element(s): ['Ca', 'Si'] AFLOW prototype label: AB2_tI24_141_c_h Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8081', '3.520635', '0.031723534', '0.15005553'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Si'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0.78172353 0.27505553]] spacegroup = 141 cell = [[5.8081, 0, 0], [0, 5.8081, 0], [0, 0, 20.4482]] ========================================= Step Time Energy fmax BFGS: 0 15:41:16 -98.473992 4.799039 BFGS: 1 15:41:16 -101.798833 4.825878 BFGS: 2 15:41:16 -105.464685 4.619729 BFGS: 3 15:41:16 -108.938096 4.001020 BFGS: 4 15:41:16 -111.152970 3.168332 BFGS: 5 15:41:16 -111.675643 2.762478 BFGS: 6 15:41:16 -111.935489 2.672557 BFGS: 7 15:41:16 -112.205905 2.618526 BFGS: 8 15:41:16 -112.479401 2.560945 BFGS: 9 15:41:16 -112.753693 2.505633 BFGS: 10 15:41:16 -113.027442 2.450310 BFGS: 11 15:41:16 -113.300018 2.393783 BFGS: 12 15:41:16 -113.571195 2.335390 BFGS: 13 15:41:17 -113.841166 2.274966 BFGS: 14 15:41:17 -114.109995 2.211807 BFGS: 15 15:41:17 -114.377709 2.145976 BFGS: 16 15:41:17 -114.644628 2.077539 BFGS: 17 15:41:17 -114.910908 2.005859 BFGS: 18 15:41:17 -115.176739 1.931319 BFGS: 19 15:41:17 -115.442248 1.856590 BFGS: 20 15:41:17 -115.707666 1.775082 BFGS: 21 15:41:17 -115.972890 1.690094 BFGS: 22 15:41:17 -116.237944 1.601417 BFGS: 23 15:41:17 -116.503567 1.508885 BFGS: 24 15:41:17 -116.769311 1.411980 BFGS: 25 15:41:17 -117.034621 1.317598 BFGS: 26 15:41:17 -117.299228 1.248459 BFGS: 27 15:41:17 -117.562722 1.223439 BFGS: 28 15:41:17 -117.824477 1.210980 BFGS: 29 15:41:17 -118.083695 1.201035 BFGS: 30 15:41:17 -118.339352 1.184508 BFGS: 31 15:41:17 -118.590411 1.158892 BFGS: 32 15:41:17 -118.835154 1.122910 BFGS: 33 15:41:17 -119.069257 1.073599 BFGS: 34 15:41:17 -119.285487 1.009724 BFGS: 35 15:41:17 -119.481605 0.931108 BFGS: 36 15:41:17 -119.654425 0.830416 BFGS: 37 15:41:17 -119.800324 0.706468 BFGS: 38 15:41:17 -119.915525 0.554549 BFGS: 39 15:41:17 -119.996001 0.475562 BFGS: 40 15:41:17 -120.038417 0.583529 BFGS: 41 15:41:17 -120.048672 0.600772 BFGS: 42 15:41:17 -120.059012 0.562383 BFGS: 43 15:41:17 -120.085934 0.398900 BFGS: 44 15:41:17 -120.105199 0.245930 BFGS: 45 15:41:17 -120.119389 0.161663 BFGS: 46 15:41:17 -120.126831 0.074569 BFGS: 47 15:41:18 -120.127534 0.036191 BFGS: 48 15:41:18 -120.127728 0.024986 BFGS: 49 15:41:18 -120.127852 0.019450 BFGS: 50 15:41:18 -120.127896 0.015870 BFGS: 51 15:41:18 -120.127926 0.009343 BFGS: 52 15:41:18 -120.127940 0.005477 BFGS: 53 15:41:18 -120.127945 0.001644 BFGS: 54 15:41:18 -120.127946 0.000414 BFGS: 55 15:41:18 -120.127946 0.000081 BFGS: 56 15:41:18 -120.127946 0.000014 BFGS: 57 15:41:18 -120.127946 0.000001 BFGS: 58 15:41:18 -120.127946 0.000000 BFGS: 59 15:41:18 -120.127946 0.000000 Minimization converged after 59 steps. Maximum force component: 6.456243393984298e-09 eV/Angstrom Maximum stress component: 2.1548178141159556e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 1.33805568e-16 8.75000000e-01] [2.50000000e-01 1.33805568e-16 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [6.55090589e-33 7.82596341e-01 2.68505512e-01] [5.00000000e-01 7.17403659e-01 7.68505512e-01] [2.17403659e-01 5.00000000e-01 5.18505512e-01] [2.82596341e-01 3.83150790e-18 1.85055125e-02] [5.00000000e-01 7.82596341e-01 4.81494488e-01] [0.00000000e+00 7.17403659e-01 9.81494488e-01] [2.82596341e-01 5.00000000e-01 2.31494488e-01] [2.17403659e-01 1.10858979e-16 7.31494488e-01] [7.82596341e-01 1.10858979e-16 7.31494488e-01] [7.17403659e-01 5.00000000e-01 2.31494488e-01] [7.17403659e-01 3.83150790e-18 1.85055125e-02] [7.82596341e-01 5.00000000e-01 5.18505512e-01] [5.00000000e-01 2.82596341e-01 7.68505512e-01] [0.00000000e+00 2.17403659e-01 2.68505512e-01] [0.00000000e+00 2.82596341e-01 9.81494488e-01] [5.00000000e-01 2.17403659e-01 4.81494488e-01]] cellpar = Cell([[5.3797286460373295, -7.450622721403352e-37, 3.717673869053838e-38], [-8.862497408069594e-37, 5.379728646037331, -2.292075469916485e-17], [-1.1473376130983642e-37, -9.013950193582324e-16, 18.996008433664233]]) forces = [[ 2.48663532e-31 1.59144660e-30 2.80972658e-30] [ 1.32620550e-31 -1.06096440e-30 4.68287763e-31] [-5.30482201e-31 3.64706513e-31 -2.34143881e-31] [-3.35511162e-68 6.63102751e-32 3.74630210e-30] [ 5.30482201e-31 -6.63102751e-32 9.36575526e-31] [-5.30482201e-31 -1.98930825e-31 1.52193523e-30] [ 6.63102751e-32 2.12192880e-30 -1.17071941e-30] [ 1.98930825e-31 5.30482201e-31 -2.26016091e-48] [-5.30482201e-31 6.45624339e-09 5.12117750e-09] [ 2.65241101e-31 -6.45624339e-09 5.12117750e-09] [-6.45624339e-09 -2.43009682e-25 5.12117750e-09] [ 6.45624339e-09 -2.43013926e-25 5.12117750e-09] [-5.30482201e-31 6.45624339e-09 -5.12117750e-09] [ 4.64171926e-31 -6.45624339e-09 -5.12117750e-09] [ 6.45624339e-09 2.43011671e-25 -5.12117750e-09] [-6.45624339e-09 2.43010213e-25 -5.12117750e-09] [ 6.45624339e-09 2.43005438e-25 -5.12117750e-09] [-6.45624339e-09 2.43010213e-25 -5.12117750e-09] [-6.45624339e-09 -2.43008356e-25 5.12117750e-09] [ 6.45624339e-09 -2.43007560e-25 5.12117750e-09] [-1.32620550e-30 6.45624339e-09 5.12117750e-09] [-3.97861651e-31 -6.45624339e-09 5.12117750e-09] [-7.95723302e-31 6.45624339e-09 -5.12117750e-09] [ 1.06096440e-30 -6.45624339e-09 -5.12117750e-09]] stress = [-1.92825807e-10 -1.92825807e-10 -2.15481781e-10 1.31373196e-26 4.82456017e-34 -6.69542223e-50] energy per atom = -5.005331092846649 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0