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 16:34:39 -101.439766 0.492668 BFGS: 1 16:34:39 -101.449805 0.485657 BFGS: 2 16:34:40 -101.515743 0.435230 BFGS: 3 16:34:40 -101.572806 0.383799 BFGS: 4 16:34:40 -101.621404 0.331445 BFGS: 5 16:34:40 -101.661883 0.278232 BFGS: 6 16:34:40 -101.694545 0.224215 BFGS: 7 16:34:40 -101.719662 0.233352 BFGS: 8 16:34:40 -101.737507 0.235259 BFGS: 9 16:34:40 -101.748419 0.212383 BFGS: 10 16:34:40 -101.752910 0.156553 BFGS: 11 16:34:40 -101.754679 0.107258 BFGS: 12 16:34:40 -101.757648 0.060716 BFGS: 13 16:34:40 -101.758331 0.051292 BFGS: 14 16:34:40 -101.758739 0.046013 BFGS: 15 16:34:41 -101.759104 0.038777 BFGS: 16 16:34:41 -101.759504 0.039249 BFGS: 17 16:34:41 -101.759781 0.043725 BFGS: 18 16:34:41 -101.760061 0.049143 BFGS: 19 16:34:41 -101.760502 0.054594 BFGS: 20 16:34:42 -101.761226 0.057318 BFGS: 21 16:34:42 -101.762079 0.052286 BFGS: 22 16:34:42 -101.762713 0.041049 BFGS: 23 16:34:42 -101.763070 0.045455 BFGS: 24 16:34:43 -101.763373 0.041865 BFGS: 25 16:34:44 -101.763780 0.031184 BFGS: 26 16:34:44 -101.764231 0.037664 BFGS: 27 16:34:44 -101.764623 0.049865 BFGS: 28 16:34:44 -101.764966 0.054278 BFGS: 29 16:34:45 -101.765332 0.046008 BFGS: 30 16:34:45 -101.765685 0.027163 BFGS: 31 16:34:45 -101.765924 0.023466 BFGS: 32 16:34:46 -101.766060 0.024729 BFGS: 33 16:34:46 -101.766190 0.021841 BFGS: 34 16:34:47 -101.766390 0.020398 BFGS: 35 16:34:47 -101.766660 0.039043 BFGS: 36 16:34:48 -101.766947 0.051383 BFGS: 37 16:34:48 -101.767217 0.050673 BFGS: 38 16:34:48 -101.767507 0.037096 BFGS: 39 16:34:48 -101.767824 0.027235 BFGS: 40 16:34:49 -101.768076 0.024899 BFGS: 41 16:34:50 -101.768204 0.023838 BFGS: 42 16:34:51 -101.768267 0.019978 BFGS: 43 16:34:51 -101.768325 0.013363 BFGS: 44 16:34:51 -101.768377 0.005831 BFGS: 45 16:34:51 -101.768401 0.003862 BFGS: 46 16:34:51 -101.768405 0.002803 BFGS: 47 16:34:52 -101.768406 0.001858 BFGS: 48 16:34:53 -101.768407 0.001176 BFGS: 49 16:34:53 -101.768408 0.001167 BFGS: 50 16:34:54 -101.768408 0.000769 BFGS: 51 16:34:55 -101.768408 0.000556 BFGS: 52 16:34:55 -101.768408 0.000307 BFGS: 53 16:34:55 -101.768408 0.000087 BFGS: 54 16:34:56 -101.768408 0.000061 BFGS: 55 16:34:56 -101.768408 0.000057 BFGS: 56 16:34:56 -101.768408 0.000048 BFGS: 57 16:34:56 -101.768408 0.000048 BFGS: 58 16:34:56 -101.768408 0.000039 BFGS: 59 16:34:57 -101.768408 0.000042 BFGS: 60 16:34:57 -101.768408 0.000038 BFGS: 61 16:34:57 -101.768408 0.000030 BFGS: 62 16:34:57 -101.768408 0.000032 BFGS: 63 16:34:57 -101.768408 0.000038 BFGS: 64 16:34:58 -101.768408 0.000032 BFGS: 65 16:34:58 -101.768408 0.000021 BFGS: 66 16:34:58 -101.768408 0.000018 BFGS: 67 16:34:58 -101.768408 0.000018 BFGS: 68 16:34:58 -101.768408 0.000021 BFGS: 69 16:34:59 -101.768408 0.000018 BFGS: 70 16:34:59 -101.768408 0.000015 BFGS: 71 16:34:59 -101.768408 0.000014 BFGS: 72 16:34:59 -101.768408 0.000009 BFGS: 73 16:35:00 -101.768408 0.000005 BFGS: 74 16:35:00 -101.768408 0.000003 BFGS: 75 16:35:00 -101.768408 0.000002 BFGS: 76 16:35:00 -101.768408 0.000001 BFGS: 77 16:35:00 -101.768408 0.000001 BFGS: 78 16:35:00 -101.768408 0.000000 BFGS: 79 16:35:00 -101.768408 0.000000 BFGS: 80 16:35:00 -101.768408 0.000000 BFGS: 81 16:35:00 -101.768408 0.000000 BFGS: 82 16:35:01 -101.768408 0.000000 BFGS: 83 16:35:01 -101.768408 0.000000 BFGS: 84 16:35:01 -101.768408 0.000000 BFGS: 85 16:35:02 -101.768408 0.000000 BFGS: 86 16:35:02 -101.768408 0.000000 BFGS: 87 16:35:02 -101.768408 0.000000 BFGS: 88 16:35:02 -101.768408 0.000000 BFGS: 89 16:35:03 -101.768408 0.000000 BFGS: 90 16:35:03 -101.768408 0.000000 BFGS: 91 16:35:03 -101.768408 0.000000 BFGS: 92 16:35:03 -101.768408 0.000000 BFGS: 93 16:35:03 -101.768408 0.000000 BFGS: 94 16:35:03 -101.768408 0.000000 BFGS: 95 16:35:03 -101.768408 0.000000 BFGS: 96 16:35:03 -101.768408 0.000000 BFGS: 97 16:35:04 -101.768408 0.000000 BFGS: 98 16:35:04 -101.768408 0.000000 BFGS: 99 16:35:04 -101.768408 0.000000 BFGS: 100 16:35:04 -101.768408 0.000000 BFGS: 101 16:35:04 -101.768408 0.000000 BFGS: 102 16:35:05 -101.768408 0.000000 BFGS: 103 16:35:05 -101.768408 0.000000 BFGS: 104 16:35:05 -101.768408 0.000000 BFGS: 105 16:35:05 -101.768408 0.000000 BFGS: 106 16:35:05 -101.768408 0.000000 BFGS: 107 16:35:05 -101.768408 0.000000 BFGS: 108 16:35:05 -101.768408 0.000000 BFGS: 109 16:35:05 -101.768408 0.000000 BFGS: 110 16:35:05 -101.768408 0.000000 BFGS: 111 16:35:05 -101.768408 0.000000 BFGS: 112 16:35:05 -101.768408 0.000000 BFGS: 113 16:35:05 -101.768408 0.000000 BFGS: 114 16:35:05 -101.768408 0.000000 BFGS: 115 16:35:06 -101.768408 0.000000 BFGS: 116 16:35:06 -101.768408 0.000000 BFGS: 117 16:35:06 -101.768408 0.000000 BFGS: 118 16:35:07 -101.768408 0.000000 Minimization converged after 118 steps. Maximum force component: 9.850625727440833e-09 eV/Angstrom Maximum stress component: 2.381688193845206e-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 8.42368455e-34 4.26739652e-01] [8.03570303e-35 0.00000000e+00 2.83852655e-01] [5.83495685e-36 2.52710536e-33 1.40990200e-01] [0.00000000e+00 0.00000000e+00 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 0.00000000e+00 7.83853201e-01] [0.00000000e+00 5.00000000e-01 7.83853201e-01] [5.00000000e-01 0.00000000e+00 6.40989655e-01] [5.25578357e-35 5.00000000e-01 6.40989655e-01] [5.00000000e-01 2.52710536e-33 4.98137210e-01] [0.00000000e+00 5.00000000e-01 4.98137210e-01] [5.00000000e-01 5.89657918e-33 3.55284761e-01] [6.27781712e-42 5.00000000e-01 3.55284761e-01] [5.00000000e-01 0.00000000e+00 2.12421428e-01] [2.42151343e-35 5.00000000e-01 2.12421428e-01] [5.00000000e-01 8.42368455e-34 6.95580949e-02] [2.65405481e-38 5.00000000e-01 6.95580949e-02] [5.00000000e-01 1.51626322e-32 9.26705646e-01] [3.73228033e-37 5.00000000e-01 9.26705646e-01] [1.49287280e-36 5.05421073e-33 8.55266181e-01] [0.00000000e+00 0.00000000e+00 7.12421428e-01] [5.64158451e-36 0.00000000e+00 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([[3.6581235852066523, -2.909142920461795e-37, 7.073771496555815e-40], [-1.9656499701453546e-37, 3.658123585206652, -7.79618973928318e-18], [-4.368761372747868e-38, -5.478021826981668e-17, 25.604900796338757]]) forces = [[ 8.14184322e-48 1.02091167e-26 -4.77185797e-09] [ 3.28098064e-48 4.11386525e-27 -1.92295199e-09] [ 9.01797088e-32 -4.85320535e-27 2.26843317e-09] [ 4.50898544e-32 1.53253699e-26 -7.16325324e-09] [ 1.68073423e-47 2.10749396e-26 -9.85062573e-09] [-1.36427335e-47 -1.71065880e-26 7.99587819e-09] [-1.68063793e-47 -2.10734615e-26 9.85006134e-09] [-2.04539838e-49 -2.56383819e-28 1.19878881e-10] [-2.04539838e-49 -2.56473998e-28 1.19878881e-10] [ 2.12825711e-49 2.66863715e-28 -1.24735154e-10] [ 2.12825711e-49 2.66863715e-28 -1.24735154e-10] [-1.80359418e-31 -3.91501261e-27 1.82975309e-09] [ 5.41078253e-31 -3.91465189e-27 1.82975309e-09] [-1.80359418e-31 4.27090061e-27 -1.99626781e-09] [ 3.40607362e-48 4.27090061e-27 -1.99626781e-09] [-3.60718835e-31 -4.54913725e-27 2.12631880e-09] [-3.62796932e-48 -4.54913725e-27 2.12631880e-09] [ 2.88540270e-48 3.61793736e-27 -1.69110747e-09] [ 2.88540270e-48 3.61802754e-27 -1.69110747e-09] [-1.68916781e-48 -2.11805987e-27 9.90005417e-10] [-1.80359418e-31 -2.11805987e-27 9.90005417e-10] [-2.16723926e-48 -2.71751715e-27 1.27019861e-09] [ 4.50898544e-32 7.34583657e-27 -3.43352806e-09] [ 3.60718835e-31 -3.20389860e-27 1.49753886e-09] [ 1.80359418e-31 3.73451086e-27 -1.74555311e-09] [-4.01677555e-48 -5.03702495e-27 2.35419449e-09] [-4.50898544e-32 -5.90135302e-27 2.75835992e-09] [ 9.01797088e-32 3.45431438e-27 -1.61458606e-09]] stress = [-1.86677748e-12 -1.86677748e-12 -2.38168819e-12 1.29440422e-27 1.95904926e-49 -8.84603853e-65] energy per atom = -3.634585994539272 =============================================== 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.