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 13:23:50 -80.060385 0.329564 BFGS: 1 13:23:50 -80.069821 0.319790 BFGS: 2 13:23:50 -80.141160 0.224875 BFGS: 3 13:23:50 -80.168346 0.272274 BFGS: 4 13:23:50 -80.177089 0.274177 BFGS: 5 13:23:50 -80.219473 0.225468 BFGS: 6 13:23:50 -80.250309 0.198338 BFGS: 7 13:23:50 -80.262760 0.262254 BFGS: 8 13:23:50 -80.275979 0.285068 BFGS: 9 13:23:50 -80.290127 0.254075 BFGS: 10 13:23:50 -80.303193 0.164873 BFGS: 11 13:23:50 -80.309318 0.112085 BFGS: 12 13:23:50 -80.312496 0.103299 BFGS: 13 13:23:50 -80.314998 0.097788 BFGS: 14 13:23:50 -80.318182 0.089008 BFGS: 15 13:23:50 -80.320308 0.082329 BFGS: 16 13:23:50 -80.321348 0.079901 BFGS: 17 13:23:50 -80.322223 0.079275 BFGS: 18 13:23:50 -80.323840 0.078777 BFGS: 19 13:23:50 -80.326429 0.079512 BFGS: 20 13:23:51 -80.329290 0.080864 BFGS: 21 13:23:51 -80.330999 0.072314 BFGS: 22 13:23:51 -80.331691 0.069436 BFGS: 23 13:23:51 -80.332276 0.065733 BFGS: 24 13:23:51 -80.333256 0.057875 BFGS: 25 13:23:51 -80.334366 0.062568 BFGS: 26 13:23:51 -80.335181 0.063679 BFGS: 27 13:23:51 -80.335676 0.052329 BFGS: 28 13:23:51 -80.336188 0.047275 BFGS: 29 13:23:51 -80.336936 0.047369 BFGS: 30 13:23:51 -80.337776 0.042541 BFGS: 31 13:23:51 -80.338320 0.035073 BFGS: 32 13:23:51 -80.338561 0.030197 BFGS: 33 13:23:51 -80.338743 0.027096 BFGS: 34 13:23:51 -80.339062 0.025690 BFGS: 35 13:23:51 -80.339523 0.029578 BFGS: 36 13:23:51 -80.339960 0.035740 BFGS: 37 13:23:51 -80.340222 0.039783 BFGS: 38 13:23:51 -80.340406 0.041416 BFGS: 39 13:23:51 -80.340701 0.042746 BFGS: 40 13:23:51 -80.341342 0.045166 BFGS: 41 13:23:51 -80.342560 0.051520 BFGS: 42 13:23:51 -80.344194 0.073097 BFGS: 43 13:23:51 -80.345769 0.100041 BFGS: 44 13:23:51 -80.347344 0.116647 BFGS: 45 13:23:51 -80.348943 0.123910 BFGS: 46 13:23:52 -80.352379 0.141418 BFGS: 47 13:23:52 -80.356435 0.158756 BFGS: 48 13:23:52 -80.361402 0.173855 BFGS: 49 13:23:52 -80.367096 0.191340 BFGS: 50 13:23:52 -80.373559 0.205140 BFGS: 51 13:23:52 -80.380363 0.216690 BFGS: 52 13:23:52 -80.388296 0.222259 BFGS: 53 13:23:52 -80.395180 0.236602 BFGS: 54 13:23:52 -80.404014 0.278856 BFGS: 55 13:23:52 -80.412880 0.308634 BFGS: 56 13:23:52 -80.422991 0.341372 BFGS: 57 13:23:53 -80.433686 0.369468 BFGS: 58 13:23:53 -80.445419 0.397145 BFGS: 59 13:23:53 -80.458264 0.423184 BFGS: 60 13:23:53 -80.472787 0.448390 BFGS: 61 13:23:53 -80.488838 0.469878 BFGS: 62 13:23:53 -80.507281 0.486389 BFGS: 63 13:23:53 -80.527125 0.492628 BFGS: 64 13:23:53 -80.550522 0.485999 BFGS: 65 13:23:53 -80.572365 0.461274 BFGS: 66 13:23:53 -80.601704 0.409970 BFGS: 67 13:23:53 -80.618490 0.353028 BFGS: 68 13:23:53 -80.647759 0.215656 BFGS: 69 13:23:53 -80.658446 0.133065 BFGS: 70 13:23:53 -80.665162 0.066379 BFGS: 71 13:23:53 -80.666389 0.051548 BFGS: 72 13:23:53 -80.666955 0.037082 BFGS: 73 13:23:54 -80.667548 0.033130 BFGS: 74 13:23:54 -80.668359 0.029604 BFGS: 75 13:23:54 -80.668765 0.023823 BFGS: 76 13:23:54 -80.668927 0.019430 BFGS: 77 13:23:54 -80.669010 0.017537 BFGS: 78 13:23:54 -80.669126 0.015212 BFGS: 79 13:23:54 -80.669258 0.012492 BFGS: 80 13:23:54 -80.669350 0.008619 BFGS: 81 13:23:54 -80.669386 0.011888 BFGS: 82 13:23:54 -80.669402 0.011450 BFGS: 83 13:23:54 -80.669419 0.009054 BFGS: 84 13:23:54 -80.669443 0.005240 BFGS: 85 13:23:54 -80.669465 0.005462 BFGS: 86 13:23:54 -80.669478 0.004617 BFGS: 87 13:23:54 -80.669481 0.003528 BFGS: 88 13:23:54 -80.669482 0.002676 BFGS: 89 13:23:55 -80.669483 0.001773 BFGS: 90 13:23:55 -80.669484 0.001357 BFGS: 91 13:23:55 -80.669485 0.000857 BFGS: 92 13:23:55 -80.669485 0.000285 BFGS: 93 13:23:55 -80.669485 0.000060 BFGS: 94 13:23:55 -80.669485 0.000010 BFGS: 95 13:23:55 -80.669485 0.000008 BFGS: 96 13:23:55 -80.669485 0.000008 BFGS: 97 13:23:55 -80.669485 0.000006 BFGS: 98 13:23:55 -80.669485 0.000004 BFGS: 99 13:23:55 -80.669485 0.000001 BFGS: 100 13:23:55 -80.669485 0.000000 BFGS: 101 13:23:55 -80.669485 0.000000 BFGS: 102 13:23:56 -80.669485 0.000000 Minimization converged after 102 steps. Maximum force component: 7.274662950154662e-09 eV/Angstrom Maximum stress component: 2.4997223236449524e-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 = [[0.87743493 0. 0.53357809] [0.37743493 0.5 0.53357809] [0.31388933 0. 0.51388762] [0.81388933 0.5 0.51388762] [0.30064524 0.74847732 0.84408271] [0.30064524 0.25152268 0.84408271] [0.80064524 0.24847732 0.84408271] [0.80064524 0.75152268 0.84408271] [0.02027371 0. 0.99995593] [0.52027371 0.5 0.99995593] [0.51480804 0. 0.95643327] [0.01480804 0.5 0.95643327] [0.62853676 0.76895613 0.38927133] [0.62853676 0.23104387 0.38927133] [0.12853676 0.26895613 0.38927133] [0.12853676 0.73104387 0.38927133]] cellpar = Cell([[6.471792224865002, -1.787151182422669e-18, -0.4975674477301603], [-1.2089634307241708e-18, 8.456975465417967, 1.839713947072415e-17], [1.1393104316467022, 1.1191783706920256e-17, 5.04169521370284]]) forces = [[-2.01727483e-09 1.29205509e-26 5.66645367e-09] [-2.01727483e-09 1.29205509e-26 5.66645367e-09] [ 1.91472292e-09 6.67531879e-27 3.06419567e-09] [ 1.91472292e-09 6.67531879e-27 3.06419567e-09] [-2.02495754e-09 1.90731736e-09 -9.73995277e-10] [-2.02495754e-09 -1.90731736e-09 -9.73995277e-10] [-2.02495754e-09 1.90731736e-09 -9.73995277e-10] [-2.02495754e-09 -1.90731736e-09 -9.73995277e-10] [ 9.86780062e-10 -6.43813095e-27 -2.82436548e-09] [ 9.86780062e-10 -6.43813095e-27 -2.82436548e-09] [ 7.27466295e-09 1.03979543e-26 4.97137874e-09] [ 7.27466295e-09 1.03979543e-26 4.97137874e-09] [-2.05448817e-09 1.00730373e-09 -4.46483609e-09] [-2.05448817e-09 -1.00730373e-09 -4.46483609e-09] [-2.05448817e-09 1.00730373e-09 -4.46483609e-09] [-2.05448817e-09 -1.00730373e-09 -4.46483609e-09]] stress = [-7.13086065e-11 -2.49972232e-10 -1.79384138e-10 2.37932080e-26 5.08985782e-11 -6.70155998e-27] energy per atom = -5.041842814007208 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0