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 13:43:37 -98.473992 4.7990 BFGS: 1 13:43:37 -101.798833 4.8259 BFGS: 2 13:43:37 -105.464685 4.6197 BFGS: 3 13:43:37 -108.938096 4.0010 BFGS: 4 13:43:37 -111.152970 3.1683 BFGS: 5 13:43:37 -111.675643 2.7625 BFGS: 6 13:43:37 -111.935489 2.6726 BFGS: 7 13:43:37 -112.205905 2.6185 BFGS: 8 13:43:37 -112.479401 2.5609 BFGS: 9 13:43:37 -112.753693 2.5056 BFGS: 10 13:43:37 -113.027442 2.4503 BFGS: 11 13:43:37 -113.300018 2.3938 BFGS: 12 13:43:37 -113.571195 2.3354 BFGS: 13 13:43:37 -113.841166 2.2750 BFGS: 14 13:43:37 -114.109995 2.2118 BFGS: 15 13:43:37 -114.377709 2.1460 BFGS: 16 13:43:37 -114.644628 2.0775 BFGS: 17 13:43:37 -114.910908 2.0059 BFGS: 18 13:43:37 -115.176739 1.9313 BFGS: 19 13:43:37 -115.442248 1.8566 BFGS: 20 13:43:37 -115.707666 1.7751 BFGS: 21 13:43:37 -115.972890 1.6901 BFGS: 22 13:43:37 -116.237944 1.6014 BFGS: 23 13:43:37 -116.503567 1.5089 BFGS: 24 13:43:37 -116.769311 1.4120 BFGS: 25 13:43:37 -117.034621 1.3176 BFGS: 26 13:43:37 -117.299228 1.2485 BFGS: 27 13:43:37 -117.562722 1.2234 BFGS: 28 13:43:37 -117.824477 1.2110 BFGS: 29 13:43:37 -118.083695 1.2010 BFGS: 30 13:43:37 -118.339352 1.1845 BFGS: 31 13:43:37 -118.590411 1.1589 BFGS: 32 13:43:38 -118.835154 1.1229 BFGS: 33 13:43:38 -119.069257 1.0736 BFGS: 34 13:43:38 -119.285487 1.0097 BFGS: 35 13:43:38 -119.481605 0.9311 BFGS: 36 13:43:38 -119.654425 0.8304 BFGS: 37 13:43:38 -119.800324 0.7065 BFGS: 38 13:43:38 -119.915525 0.5545 BFGS: 39 13:43:38 -119.996001 0.4756 BFGS: 40 13:43:38 -120.038417 0.5835 BFGS: 41 13:43:38 -120.048672 0.6008 BFGS: 42 13:43:38 -120.059012 0.5624 BFGS: 43 13:43:38 -120.085934 0.3989 BFGS: 44 13:43:38 -120.105199 0.2459 BFGS: 45 13:43:38 -120.119389 0.1617 BFGS: 46 13:43:38 -120.126831 0.0746 BFGS: 47 13:43:38 -120.127534 0.0362 BFGS: 48 13:43:38 -120.127728 0.0250 BFGS: 49 13:43:38 -120.127852 0.0194 BFGS: 50 13:43:38 -120.127896 0.0159 BFGS: 51 13:43:38 -120.127926 0.0093 BFGS: 52 13:43:38 -120.127940 0.0055 BFGS: 53 13:43:38 -120.127945 0.0016 BFGS: 54 13:43:38 -120.127946 0.0004 BFGS: 55 13:43:38 -120.127946 0.0001 BFGS: 56 13:43:38 -120.127946 0.0000 BFGS: 57 13:43:38 -120.127946 0.0000 BFGS: 58 13:43:38 -120.127946 0.0000 BFGS: 59 13:43:38 -120.127946 0.0000 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