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 16:06:45 -80.194864 0.3285 BFGS: 1 16:06:45 -80.204561 0.3128 BFGS: 2 16:06:45 -80.278808 0.2176 BFGS: 3 16:06:45 -80.305077 0.2769 BFGS: 4 16:06:45 -80.313427 0.2697 BFGS: 5 16:06:45 -80.365497 0.1741 BFGS: 6 16:06:45 -80.392150 0.2701 BFGS: 7 16:06:45 -80.399952 0.2826 BFGS: 8 16:06:45 -80.423350 0.2558 BFGS: 9 16:06:45 -80.437100 0.1712 BFGS: 10 16:06:45 -80.443291 0.1188 BFGS: 11 16:06:45 -80.446427 0.1061 BFGS: 12 16:06:45 -80.449449 0.0993 BFGS: 13 16:06:45 -80.452782 0.0895 BFGS: 14 16:06:45 -80.454808 0.0826 BFGS: 15 16:06:45 -80.455725 0.0802 BFGS: 16 16:06:45 -80.456590 0.0795 BFGS: 17 16:06:45 -80.458268 0.0786 BFGS: 18 16:06:45 -80.460934 0.0816 BFGS: 19 16:06:45 -80.463808 0.0841 BFGS: 20 16:06:45 -80.465485 0.0709 BFGS: 21 16:06:45 -80.466185 0.0681 BFGS: 22 16:06:45 -80.466821 0.0644 BFGS: 23 16:06:45 -80.467851 0.0567 BFGS: 24 16:06:45 -80.468948 0.0622 BFGS: 25 16:06:45 -80.469714 0.0615 BFGS: 26 16:06:45 -80.470206 0.0509 BFGS: 27 16:06:45 -80.470778 0.0528 BFGS: 28 16:06:45 -80.471658 0.0527 BFGS: 29 16:06:45 -80.472654 0.0472 BFGS: 30 16:06:45 -80.473305 0.0400 BFGS: 31 16:06:45 -80.473617 0.0355 BFGS: 32 16:06:45 -80.473878 0.0328 BFGS: 33 16:06:45 -80.474342 0.0352 BFGS: 34 16:06:45 -80.475044 0.0419 BFGS: 35 16:06:45 -80.475764 0.0521 BFGS: 36 16:06:45 -80.476253 0.0599 BFGS: 37 16:06:45 -80.476628 0.0642 BFGS: 38 16:06:45 -80.477246 0.0688 BFGS: 39 16:06:45 -80.478689 0.0772 BFGS: 40 16:06:45 -80.480668 0.0915 BFGS: 41 16:06:45 -80.483140 0.1002 BFGS: 42 16:06:45 -80.486314 0.1055 BFGS: 43 16:06:45 -80.490321 0.1583 BFGS: 44 16:06:45 -80.494818 0.2058 BFGS: 45 16:06:45 -80.499464 0.2334 BFGS: 46 16:06:45 -80.504361 0.2522 BFGS: 47 16:06:45 -80.509829 0.2691 BFGS: 48 16:06:45 -80.515941 0.2861 BFGS: 49 16:06:45 -80.522710 0.3028 BFGS: 50 16:06:45 -80.530098 0.3183 BFGS: 51 16:06:45 -80.538104 0.3326 BFGS: 52 16:06:45 -80.546798 0.3445 BFGS: 53 16:06:45 -80.556014 0.3554 BFGS: 54 16:06:45 -80.566096 0.3615 BFGS: 55 16:06:45 -80.576782 0.3676 BFGS: 56 16:06:45 -80.589406 0.3670 BFGS: 57 16:06:45 -80.602688 0.3664 BFGS: 58 16:06:45 -80.618396 0.3572 BFGS: 59 16:06:45 -80.634654 0.3474 BFGS: 60 16:06:45 -80.653553 0.3300 BFGS: 61 16:06:45 -80.671696 0.3690 BFGS: 62 16:06:45 -80.694269 0.4132 BFGS: 63 16:06:45 -80.712983 0.4328 BFGS: 64 16:06:45 -80.735722 0.4390 BFGS: 65 16:06:45 -80.754772 0.4064 BFGS: 66 16:06:45 -80.780603 0.3200 BFGS: 67 16:06:45 -80.797927 0.1834 BFGS: 68 16:06:45 -80.807476 0.1344 BFGS: 69 16:06:45 -80.811264 0.1085 BFGS: 70 16:06:45 -80.812356 0.0772 BFGS: 71 16:06:45 -80.813166 0.0613 BFGS: 72 16:06:45 -80.814291 0.0430 BFGS: 73 16:06:45 -80.815148 0.0297 BFGS: 74 16:06:45 -80.815586 0.0214 BFGS: 75 16:06:45 -80.815718 0.0180 BFGS: 76 16:06:46 -80.815786 0.0164 BFGS: 77 16:06:46 -80.815873 0.0145 BFGS: 78 16:06:46 -80.815983 0.0106 BFGS: 79 16:06:46 -80.816076 0.0084 BFGS: 80 16:06:46 -80.816120 0.0092 BFGS: 81 16:06:46 -80.816137 0.0091 BFGS: 82 16:06:46 -80.816153 0.0078 BFGS: 83 16:06:46 -80.816177 0.0056 BFGS: 84 16:06:46 -80.816196 0.0036 BFGS: 85 16:06:46 -80.816205 0.0029 BFGS: 86 16:06:46 -80.816208 0.0026 BFGS: 87 16:06:46 -80.816209 0.0022 BFGS: 88 16:06:46 -80.816210 0.0014 BFGS: 89 16:06:46 -80.816211 0.0007 BFGS: 90 16:06:46 -80.816212 0.0003 BFGS: 91 16:06:46 -80.816212 0.0002 BFGS: 92 16:06:46 -80.816212 0.0000 BFGS: 93 16:06:46 -80.816212 0.0000 BFGS: 94 16:06:46 -80.816212 0.0000 BFGS: 95 16:06:46 -80.816212 0.0000 BFGS: 96 16:06:46 -80.816212 0.0000 BFGS: 97 16:06:46 -80.816212 0.0000 BFGS: 98 16:06:46 -80.816212 0.0000 BFGS: 99 16:06:46 -80.816212 0.0000 BFGS: 100 16:06:46 -80.816212 0.0000 BFGS: 101 16:06:46 -80.816212 0.0000 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