element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:52:28 -1.251666 5.7980 BFGS: 1 16:52:28 -5.533849 13.7236 BFGS: 2 16:52:28 -10.823475 7.8117 BFGS: 3 16:52:28 -11.851499 4.8968 BFGS: 4 16:52:28 -12.266608 7.3875 BFGS: 5 16:52:28 -12.885362 9.9623 BFGS: 6 16:52:28 -13.677376 12.4673 BFGS: 7 16:52:28 -14.618083 14.8395 BFGS: 8 16:52:28 -15.686702 17.0435 BFGS: 9 16:52:28 -16.864830 19.0565 BFGS: 10 16:52:28 -18.135312 20.8620 BFGS: 11 16:52:28 -19.455528 22.4424 BFGS: 12 16:52:28 -20.788992 23.6552 BFGS: 13 16:52:28 -22.209809 24.8184 BFGS: 14 16:52:28 -23.652660 26.1510 BFGS: 15 16:52:28 -25.132566 26.6582 BFGS: 16 16:52:28 -26.567801 27.1269 BFGS: 17 16:52:28 -28.032285 27.1348 BFGS: 18 16:52:28 -29.465376 27.0463 BFGS: 19 16:52:28 -30.865128 26.7784 BFGS: 20 16:52:28 -32.227379 26.3244 BFGS: 21 16:52:28 -33.548362 25.6857 BFGS: 22 16:52:28 -34.823173 24.8656 BFGS: 23 16:52:28 -36.045818 23.8693 BFGS: 24 16:52:28 -37.209607 22.7031 BFGS: 25 16:52:28 -38.307535 21.3751 BFGS: 26 16:52:28 -39.332599 19.8948 BFGS: 27 16:52:28 -40.278057 18.2739 BFGS: 28 16:52:28 -41.137644 16.5255 BFGS: 29 16:52:28 -41.905782 14.6652 BFGS: 30 16:52:28 -42.577807 12.7107 BFGS: 31 16:52:28 -43.150238 10.6828 BFGS: 32 16:52:28 -43.621153 8.6059 BFGS: 33 16:52:28 -43.990752 6.5102 BFGS: 34 16:52:28 -44.262275 4.4347 BFGS: 35 16:52:28 -44.443646 2.4344 BFGS: 36 16:52:28 -44.553187 0.9591 BFGS: 37 16:52:28 -44.638100 0.7740 BFGS: 38 16:52:28 -44.709487 0.9301 BFGS: 39 16:52:28 -44.768820 1.0816 BFGS: 40 16:52:28 -44.818218 1.2170 BFGS: 41 16:52:28 -44.862521 1.3372 BFGS: 42 16:52:28 -44.904033 1.4425 BFGS: 43 16:52:28 -44.944006 1.5333 BFGS: 44 16:52:28 -44.983908 1.5677 BFGS: 45 16:52:28 -45.023804 1.5930 BFGS: 46 16:52:28 -45.063431 1.6150 BFGS: 47 16:52:28 -45.102707 1.6336 BFGS: 48 16:52:28 -45.141605 1.6488 BFGS: 49 16:52:28 -45.180141 1.6605 BFGS: 50 16:52:28 -45.218364 1.6689 BFGS: 51 16:52:28 -45.256342 1.6739 BFGS: 52 16:52:28 -45.294156 1.6756 BFGS: 53 16:52:28 -45.331888 1.6740 BFGS: 54 16:52:28 -45.369623 1.6694 BFGS: 55 16:52:29 -45.407440 1.6617 BFGS: 56 16:52:29 -45.445412 1.6510 BFGS: 57 16:52:29 -45.483604 1.6376 BFGS: 58 16:52:29 -45.522071 1.6213 BFGS: 59 16:52:29 -45.560862 1.6025 BFGS: 60 16:52:29 -45.600014 1.5811 BFGS: 61 16:52:29 -45.639554 1.5574 BFGS: 62 16:52:29 -45.679500 1.5314 BFGS: 63 16:52:29 -45.719860 1.5032 BFGS: 64 16:52:29 -45.760634 1.4972 BFGS: 65 16:52:29 -45.801810 1.5278 BFGS: 66 16:52:29 -45.843366 1.5534 BFGS: 67 16:52:29 -45.885273 1.5740 BFGS: 68 16:52:29 -45.927490 1.5896 BFGS: 69 16:52:29 -45.969966 1.5999 BFGS: 70 16:52:29 -46.012643 1.6052 BFGS: 71 16:52:29 -46.055451 1.6054 BFGS: 72 16:52:29 -46.098313 1.6005 BFGS: 73 16:52:29 -46.141141 1.5905 BFGS: 74 16:52:29 -46.183841 1.5756 BFGS: 75 16:52:29 -46.226311 1.5559 BFGS: 76 16:52:29 -46.268443 1.5316 BFGS: 77 16:52:29 -46.310078 1.4642 BFGS: 78 16:52:29 -46.347993 1.1867 BFGS: 79 16:52:29 -46.378557 0.9748 BFGS: 80 16:52:29 -46.404226 0.8074 BFGS: 81 16:52:29 -46.426278 0.6719 BFGS: 82 16:52:29 -46.445429 0.5602 BFGS: 83 16:52:29 -46.462096 0.4661 BFGS: 84 16:52:29 -46.476513 0.3852 BFGS: 85 16:52:29 -46.488801 0.3137 BFGS: 86 16:52:29 -46.498999 0.2481 BFGS: 87 16:52:29 -46.507085 0.1849 BFGS: 88 16:52:29 -46.512984 0.1449 BFGS: 89 16:52:29 -46.516575 0.1539 BFGS: 90 16:52:29 -46.517892 0.1186 BFGS: 91 16:52:29 -46.520178 0.0439 BFGS: 92 16:52:29 -46.520584 0.0502 BFGS: 93 16:52:29 -46.520671 0.0520 BFGS: 94 16:52:29 -46.520712 0.0414 BFGS: 95 16:52:29 -46.520763 0.0158 BFGS: 96 16:52:29 -46.520781 0.0115 BFGS: 97 16:52:29 -46.520784 0.0063 BFGS: 98 16:52:29 -46.520784 0.0027 BFGS: 99 16:52:29 -46.520785 0.0005 BFGS: 100 16:52:29 -46.520785 0.0001 BFGS: 101 16:52:29 -46.520785 0.0000 BFGS: 102 16:52:29 -46.520785 0.0000 BFGS: 103 16:52:29 -46.520785 0.0000 BFGS: 104 16:52:29 -46.520785 0.0000 Minimization converged after 104 steps. Maximum force component: 1.005652228158738e-09 eV/Angstrom Maximum stress component: 1.7641164343652163e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.87231584e-36 2.88690196e-01 0.00000000e+00] [5.35584614e-37 7.11309804e-01 0.00000000e+00] [1.35892829e-35 7.88690196e-01 5.00000000e-01] [2.90819652e-52 2.11309804e-01 5.00000000e-01] [5.00000000e-01 2.88690196e-01 5.00000000e-01] [5.00000000e-01 7.11309804e-01 5.00000000e-01] [5.00000000e-01 7.88690196e-01 0.00000000e+00] [5.00000000e-01 2.11309804e-01 0.00000000e+00] [1.77871783e-01 1.00000000e+00 7.81308958e-37] [8.22128217e-01 1.00000000e+00 3.95113550e-36] [1.77871783e-01 5.00000000e-01 5.00000000e-01] [8.22128217e-01 5.00000000e-01 5.00000000e-01] [6.77871783e-01 1.00000000e+00 5.00000000e-01] [3.22128217e-01 1.00000000e+00 5.00000000e-01] [6.77871783e-01 5.00000000e-01 0.00000000e+00] [3.22128217e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[6.246732021615446, -2.830784964778452e-53, -6.438008204900371e-37], [9.868593306823707e-53, 9.2965832086976, -8.01385083496709e-18], [1.7114366949140835e-36, -4.090051530552244e-18, 4.061522208140427]]) forces = [[ 8.35052101e-63 7.86650245e-10 -6.78109105e-28] [-8.35052101e-63 -7.86650245e-10 6.78109105e-28] [ 8.35052101e-63 7.86650245e-10 -6.78109105e-28] [-8.35052101e-63 -7.86650245e-10 6.78109105e-28] [ 8.35052101e-63 7.86650245e-10 -6.78109105e-28] [-8.35052101e-63 -7.86650245e-10 6.78109105e-28] [ 8.35052101e-63 7.86650245e-10 -6.78109105e-28] [-8.35052101e-63 -7.86650245e-10 6.78109105e-28] [-1.00565223e-09 -1.61324088e-48 1.60198804e-30] [ 1.00565223e-09 8.06620438e-49 -8.00994021e-31] [-1.00565223e-09 -1.61324088e-48 1.60198804e-30] [ 1.00565223e-09 -4.55723921e-63 -1.03644550e-46] [-1.00565223e-09 -1.61324088e-48 1.60198804e-30] [ 1.00565223e-09 1.61324088e-48 -1.60198804e-30] [-1.00565223e-09 -1.61324088e-48 1.60198804e-30] [ 1.00565223e-09 -4.55723921e-63 -1.03644550e-46]] stress = [-6.21045772e-11 -9.59698353e-12 -1.76411643e-10 -1.25690346e-26 1.94329504e-33 5.44694585e-50] energy per atom = -2.907549036652181 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0