element(s): ['Cu', 'Pd'] AFLOW prototype label: A4B_tP20_84_afjk_j Parameter names: ['a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8821', '1.2387753', '0.19168115', '0.60497871', '0.39735609', '0.20897351', '0.096119841', '0.29718957', '0.2495781'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.25 ] [0.19168115 0.60497871 0. ] [0.09611984 0.29718957 0.2495781 ] [0.39735609 0.20897351 0. ]] spacegroup = 84 cell = [[5.8821, 0, 0], [0, 5.8821, 0], [0, 0, 7.2866]] ========================================= Step Time Energy fmax BFGS: 0 16:50:52 -71.954831 0.423217 BFGS: 1 16:50:52 -71.971046 0.414732 BFGS: 2 16:50:52 -72.043391 0.330229 BFGS: 3 16:50:53 -72.054463 0.295576 BFGS: 4 16:50:53 -72.075495 0.265304 BFGS: 5 16:50:54 -72.101290 0.200502 BFGS: 6 16:50:54 -72.117688 0.195589 BFGS: 7 16:50:54 -72.123670 0.176421 BFGS: 8 16:50:55 -72.131233 0.134527 BFGS: 9 16:50:55 -72.137490 0.123320 BFGS: 10 16:50:56 -72.142694 0.067924 BFGS: 11 16:50:56 -72.144406 0.040508 BFGS: 12 16:50:57 -72.144873 0.047539 BFGS: 13 16:50:57 -72.145305 0.048295 BFGS: 14 16:50:57 -72.145817 0.050830 BFGS: 15 16:50:57 -72.146152 0.051262 BFGS: 16 16:50:57 -72.146362 0.050467 BFGS: 17 16:50:57 -72.146577 0.049344 BFGS: 18 16:50:58 -72.146924 0.047891 BFGS: 19 16:50:58 -72.147366 0.046648 BFGS: 20 16:50:58 -72.147787 0.046042 BFGS: 21 16:50:59 -72.148168 0.045644 BFGS: 22 16:50:59 -72.148677 0.049532 BFGS: 23 16:50:59 -72.149568 0.054399 BFGS: 24 16:50:59 -72.150932 0.050349 BFGS: 25 16:51:00 -72.152298 0.048248 BFGS: 26 16:51:00 -72.153079 0.039634 BFGS: 27 16:51:00 -72.153399 0.024914 BFGS: 28 16:51:01 -72.153585 0.018360 BFGS: 29 16:51:01 -72.153728 0.012355 BFGS: 30 16:51:01 -72.153782 0.008042 BFGS: 31 16:51:01 -72.153793 0.005270 BFGS: 32 16:51:02 -72.153797 0.003788 BFGS: 33 16:51:02 -72.153804 0.003162 BFGS: 34 16:51:02 -72.153810 0.002086 BFGS: 35 16:51:02 -72.153813 0.000977 BFGS: 36 16:51:03 -72.153813 0.000789 BFGS: 37 16:51:03 -72.153813 0.000786 BFGS: 38 16:51:03 -72.153813 0.000740 BFGS: 39 16:51:03 -72.153813 0.000516 BFGS: 40 16:51:04 -72.153813 0.000188 BFGS: 41 16:51:04 -72.153813 0.000029 BFGS: 42 16:51:04 -72.153813 0.000002 BFGS: 43 16:51:04 -72.153813 0.000000 BFGS: 44 16:51:05 -72.153813 0.000000 Minimization converged after 44 steps. Maximum force component: 5.335172353925817e-09 eV/Angstrom Maximum stress component: 5.983259811871771e-11 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', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.89770711e-48 1.33540143e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [1.95150542e-01 6.03248499e-01 4.22218725e-34] [8.04849458e-01 3.96751501e-01 5.27773406e-35] [3.96751501e-01 1.95150542e-01 5.00000000e-01] [6.03248499e-01 8.04849458e-01 5.00000000e-01] [9.84221049e-02 2.98846452e-01 2.49672405e-01] [9.01577895e-01 7.01153548e-01 2.49672405e-01] [7.01153548e-01 9.84221049e-02 7.49672405e-01] [2.98846452e-01 9.01577895e-01 7.49672405e-01] [9.01577895e-01 7.01153548e-01 7.50327595e-01] [9.84221049e-02 2.98846452e-01 7.50327595e-01] [2.98846452e-01 9.01577895e-01 2.50327595e-01] [7.01153548e-01 9.84221049e-02 2.50327595e-01] [3.98899928e-01 2.04604755e-01 5.27773406e-35] [6.01100072e-01 7.95395245e-01 3.16664044e-34] [7.95395245e-01 3.98899928e-01 5.00000000e-01] [2.04604755e-01 6.01100072e-01 5.00000000e-01]] cellpar = Cell([[5.76884196153504, -5.378534520636472e-19, -4.508680526850339e-31], [5.378534520636474e-19, 5.768841961535052, -6.60835729392594e-18], [-1.628481374183279e-31, -7.918925006220332e-18, 7.29832129198351]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.84425868e-31 -3.55532335e-32 1.34938133e-31] [ 5.68851736e-31 -5.30364451e-50 -4.44590225e-62] [-5.33517235e-09 -2.09579197e-09 2.40078377e-27] [ 5.33517235e-09 2.09579197e-09 -2.40087373e-27] [ 2.09579197e-09 -5.33517235e-09 6.11148761e-27] [-2.09579197e-09 5.33517235e-09 -6.11157757e-27] [-1.58844424e-10 4.12803029e-10 -2.33798793e-09] [ 1.58844424e-10 -4.12803029e-10 -2.33798793e-09] [-4.12803029e-10 -1.58844424e-10 -2.33798793e-09] [ 4.12803029e-10 1.58844424e-10 -2.33798793e-09] [ 1.58844424e-10 -4.12803029e-10 2.33798793e-09] [-1.58844424e-10 4.12803029e-10 2.33798793e-09] [ 4.12803029e-10 1.58844424e-10 2.33798793e-09] [-4.12803029e-10 -1.58844424e-10 2.33798793e-09] [-7.49740505e-10 4.57028235e-09 -5.23508397e-27] [ 7.49740505e-10 -4.57028235e-09 5.23490406e-27] [-4.57028235e-09 -7.49740505e-10 8.59027008e-28] [ 4.57028235e-09 7.49740505e-10 -8.58847090e-28]] stress = [-5.98325981e-11 -5.98325981e-11 5.07766693e-11 -1.69689781e-26 -3.65947558e-33 3.12648796e-46] energy per atom = -3.607690672332468 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0