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 11:29:33 -80.194864 0.328518 BFGS: 1 11:29:33 -80.204561 0.312822 BFGS: 2 11:29:33 -80.278808 0.217610 BFGS: 3 11:29:33 -80.305077 0.276890 BFGS: 4 11:29:33 -80.313427 0.269735 BFGS: 5 11:29:33 -80.365497 0.174123 BFGS: 6 11:29:33 -80.392150 0.270086 BFGS: 7 11:29:33 -80.399952 0.282570 BFGS: 8 11:29:33 -80.423350 0.255833 BFGS: 9 11:29:33 -80.437100 0.171198 BFGS: 10 11:29:33 -80.443291 0.118762 BFGS: 11 11:29:33 -80.446427 0.106069 BFGS: 12 11:29:33 -80.449449 0.099323 BFGS: 13 11:29:33 -80.452782 0.089521 BFGS: 14 11:29:33 -80.454808 0.082585 BFGS: 15 11:29:33 -80.455725 0.080239 BFGS: 16 11:29:33 -80.456590 0.079504 BFGS: 17 11:29:33 -80.458268 0.078557 BFGS: 18 11:29:33 -80.460934 0.081551 BFGS: 19 11:29:33 -80.463808 0.084141 BFGS: 20 11:29:33 -80.465485 0.070888 BFGS: 21 11:29:33 -80.466185 0.068067 BFGS: 22 11:29:33 -80.466821 0.064426 BFGS: 23 11:29:33 -80.467851 0.056697 BFGS: 24 11:29:33 -80.468948 0.062166 BFGS: 25 11:29:33 -80.469714 0.061541 BFGS: 26 11:29:33 -80.470206 0.050926 BFGS: 27 11:29:33 -80.470778 0.052800 BFGS: 28 11:29:33 -80.471658 0.052688 BFGS: 29 11:29:33 -80.472654 0.047225 BFGS: 30 11:29:33 -80.473305 0.040004 BFGS: 31 11:29:33 -80.473617 0.035477 BFGS: 32 11:29:33 -80.473878 0.032793 BFGS: 33 11:29:33 -80.474342 0.035211 BFGS: 34 11:29:33 -80.475044 0.041863 BFGS: 35 11:29:33 -80.475764 0.052088 BFGS: 36 11:29:33 -80.476253 0.059906 BFGS: 37 11:29:33 -80.476628 0.064215 BFGS: 38 11:29:33 -80.477246 0.068768 BFGS: 39 11:29:33 -80.478689 0.077245 BFGS: 40 11:29:33 -80.480668 0.091475 BFGS: 41 11:29:33 -80.483140 0.100208 BFGS: 42 11:29:33 -80.486314 0.105540 BFGS: 43 11:29:33 -80.490321 0.158344 BFGS: 44 11:29:33 -80.494818 0.205795 BFGS: 45 11:29:33 -80.499464 0.233374 BFGS: 46 11:29:33 -80.504361 0.252193 BFGS: 47 11:29:33 -80.509829 0.269107 BFGS: 48 11:29:33 -80.515941 0.286127 BFGS: 49 11:29:33 -80.522710 0.302763 BFGS: 50 11:29:33 -80.530098 0.318312 BFGS: 51 11:29:33 -80.538104 0.332552 BFGS: 52 11:29:33 -80.546798 0.344471 BFGS: 53 11:29:33 -80.556014 0.355353 BFGS: 54 11:29:33 -80.566096 0.361480 BFGS: 55 11:29:33 -80.576782 0.367610 BFGS: 56 11:29:33 -80.589406 0.366992 BFGS: 57 11:29:33 -80.602688 0.366431 BFGS: 58 11:29:33 -80.618396 0.357155 BFGS: 59 11:29:33 -80.634654 0.347356 BFGS: 60 11:29:33 -80.653553 0.329975 BFGS: 61 11:29:33 -80.671696 0.369015 BFGS: 62 11:29:33 -80.694269 0.413243 BFGS: 63 11:29:33 -80.712983 0.432833 BFGS: 64 11:29:33 -80.735722 0.438960 BFGS: 65 11:29:33 -80.754772 0.406392 BFGS: 66 11:29:33 -80.780603 0.320020 BFGS: 67 11:29:33 -80.797927 0.183420 BFGS: 68 11:29:33 -80.807476 0.134370 BFGS: 69 11:29:33 -80.811264 0.108466 BFGS: 70 11:29:33 -80.812356 0.077234 BFGS: 71 11:29:33 -80.813166 0.061301 BFGS: 72 11:29:33 -80.814291 0.042991 BFGS: 73 11:29:33 -80.815148 0.029652 BFGS: 74 11:29:33 -80.815586 0.021412 BFGS: 75 11:29:33 -80.815718 0.017961 BFGS: 76 11:29:33 -80.815786 0.016412 BFGS: 77 11:29:34 -80.815873 0.014546 BFGS: 78 11:29:34 -80.815983 0.010579 BFGS: 79 11:29:34 -80.816076 0.008393 BFGS: 80 11:29:34 -80.816120 0.009209 BFGS: 81 11:29:34 -80.816137 0.009061 BFGS: 82 11:29:34 -80.816153 0.007820 BFGS: 83 11:29:34 -80.816177 0.005565 BFGS: 84 11:29:34 -80.816196 0.003618 BFGS: 85 11:29:34 -80.816205 0.002917 BFGS: 86 11:29:34 -80.816208 0.002589 BFGS: 87 11:29:34 -80.816209 0.002170 BFGS: 88 11:29:34 -80.816210 0.001394 BFGS: 89 11:29:34 -80.816211 0.000695 BFGS: 90 11:29:34 -80.816212 0.000336 BFGS: 91 11:29:34 -80.816212 0.000156 BFGS: 92 11:29:34 -80.816212 0.000041 BFGS: 93 11:29:34 -80.816212 0.000018 BFGS: 94 11:29:34 -80.816212 0.000012 BFGS: 95 11:29:34 -80.816212 0.000013 BFGS: 96 11:29:34 -80.816212 0.000012 BFGS: 97 11:29:34 -80.816212 0.000007 BFGS: 98 11:29:34 -80.816212 0.000002 BFGS: 99 11:29:34 -80.816212 0.000000 BFGS: 100 11:29:34 -80.816212 0.000000 BFGS: 101 11:29:34 -80.816212 0.000000 Minimization converged after 101 steps. Maximum force component: 5.0458302332419244e-09 eV/Angstrom Maximum stress component: 1.1502135499960092e-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 4.21448998e-34 5.33109656e-01] [3.76965582e-01 5.00000000e-01 5.33109656e-01] [3.14415941e-01 4.10058484e-34 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 3.64496430e-34 9.99162166e-01] [5.20344402e-01 5.00000000e-01 9.99162166e-01] [5.14887468e-01 3.64496430e-34 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([[6.470877320766878, 7.580059003494748e-19, -0.4983963961590797], [9.04678079476531e-19, 8.454096264923116, -1.48972530513659e-18], [1.1391138789328035, -8.799286392157224e-19, 5.038773365380804]]) forces = [[-3.36154398e-09 -9.79513791e-28 3.22210098e-09] [-3.36154398e-09 -9.79513791e-28 3.22210098e-09] [-3.84031854e-09 -1.40251601e-29 -1.90905151e-09] [-3.84031854e-09 -1.40251601e-29 -1.90905151e-09] [ 1.86101119e-09 -2.56477567e-09 -2.83126065e-09] [ 1.86101119e-09 2.56477567e-09 -2.83126065e-09] [ 1.86101119e-09 -2.56477567e-09 -2.83126065e-09] [ 1.86101119e-09 2.56477567e-09 -2.83126065e-09] [-5.04583023e-09 -4.06670012e-28 -5.44244356e-10] [-5.04583023e-09 -4.06670012e-28 -5.44244356e-10] [-6.88996232e-10 3.27328810e-28 -2.01115649e-09] [-6.88996232e-10 3.27328810e-28 -2.01115649e-09] [ 4.60733341e-09 2.30520828e-10 3.45243616e-09] [ 4.60733341e-09 -2.30520828e-10 3.45243616e-09] [ 4.60733341e-09 2.30520828e-10 3.45243616e-09] [ 4.60733341e-09 -2.30520828e-10 3.45243616e-09]] stress = [ 2.31703646e-11 1.15021355e-10 4.28363946e-11 3.81377724e-30 -5.69052157e-11 1.79793410e-29] energy per atom = -5.051013227163943 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0