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 16:17:47 -98.473992 4.799039 BFGS: 1 16:17:48 -101.798833 4.825878 BFGS: 2 16:17:48 -105.464685 4.619729 BFGS: 3 16:17:48 -108.938096 4.001020 BFGS: 4 16:17:48 -111.152970 3.168332 BFGS: 5 16:17:48 -111.675643 2.762478 BFGS: 6 16:17:48 -111.935489 2.672557 BFGS: 7 16:17:48 -112.205905 2.618526 BFGS: 8 16:17:48 -112.479401 2.560945 BFGS: 9 16:17:48 -112.753693 2.505633 BFGS: 10 16:17:48 -113.027442 2.450310 BFGS: 11 16:17:48 -113.300018 2.393783 BFGS: 12 16:17:48 -113.571195 2.335390 BFGS: 13 16:17:48 -113.841166 2.274966 BFGS: 14 16:17:48 -114.109995 2.211807 BFGS: 15 16:17:48 -114.377709 2.145976 BFGS: 16 16:17:48 -114.644628 2.077539 BFGS: 17 16:17:48 -114.910908 2.005859 BFGS: 18 16:17:48 -115.176739 1.931319 BFGS: 19 16:17:48 -115.442248 1.856590 BFGS: 20 16:17:48 -115.707666 1.775082 BFGS: 21 16:17:48 -115.972890 1.690094 BFGS: 22 16:17:48 -116.237944 1.601417 BFGS: 23 16:17:48 -116.503567 1.508885 BFGS: 24 16:17:48 -116.769311 1.411980 BFGS: 25 16:17:48 -117.034621 1.317598 BFGS: 26 16:17:48 -117.299228 1.248459 BFGS: 27 16:17:48 -117.562722 1.223439 BFGS: 28 16:17:48 -117.824477 1.210980 BFGS: 29 16:17:48 -118.083695 1.201035 BFGS: 30 16:17:48 -118.339352 1.184508 BFGS: 31 16:17:48 -118.590411 1.158892 BFGS: 32 16:17:48 -118.835154 1.122910 BFGS: 33 16:17:49 -119.069257 1.073599 BFGS: 34 16:17:49 -119.285487 1.009724 BFGS: 35 16:17:49 -119.481605 0.931108 BFGS: 36 16:17:49 -119.654425 0.830416 BFGS: 37 16:17:49 -119.800324 0.706468 BFGS: 38 16:17:49 -119.915525 0.554549 BFGS: 39 16:17:49 -119.996001 0.475562 BFGS: 40 16:17:49 -120.038417 0.583529 BFGS: 41 16:17:49 -120.048672 0.600772 BFGS: 42 16:17:49 -120.059012 0.562383 BFGS: 43 16:17:49 -120.085934 0.398900 BFGS: 44 16:17:49 -120.105199 0.245930 BFGS: 45 16:17:49 -120.119389 0.161663 BFGS: 46 16:17:49 -120.126831 0.074569 BFGS: 47 16:17:49 -120.127534 0.036191 BFGS: 48 16:17:49 -120.127728 0.024986 BFGS: 49 16:17:49 -120.127852 0.019450 BFGS: 50 16:17:49 -120.127896 0.015870 BFGS: 51 16:17:49 -120.127926 0.009343 BFGS: 52 16:17:49 -120.127940 0.005477 BFGS: 53 16:17:49 -120.127945 0.001644 BFGS: 54 16:17:49 -120.127946 0.000414 BFGS: 55 16:17:49 -120.127946 0.000081 BFGS: 56 16:17:49 -120.127946 0.000014 BFGS: 57 16:17:49 -120.127946 0.000001 BFGS: 58 16:17:49 -120.127946 0.000000 BFGS: 59 16:17:49 -120.127946 0.000000 Minimization converged after 59 steps. Maximum force component: 6.456246841149624e-09 eV/Angstrom Maximum stress component: 2.1548304180218824e-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] [6.77750371e-33 7.50000000e-01 1.25000000e-01] [2.10388459e-32 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] [1.11782764e-32 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, 1.3975992518167846e-36, -1.0146922699706948e-52], [-1.0909096876272376e-36, 5.3797286460373295, -4.3616010184498306e-16], [1.6473212212922296e-67, -2.3315718372464548e-15, 18.99600843366423]]) forces = [[-2.15144001e-67 1.06096440e-30 3.74630210e-30] [ 3.31551376e-32 1.06096440e-30 2.22436687e-30] [ 1.06096440e-30 -3.31551376e-32 -5.15116539e-30] [-1.84889376e-68 9.11766283e-32 1.63900717e-30] [-1.06096440e-30 2.48663532e-32 4.68287763e-31] [ 6.72325003e-69 -3.31551376e-32 2.68804416e-48] [-1.65775688e-32 1.06096440e-30 6.67310062e-30] [ 4.97327064e-32 1.32620550e-30 3.74630210e-30] [-8.28878439e-32 6.45624684e-09 5.12119971e-09] [-6.63102751e-32 -6.45624684e-09 5.12119971e-09] [-6.45624684e-09 -6.28575996e-25 5.12119971e-09] [ 6.45624684e-09 -6.28576394e-25 5.12119971e-09] [ 1.98930825e-31 6.45624684e-09 -5.12119971e-09] [-2.98396238e-31 -6.45624684e-09 -5.12119971e-09] [ 6.45624684e-09 6.28577190e-25 -5.12119971e-09] [-6.45624684e-09 6.28576262e-25 -5.12119971e-09] [ 6.45624684e-09 6.28576726e-25 -5.12119971e-09] [-6.45624684e-09 6.28576792e-25 -5.12119971e-09] [-6.45624684e-09 -6.28576063e-25 5.12119971e-09] [ 6.45624684e-09 -6.28576262e-25 5.12119971e-09] [-1.32620550e-31 6.45624684e-09 5.12119971e-09] [ 1.16042982e-31 -6.45624684e-09 5.12119971e-09] [ 1.32620550e-31 6.45624684e-09 -5.12119971e-09] [-3.97861651e-31 -6.45624684e-09 -5.12119971e-09]] stress = [-1.92827014e-10 -1.92827014e-10 -2.15483042e-10 4.11039779e-25 -2.41228008e-34 4.86644312e-49] 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