element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 15:17:58 -210.225366 0.285964 BFGS: 1 15:17:58 -210.232133 0.281260 BFGS: 2 15:17:58 -210.263867 0.236074 BFGS: 3 15:17:58 -210.269530 0.226930 BFGS: 4 15:17:59 -210.296467 0.186772 BFGS: 5 15:17:59 -210.319273 0.148626 BFGS: 6 15:17:59 -210.339289 0.146836 BFGS: 7 15:17:59 -210.357130 0.135995 BFGS: 8 15:17:59 -210.372594 0.116036 BFGS: 9 15:17:59 -210.384527 0.095225 BFGS: 10 15:17:59 -210.389382 0.046682 BFGS: 11 15:17:59 -210.390307 0.017513 BFGS: 12 15:17:59 -210.390576 0.004897 BFGS: 13 15:17:59 -210.390586 0.002790 BFGS: 14 15:17:59 -210.390590 0.001028 BFGS: 15 15:17:59 -210.390591 0.000174 BFGS: 16 15:17:59 -210.390591 0.000036 BFGS: 17 15:17:59 -210.390591 0.000005 BFGS: 18 15:17:59 -210.390591 0.000000 BFGS: 19 15:17:59 -210.390591 0.000000 BFGS: 20 15:17:59 -210.390591 0.000000 BFGS: 21 15:17:59 -210.390591 0.000000 Minimization converged after 21 steps. Maximum force component: 1.4461760808338477e-09 eV/Angstrom Maximum stress component: 4.001603910101031e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [9.84299168e-36 5.00000000e-01 7.50000000e-01] [6.83803415e-01 6.83803415e-01 6.83803415e-01] [3.16196585e-01 3.16196585e-01 6.83803415e-01] [3.16196585e-01 6.83803415e-01 3.16196585e-01] [6.83803415e-01 3.16196585e-01 3.16196585e-01] [1.83803415e-01 1.83803415e-01 8.16196585e-01] [8.16196585e-01 8.16196585e-01 8.16196585e-01] [1.83803415e-01 8.16196585e-01 1.83803415e-01] [8.16196585e-01 1.83803415e-01 1.83803415e-01] [3.16196585e-01 3.16196585e-01 3.16196585e-01] [6.83803415e-01 6.83803415e-01 3.16196585e-01] [6.83803415e-01 3.16196585e-01 6.83803415e-01] [3.16196585e-01 6.83803415e-01 6.83803415e-01] [8.16196585e-01 8.16196585e-01 1.83803415e-01] [1.83803415e-01 1.83803415e-01 1.83803415e-01] [8.16196585e-01 1.83803415e-01 8.16196585e-01] [1.83803415e-01 8.16196585e-01 8.16196585e-01] [1.25306275e-37 3.07533779e-01 1.17157835e-01] [0.00000000e+00 6.92466221e-01 1.17157835e-01] [1.37227197e-36 3.07533779e-01 8.82842165e-01] [1.67151469e-36 6.92466221e-01 8.82842165e-01] [1.17157835e-01 0.00000000e+00 3.07533779e-01] [1.17157835e-01 0.00000000e+00 6.92466221e-01] [8.82842165e-01 0.00000000e+00 3.07533779e-01] [8.82842165e-01 0.00000000e+00 6.92466221e-01] [3.07533779e-01 1.17157835e-01 0.00000000e+00] [6.92466221e-01 1.17157835e-01 0.00000000e+00] [3.07533779e-01 8.82842165e-01 0.00000000e+00] [6.92466221e-01 8.82842165e-01 0.00000000e+00] [8.07533779e-01 5.00000000e-01 3.82842165e-01] [1.92466221e-01 5.00000000e-01 3.82842165e-01] [8.07533779e-01 5.00000000e-01 6.17157835e-01] [1.92466221e-01 5.00000000e-01 6.17157835e-01] [5.00000000e-01 6.17157835e-01 1.92466221e-01] [5.00000000e-01 6.17157835e-01 8.07533779e-01] [5.00000000e-01 3.82842165e-01 1.92466221e-01] [5.00000000e-01 3.82842165e-01 8.07533779e-01] [6.17157835e-01 8.07533779e-01 5.00000000e-01] [6.17157835e-01 1.92466221e-01 5.00000000e-01] [3.82842165e-01 8.07533779e-01 5.00000000e-01] [3.82842165e-01 1.92466221e-01 5.00000000e-01]] cellpar = Cell([[10.14478017397002, 4.138031903589744e-32, 7.769054284590426e-33], [7.482370744495746e-33, 10.14478017397002, -1.0852908977471587e-18], [-7.78873003307196e-33, -1.085290897747176e-18, 10.14478017397002]]) forces = [[ 8.33627132e-32 -4.16813566e-32 -6.25220349e-32] [-4.16813566e-32 8.33627132e-32 -8.91816208e-51] [-7.29423741e-32 4.16813566e-32 -1.56305087e-32] [ 6.25220349e-32 8.33627132e-32 8.33627132e-32] [ 4.16813566e-32 -2.08406783e-32 4.16813566e-32] [ 4.68915262e-32 4.16813566e-32 8.33627132e-32] [-8.82365548e-10 -8.82365548e-10 -8.82365548e-10] [ 8.82365548e-10 8.82365548e-10 -8.82365548e-10] [ 8.82365548e-10 -8.82365548e-10 8.82365548e-10] [-8.82365548e-10 8.82365548e-10 8.82365548e-10] [-8.82365548e-10 -8.82365548e-10 8.82365548e-10] [ 8.82365548e-10 8.82365548e-10 8.82365548e-10] [-8.82365548e-10 8.82365548e-10 -8.82365548e-10] [ 8.82365548e-10 -8.82365548e-10 -8.82365548e-10] [ 8.82365548e-10 8.82365548e-10 8.82365548e-10] [-8.82365548e-10 -8.82365548e-10 8.82365548e-10] [-8.82365548e-10 8.82365548e-10 -8.82365548e-10] [ 8.82365548e-10 -8.82365548e-10 -8.82365548e-10] [ 8.82365548e-10 8.82365548e-10 -8.82365548e-10] [-8.82365548e-10 -8.82365548e-10 -8.82365548e-10] [ 8.82365548e-10 -8.82365548e-10 8.82365548e-10] [-8.82365548e-10 8.82365548e-10 8.82365548e-10] [ 6.90347469e-32 3.07759850e-10 1.44617608e-09] [ 3.12610175e-32 -3.07759850e-10 1.44617608e-09] [ 5.21016958e-32 3.07759850e-10 -1.44617608e-09] [-6.96860181e-32 -3.07759850e-10 -1.44617608e-09] [ 1.44617608e-09 -3.29242189e-29 3.07759850e-10] [ 1.44617608e-09 3.29242189e-29 -3.07759850e-10] [-1.44617608e-09 -3.28408562e-29 3.07759850e-10] [-1.44617608e-09 3.28408562e-29 -3.07759850e-10] [ 3.07759850e-10 1.44617608e-09 -1.54670566e-28] [-3.07759850e-10 1.44617608e-09 -1.54729180e-28] [ 3.07759850e-10 -1.44617608e-09 1.54795610e-28] [-3.07759850e-10 -1.44617608e-09 1.54649725e-28] [ 3.07759850e-10 1.54795610e-28 -1.44617608e-09] [-3.07759850e-10 1.54795610e-28 -1.44617608e-09] [ 3.07759850e-10 -1.54628884e-28 1.44617608e-09] [-3.07759850e-10 -1.54795610e-28 1.44617608e-09] [-8.33627132e-32 1.44617608e-09 -3.07759850e-10] [-8.33627132e-32 1.44617608e-09 3.07759850e-10] [ 8.33627132e-32 -1.44617608e-09 -3.07759850e-10] [ 8.33627132e-32 -1.44617608e-09 3.07759850e-10] [ 1.44617608e-09 3.07759850e-10 -3.28408562e-29] [ 1.44617608e-09 -3.07759850e-10 3.28408562e-29] [-1.44617608e-09 3.07759850e-10 -3.28408562e-29] [-1.44617608e-09 -3.07759850e-10 3.30075816e-29]] stress = [-4.00160391e-12 -4.00160391e-12 -4.00160391e-12 5.80974673e-31 9.58131603e-34 -1.51027906e-52] energy per atom = -4.5737084949484865 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0