element(s): ['Cu', 'Pd'] AFLOW prototype label: A3B_tP28_99_4a3b7c_3a4b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7346', '6.8826113', '0.42762471', '0.28539025', '0.14275575', '0.99865992', '0.85425445', '0.71049542', '0.56838314', '0.71015382', '0.56852204', '0.8539473', '0.99814282', '0.14221591', '0.28571418', '0.4277781', '0.78210762', '0.6392198', '0.49796739', '0.35670564', '0.21411737', '0.070511556', '0.92625171'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0.42762471] [0. 0. 0.28539025] [0. 0. 0.14275575] [0. 0. 0.99865992] [0.5 0.5 0.71015382] [0.5 0.5 0.56852204] [0.5 0.5 0.8539473 ] [0.5 0. 0.78210762] [0.5 0. 0.6392198 ] [0.5 0. 0.49796739] [0.5 0. 0.35670564] [0.5 0. 0.21411737] [0.5 0. 0.07051156] [0.5 0. 0.92625171] [0. 0. 0.85425445] [0. 0. 0.71049542] [0. 0. 0.56838314] [0.5 0.5 0.99814282] [0.5 0.5 0.14221591] [0.5 0.5 0.28571418] [0.5 0.5 0.4277781 ]] spacegroup = 99 cell = [[3.7346, 0, 0], [0, 3.7346, 0], [0, 0, 25.7038]] ========================================= Step Time Energy fmax BFGS: 0 15:57:41 -101.439766 0.4927 BFGS: 1 15:57:41 -101.449805 0.4857 BFGS: 2 15:57:41 -101.515743 0.4352 BFGS: 3 15:57:41 -101.572806 0.3838 BFGS: 4 15:57:41 -101.621404 0.3314 BFGS: 5 15:57:41 -101.661883 0.2782 BFGS: 6 15:57:41 -101.694545 0.2242 BFGS: 7 15:57:41 -101.719662 0.2334 BFGS: 8 15:57:41 -101.737507 0.2353 BFGS: 9 15:57:41 -101.748419 0.2124 BFGS: 10 15:57:41 -101.752910 0.1566 BFGS: 11 15:57:41 -101.754679 0.1073 BFGS: 12 15:57:41 -101.757648 0.0607 BFGS: 13 15:57:41 -101.758331 0.0513 BFGS: 14 15:57:41 -101.758739 0.0460 BFGS: 15 15:57:41 -101.759104 0.0388 BFGS: 16 15:57:41 -101.759504 0.0392 BFGS: 17 15:57:41 -101.759781 0.0437 BFGS: 18 15:57:41 -101.760061 0.0491 BFGS: 19 15:57:41 -101.760502 0.0546 BFGS: 20 15:57:41 -101.761226 0.0573 BFGS: 21 15:57:41 -101.762079 0.0523 BFGS: 22 15:57:41 -101.762713 0.0410 BFGS: 23 15:57:41 -101.763070 0.0455 BFGS: 24 15:57:41 -101.763373 0.0419 BFGS: 25 15:57:41 -101.763780 0.0312 BFGS: 26 15:57:41 -101.764231 0.0377 BFGS: 27 15:57:41 -101.764623 0.0499 BFGS: 28 15:57:41 -101.764966 0.0543 BFGS: 29 15:57:41 -101.765332 0.0460 BFGS: 30 15:57:41 -101.765685 0.0272 BFGS: 31 15:57:41 -101.765924 0.0235 BFGS: 32 15:57:41 -101.766060 0.0247 BFGS: 33 15:57:41 -101.766190 0.0218 BFGS: 34 15:57:41 -101.766390 0.0204 BFGS: 35 15:57:41 -101.766660 0.0390 BFGS: 36 15:57:41 -101.766947 0.0514 BFGS: 37 15:57:41 -101.767217 0.0507 BFGS: 38 15:57:41 -101.767507 0.0371 BFGS: 39 15:57:41 -101.767824 0.0272 BFGS: 40 15:57:41 -101.768076 0.0249 BFGS: 41 15:57:41 -101.768204 0.0238 BFGS: 42 15:57:41 -101.768267 0.0200 BFGS: 43 15:57:41 -101.768325 0.0134 BFGS: 44 15:57:41 -101.768377 0.0058 BFGS: 45 15:57:41 -101.768401 0.0039 BFGS: 46 15:57:41 -101.768405 0.0028 BFGS: 47 15:57:41 -101.768406 0.0019 BFGS: 48 15:57:41 -101.768407 0.0012 BFGS: 49 15:57:41 -101.768408 0.0012 BFGS: 50 15:57:41 -101.768408 0.0008 BFGS: 51 15:57:41 -101.768408 0.0006 BFGS: 52 15:57:41 -101.768408 0.0003 BFGS: 53 15:57:41 -101.768408 0.0001 BFGS: 54 15:57:41 -101.768408 0.0001 BFGS: 55 15:57:41 -101.768408 0.0001 BFGS: 56 15:57:41 -101.768408 0.0000 BFGS: 57 15:57:41 -101.768408 0.0000 BFGS: 58 15:57:41 -101.768408 0.0000 BFGS: 59 15:57:41 -101.768408 0.0000 BFGS: 60 15:57:41 -101.768408 0.0000 BFGS: 61 15:57:41 -101.768408 0.0000 BFGS: 62 15:57:41 -101.768408 0.0000 BFGS: 63 15:57:41 -101.768408 0.0000 BFGS: 64 15:57:41 -101.768408 0.0000 BFGS: 65 15:57:41 -101.768408 0.0000 BFGS: 66 15:57:41 -101.768408 0.0000 BFGS: 67 15:57:41 -101.768408 0.0000 BFGS: 68 15:57:41 -101.768408 0.0000 BFGS: 69 15:57:41 -101.768408 0.0000 BFGS: 70 15:57:41 -101.768408 0.0000 BFGS: 71 15:57:42 -101.768408 0.0000 BFGS: 72 15:57:42 -101.768408 0.0000 BFGS: 73 15:57:42 -101.768408 0.0000 BFGS: 74 15:57:42 -101.768408 0.0000 BFGS: 75 15:57:42 -101.768408 0.0000 BFGS: 76 15:57:42 -101.768408 0.0000 BFGS: 77 15:57:42 -101.768408 0.0000 BFGS: 78 15:57:42 -101.768408 0.0000 BFGS: 79 15:57:42 -101.768408 0.0000 BFGS: 80 15:57:42 -101.768408 0.0000 BFGS: 81 15:57:42 -101.768408 0.0000 BFGS: 82 15:57:42 -101.768408 0.0000 BFGS: 83 15:57:42 -101.768408 0.0000 BFGS: 84 15:57:42 -101.768408 0.0000 BFGS: 85 15:57:42 -101.768408 0.0000 BFGS: 86 15:57:42 -101.768408 0.0000 BFGS: 87 15:57:42 -101.768408 0.0000 BFGS: 88 15:57:42 -101.768408 0.0000 BFGS: 89 15:57:42 -101.768408 0.0000 BFGS: 90 15:57:42 -101.768408 0.0000 BFGS: 91 15:57:42 -101.768408 0.0000 BFGS: 92 15:57:42 -101.768408 0.0000 BFGS: 93 15:57:42 -101.768408 0.0000 BFGS: 94 15:57:42 -101.768408 0.0000 BFGS: 95 15:57:42 -101.768408 0.0000 BFGS: 96 15:57:42 -101.768408 0.0000 BFGS: 97 15:57:42 -101.768408 0.0000 BFGS: 98 15:57:42 -101.768408 0.0000 BFGS: 99 15:57:42 -101.768408 0.0000 BFGS: 100 15:57:42 -101.768408 0.0000 BFGS: 101 15:57:42 -101.768408 0.0000 BFGS: 102 15:57:42 -101.768408 0.0000 BFGS: 103 15:57:42 -101.768408 0.0000 BFGS: 104 15:57:42 -101.768408 0.0000 BFGS: 105 15:57:42 -101.768408 0.0000 BFGS: 106 15:57:42 -101.768408 0.0000 BFGS: 107 15:57:42 -101.768408 0.0000 BFGS: 108 15:57:42 -101.768408 0.0000 BFGS: 109 15:57:42 -101.768408 0.0000 BFGS: 110 15:57:42 -101.768408 0.0000 BFGS: 111 15:57:42 -101.768408 0.0000 BFGS: 112 15:57:42 -101.768408 0.0000 BFGS: 113 15:57:42 -101.768408 0.0000 BFGS: 114 15:57:42 -101.768408 0.0000 BFGS: 115 15:57:42 -101.768408 0.0000 BFGS: 116 15:57:42 -101.768408 0.0000 BFGS: 117 15:57:42 -101.768408 0.0000 BFGS: 118 15:57:42 -101.768408 0.0000 Minimization converged after 118 steps. Maximum force component: 9.850573219284364e-09 eV/Angstrom Maximum stress component: 2.382333639556375e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 5.05421073e-33 4.26739652e-01] [1.54496712e-35 5.89657918e-33 2.83852655e-01] [0.00000000e+00 8.42368455e-34 1.40990200e-01] [0.00000000e+00 3.36947382e-32 9.98103204e-01] [5.00000000e-01 5.00000000e-01 7.12421428e-01] [5.00000000e-01 5.00000000e-01 5.69534772e-01] [5.00000000e-01 5.00000000e-01 8.55308084e-01] [5.00000000e-01 1.17931584e-32 7.83853201e-01] [1.60160101e-36 5.00000000e-01 7.83853201e-01] [5.00000000e-01 1.01084215e-32 6.40989655e-01] [2.23051380e-36 5.00000000e-01 6.40989655e-01] [5.00000000e-01 1.85321060e-32 4.98137210e-01] [0.00000000e+00 5.00000000e-01 4.98137210e-01] [5.00000000e-01 1.76897375e-32 3.55284761e-01] [3.00338914e-36 5.00000000e-01 3.55284761e-01] [5.00000000e-01 1.26355268e-32 2.12421428e-01] [0.00000000e+00 5.00000000e-01 2.12421428e-01] [5.00000000e-01 3.36947382e-33 6.95580949e-02] [0.00000000e+00 5.00000000e-01 6.95580949e-02] [5.00000000e-01 0.00000000e+00 9.26705646e-01] [0.00000000e+00 5.00000000e-01 9.26705646e-01] [0.00000000e+00 0.00000000e+00 8.55266181e-01] [2.64450356e-38 0.00000000e+00 7.12421428e-01] [7.64070162e-37 1.34778953e-32 5.69576675e-01] [5.00000000e-01 5.00000000e-01 9.98145114e-01] [5.00000000e-01 5.00000000e-01 1.40989638e-01] [5.00000000e-01 5.00000000e-01 2.83853218e-01] [5.00000000e-01 5.00000000e-01 4.26697742e-01]] cellpar = Cell([[3.6581235852066536, 4.965240038651458e-37, 1.5151770370170014e-41], [-4.221377164972991e-37, 3.658123585206653, 1.012001323481652e-17], [-9.357733587739601e-40, 7.048641235501504e-17, 25.604900796338736]]) forces = [[ 1.74396138e-49 -1.31362557e-26 -4.77187748e-09] [ 7.02779773e-50 -5.29367996e-27 -1.92296630e-09] [-8.29028813e-50 6.24468629e-27 2.26841257e-09] [ 2.61791766e-49 -1.97192645e-26 -7.16322187e-09] [ 3.60005456e-49 -2.71171356e-26 -9.85057322e-09] [-2.92224394e-49 2.20117593e-26 7.99592823e-09] [-3.59989562e-49 2.71159384e-26 9.85013832e-09] [-4.37872584e-51 3.29787538e-28 1.19811961e-10] [-4.37872584e-51 3.29824174e-28 1.19811961e-10] [ 4.56004753e-51 -3.43527181e-28 -1.24773337e-10] [ 4.56004753e-51 -3.43482092e-28 -1.24773337e-10] [-6.68706439e-50 5.03688992e-27 1.82973386e-09] [-6.68706439e-50 5.03716045e-27 1.82973386e-09] [ 7.29571381e-50 -5.49562097e-27 -1.99627428e-09] [ 7.29571381e-50 -5.49562097e-27 -1.99627428e-09] [-7.77105151e-50 5.85348510e-27 2.12633755e-09] [-7.77105151e-50 5.85348510e-27 2.12633755e-09] [ 6.18031965e-50 -4.65528413e-27 -1.69107691e-09] [ 6.18031965e-50 -4.65527850e-27 -1.69107691e-09] [-3.61807494e-50 2.72528727e-27 9.89988111e-10] [-3.61807494e-50 2.72528727e-27 9.89988111e-10] [-4.64202728e-50 3.49657153e-27 1.27016491e-09] [ 1.25482722e-49 -9.45170969e-27 -3.43349447e-09] [-5.47315790e-50 4.12261432e-27 1.49758127e-09] [ 6.37939048e-50 -4.80450564e-27 -1.74554724e-09] [-8.60364334e-50 6.48062853e-27 2.35415373e-09] [-1.00809309e-49 7.59374480e-27 2.75837342e-09] [ 5.90069731e-50 -4.44465511e-27 -1.61456583e-09]] stress = [-1.86697570e-12 -1.86697570e-12 -2.38233364e-12 -1.93273524e-27 4.19736321e-51 1.00499796e-65] energy per atom = -3.634585994539269 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_tP28_99_4a3b7c_3a4b, while relaxed is A3B_tP28_123_aeg2h3i_c2gh. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.