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_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_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 16:07:08 -80.060385 0.3296 BFGS: 1 16:07:08 -80.069821 0.3198 BFGS: 2 16:07:08 -80.141160 0.2249 BFGS: 3 16:07:08 -80.168346 0.2723 BFGS: 4 16:07:08 -80.177089 0.2742 BFGS: 5 16:07:08 -80.219473 0.2255 BFGS: 6 16:07:08 -80.250309 0.1983 BFGS: 7 16:07:08 -80.262760 0.2623 BFGS: 8 16:07:08 -80.275979 0.2851 BFGS: 9 16:07:08 -80.290127 0.2541 BFGS: 10 16:07:08 -80.303193 0.1649 BFGS: 11 16:07:08 -80.309318 0.1121 BFGS: 12 16:07:08 -80.312496 0.1033 BFGS: 13 16:07:08 -80.314998 0.0978 BFGS: 14 16:07:08 -80.318182 0.0890 BFGS: 15 16:07:08 -80.320308 0.0823 BFGS: 16 16:07:08 -80.321348 0.0799 BFGS: 17 16:07:08 -80.322223 0.0793 BFGS: 18 16:07:08 -80.323840 0.0788 BFGS: 19 16:07:08 -80.326429 0.0795 BFGS: 20 16:07:08 -80.329290 0.0809 BFGS: 21 16:07:08 -80.330999 0.0723 BFGS: 22 16:07:08 -80.331691 0.0694 BFGS: 23 16:07:08 -80.332276 0.0657 BFGS: 24 16:07:08 -80.333256 0.0579 BFGS: 25 16:07:08 -80.334366 0.0626 BFGS: 26 16:07:08 -80.335181 0.0637 BFGS: 27 16:07:08 -80.335676 0.0523 BFGS: 28 16:07:08 -80.336188 0.0473 BFGS: 29 16:07:08 -80.336936 0.0474 BFGS: 30 16:07:09 -80.337776 0.0425 BFGS: 31 16:07:09 -80.338320 0.0351 BFGS: 32 16:07:09 -80.338561 0.0302 BFGS: 33 16:07:09 -80.338743 0.0271 BFGS: 34 16:07:09 -80.339062 0.0257 BFGS: 35 16:07:09 -80.339523 0.0296 BFGS: 36 16:07:09 -80.339960 0.0357 BFGS: 37 16:07:09 -80.340222 0.0398 BFGS: 38 16:07:09 -80.340406 0.0414 BFGS: 39 16:07:09 -80.340701 0.0427 BFGS: 40 16:07:09 -80.341342 0.0452 BFGS: 41 16:07:09 -80.342560 0.0515 BFGS: 42 16:07:09 -80.344194 0.0731 BFGS: 43 16:07:09 -80.345769 0.1000 BFGS: 44 16:07:09 -80.347344 0.1166 BFGS: 45 16:07:09 -80.348943 0.1239 BFGS: 46 16:07:09 -80.352379 0.1414 BFGS: 47 16:07:09 -80.356435 0.1588 BFGS: 48 16:07:09 -80.361402 0.1739 BFGS: 49 16:07:09 -80.367096 0.1913 BFGS: 50 16:07:09 -80.373559 0.2051 BFGS: 51 16:07:09 -80.380363 0.2167 BFGS: 52 16:07:09 -80.388296 0.2223 BFGS: 53 16:07:09 -80.395180 0.2366 BFGS: 54 16:07:09 -80.404014 0.2789 BFGS: 55 16:07:09 -80.412880 0.3086 BFGS: 56 16:07:09 -80.422991 0.3414 BFGS: 57 16:07:09 -80.433686 0.3695 BFGS: 58 16:07:09 -80.445419 0.3971 BFGS: 59 16:07:09 -80.458264 0.4232 BFGS: 60 16:07:09 -80.472787 0.4484 BFGS: 61 16:07:09 -80.488838 0.4699 BFGS: 62 16:07:09 -80.507281 0.4864 BFGS: 63 16:07:09 -80.527125 0.4926 BFGS: 64 16:07:09 -80.550522 0.4860 BFGS: 65 16:07:09 -80.572365 0.4613 BFGS: 66 16:07:09 -80.601704 0.4100 BFGS: 67 16:07:09 -80.618490 0.3530 BFGS: 68 16:07:09 -80.647759 0.2157 BFGS: 69 16:07:09 -80.658446 0.1331 BFGS: 70 16:07:09 -80.665162 0.0664 BFGS: 71 16:07:09 -80.666389 0.0515 BFGS: 72 16:07:09 -80.666955 0.0371 BFGS: 73 16:07:09 -80.667548 0.0331 BFGS: 74 16:07:09 -80.668359 0.0296 BFGS: 75 16:07:09 -80.668765 0.0238 BFGS: 76 16:07:09 -80.668927 0.0194 BFGS: 77 16:07:09 -80.669010 0.0175 BFGS: 78 16:07:09 -80.669126 0.0152 BFGS: 79 16:07:09 -80.669258 0.0125 BFGS: 80 16:07:09 -80.669350 0.0086 BFGS: 81 16:07:09 -80.669386 0.0119 BFGS: 82 16:07:09 -80.669402 0.0115 BFGS: 83 16:07:09 -80.669419 0.0091 BFGS: 84 16:07:09 -80.669443 0.0052 BFGS: 85 16:07:09 -80.669465 0.0055 BFGS: 86 16:07:09 -80.669478 0.0046 BFGS: 87 16:07:09 -80.669481 0.0035 BFGS: 88 16:07:09 -80.669482 0.0027 BFGS: 89 16:07:09 -80.669483 0.0018 BFGS: 90 16:07:09 -80.669484 0.0014 BFGS: 91 16:07:09 -80.669485 0.0009 BFGS: 92 16:07:09 -80.669485 0.0003 BFGS: 93 16:07:09 -80.669485 0.0001 BFGS: 94 16:07:09 -80.669485 0.0000 BFGS: 95 16:07:09 -80.669485 0.0000 BFGS: 96 16:07:09 -80.669485 0.0000 BFGS: 97 16:07:09 -80.669485 0.0000 BFGS: 98 16:07:09 -80.669485 0.0000 BFGS: 99 16:07:09 -80.669485 0.0000 BFGS: 100 16:07:09 -80.669485 0.0000 BFGS: 101 16:07:09 -80.669485 0.0000 BFGS: 102 16:07:09 -80.669485 0.0000 Minimization converged after 102 steps. Maximum force component: 7.274668141748348e-09 eV/Angstrom Maximum stress component: 2.4997126583593623e-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 = [[8.77434928e-01 0.00000000e+00 5.33578087e-01] [3.77434928e-01 5.00000000e-01 5.33578087e-01] [3.13889328e-01 0.00000000e+00 5.13887615e-01] [8.13889328e-01 5.00000000e-01 5.13887615e-01] [3.00645239e-01 7.48477321e-01 8.44082708e-01] [3.00645239e-01 2.51522679e-01 8.44082708e-01] [8.00645239e-01 2.48477321e-01 8.44082708e-01] [8.00645239e-01 7.51522679e-01 8.44082708e-01] [2.02737148e-02 4.55465421e-35 9.99955929e-01] [5.20273715e-01 5.00000000e-01 9.99955929e-01] [5.14808044e-01 0.00000000e+00 9.56433268e-01] [1.48080442e-02 5.00000000e-01 9.56433268e-01] [6.28536758e-01 7.68956128e-01 3.89271332e-01] [6.28536758e-01 2.31043872e-01 3.89271332e-01] [1.28536758e-01 2.68956128e-01 3.89271332e-01] [1.28536758e-01 7.31043872e-01 3.89271332e-01]] cellpar = Cell([[6.471792224864964, -3.325522738844928e-18, -0.4975674477307093], [-4.339095404109116e-18, 8.456975465417969, -1.2723165418458434e-18], [1.1393104316471299, -1.5159065491959105e-18, 5.041695213702745]]) forces = [[-2.01727390e-09 3.67921096e-29 5.66644811e-09] [-2.01727390e-09 3.67921096e-29 5.66644811e-09] [ 1.91472510e-09 -1.56644089e-27 3.06419653e-09] [ 1.91472510e-09 -1.56644089e-27 3.06419653e-09] [-2.02496115e-09 1.90731458e-09 -9.73995905e-10] [-2.02496115e-09 -1.90731458e-09 -9.73995905e-10] [-2.02496115e-09 1.90731458e-09 -9.73995905e-10] [-2.02496115e-09 -1.90731458e-09 -9.73995905e-10] [ 9.86783564e-10 -8.47024253e-30 -2.82435817e-09] [ 9.86783564e-10 -8.47024253e-30 -2.82435817e-09] [ 7.27466814e-09 -4.74136602e-27 4.97138073e-09] [ 7.27466814e-09 -4.74136602e-27 4.97138073e-09] [-2.05449027e-09 1.00730399e-09 -4.46483762e-09] [-2.05449027e-09 -1.00730399e-09 -4.46483762e-09] [-2.05449027e-09 1.00730399e-09 -4.46483762e-09] [-2.05449027e-09 -1.00730399e-09 -4.46483762e-09]] stress = [-7.13076643e-11 -2.49971266e-10 -1.79383027e-10 2.77869124e-30 5.08984130e-11 1.77019505e-28] energy per atom = -5.041842814007205 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0