:21:59 -80.499464 0.233374 BFGS: 46 12:21:59 -80.504361 0.252193 BFGS: 47 12:21:59 -80.509829 0.269107 BFGS: 48 12:21:59 -80.515941 0.286127 BFGS: 49 12:21:59 -80.522710 0.302763 BFGS: 50 12:21:59 -80.530098 0.318312 BFGS: 51 12:21:59 -80.538104 0.332552 BFGS: 52 12:21:59 -80.546798 0.344471 BFGS: 53 12:21:59 -80.556014 0.355353 BFGS: 54 12:21:59 -80.566096 0.361480 BFGS: 55 12:21:59 -80.576782 0.367610 BFGS: 56 12:21:59 -80.589406 0.366992 BFGS: 57 12:21:59 -80.602688 0.366431 BFGS: 58 12:21:59 -80.618396 0.357155 BFGS: 59 12:21:59 -80.634654 0.347356 BFGS: 60 12:21:59 -80.653553 0.329975 BFGS: 61 12:21:59 -80.671696 0.369015 BFGS: 62 12:21:59 -80.694269 0.413243 BFGS: 63 12:21:59 -80.712983 0.432833 BFGS: 64 12:22:00 -80.735722 0.438960 BFGS: 65 12:22:00 -80.754772 0.406392 BFGS: 66 12:22:00 -80.780603 0.320020 BFGS: 67 12:22:00 -80.797927 0.183420 BFGS: 68 12:22:00 -80.807476 0.134370 BFGS: 69 12:22:00 -80.811264 0.108466 BFGS: 70 12:22:00 -80.812356 0.077234 BFGS: 71 12:22:00 -80.813166 0.061301 BFGS: 72 12:22:00 -80.814291 0.042991 BFGS: 73 12:22:00 -80.815148 0.029652 BFGS: 74 12:22:00 -80.815586 0.021412 BFGS: 75 12:22:00 -80.815718 0.017961 BFGS: 76 12:22:00 -80.815786 0.016412 BFGS: 77 12:22:00 -80.815873 0.014546 BFGS: 78 12:22:00 -80.815983 0.010579 BFGS: 79 12:22:00 -80.816076 0.008393 BFGS: 80 12:22:00 -80.816120 0.009209 BFGS: 81 12:22:00 -80.816137 0.009061 BFGS: 82 12:22:00 -80.816153 0.007820 BFGS: 83 12:22:00 -80.816177 0.005565 BFGS: 84 12:22:00 -80.816196 0.003618 BFGS: 85 12:22:00 -80.816205 0.002917 BFGS: 86 12:22:00 -80.816208 0.002589 BFGS: 87 12:22:00 -80.816209 0.002170 BFGS: 88 12:22:00 -80.816210 0.001394 BFGS: 89 12:22:00 -80.816211 0.000695 BFGS: 90 12:22:00 -80.816212 0.000336 BFGS: 91 12:22:00 -80.816212 0.000156 BFGS: 92 12:22:00 -80.816212 0.000041 BFGS: 93 12:22:00 -80.816212 0.000018 BFGS: 94 12:22:00 -80.816212 0.000012 BFGS: 95 12:22:00 -80.816212 0.000013 BFGS: 96 12:22:00 -80.816212 0.000012 BFGS: 97 12:22:00 -80.816212 0.000007 BFGS: 98 12:22:00 -80.816212 0.000002 BFGS: 99 12:22:00 -80.816212 0.000000 BFGS: 100 12:22:00 -80.816212 0.000000 BFGS: 101 12:22:00 -80.816212 0.000000 Minimization converged after 101 steps. Maximum force component: 5.0429025235179645e-09 eV/Angstrom Maximum stress component: 1.1596217732832028e-10 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 = [[8.76965582e-01 0.00000000e+00 5.33109656e-01] [3.76965582e-01 5.00000000e-01 5.33109656e-01] [3.14415941e-01 0.00000000e+00 5.13742635e-01] [8.14415941e-01 5.00000000e-01 5.13742635e-01] [3.00628585e-01 7.48487240e-01 8.44407114e-01] [3.00628585e-01 2.51512760e-01 8.44407114e-01] [8.00628585e-01 2.48487240e-01 8.44407114e-01] [8.00628585e-01 7.51512760e-01 8.44407114e-01] [2.03444024e-02 1.02514621e-34 9.99162166e-01] [5.20344402e-01 5.00000000e-01 9.99162166e-01] [5.14887468e-01 3.41715404e-35 9.56478816e-01] [1.48874682e-02 5.00000000e-01 9.56478816e-01] [6.28449723e-01 7.68558156e-01 3.89627739e-01] [6.28449723e-01 2.31441844e-01 3.89627739e-01] [1.28449723e-01 2.68558156e-01 3.89627739e-01] [1.28449723e-01 7.31441844e-01 3.89627739e-01]] cellpar = Cell([[6.470877320766942, 1.5169237997585976e-18, -0.4983963961584075], [1.900362034870281e-18, 8.454096264926838, 3.2801308309494615e-19], [1.1391138789309714, 5.510423257620019e-19, 5.0387733653833555]]) forces = [[-3.36701775e-09 -6.25644524e-28 3.21354130e-09] [-3.36701775e-09 -6.25644524e-28 3.21354130e-09] [-3.84683169e-09 -1.02564485e-27 -1.93942779e-09] [-3.84683169e-09 -1.02564485e-27 -1.93942779e-09] [ 1.83612253e-09 -2.55958731e-09 -2.84289559e-09] [ 1.83612253e-09 2.55958731e-09 -2.84289559e-09] [ 1.83612253e-09 -2.55958731e-09 -2.84289559e-09] [ 1.83612253e-09 2.55958731e-09 -2.84289559e-09] [-5.04290252e-09 -1.23337886e-27 -5.35878408e-10] [-5.04290252e-09 -1.23337886e-27 -5.35878408e-10] [-6.70161795e-10 -2.70496911e-28 -1.99523961e-09] [-6.70161795e-10 -2.70496911e-28 -1.99523961e-09] [ 4.62733421e-09 2.33555236e-10 3.47139769e-09] [ 4.62733421e-09 -2.33555236e-10 3.47139769e-09] [ 4.62733421e-09 2.33555236e-10 3.47139769e-09] [ 4.62733421e-09 -2.33555236e-10 3.47139769e-09]] stress = [ 2.41562908e-11 1.15962177e-10 4.43669192e-11 7.93832111e-30 -5.67444778e-11 3.78984570e-29] energy per atom = -5.051013227169658 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0