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: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_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 16:39:49 -246.052008 0.369473 BFGS: 1 16:39:49 -246.083759 0.355446 BFGS: 2 16:39:49 -246.150423 0.288956 BFGS: 3 16:39:49 -246.156208 0.276944 BFGS: 4 16:39:49 -246.181977 0.210658 BFGS: 5 16:39:49 -246.195294 0.175388 BFGS: 6 16:39:50 -246.216875 0.146857 BFGS: 7 16:39:50 -246.237341 0.157536 BFGS: 8 16:39:50 -246.255581 0.133726 BFGS: 9 16:39:50 -246.265651 0.056697 BFGS: 10 16:39:50 -246.266886 0.021508 BFGS: 11 16:39:50 -246.267282 0.013845 BFGS: 12 16:39:50 -246.267356 0.007220 BFGS: 13 16:39:50 -246.267388 0.001687 BFGS: 14 16:39:50 -246.267391 0.000300 BFGS: 15 16:39:50 -246.267391 0.000036 BFGS: 16 16:39:50 -246.267391 0.000002 BFGS: 17 16:39:50 -246.267391 0.000000 BFGS: 18 16:39:50 -246.267391 0.000000 Minimization converged after 18 steps. Maximum force component: 7.723519621603841e-09 eV/Angstrom Maximum stress component: 7.961789558703007e-11 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 1.87095074e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 9.35475368e-36] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.02968452e-36 5.00000000e-01 7.50000000e-01] [6.83035516e-01 6.83035516e-01 6.83035516e-01] [3.16964484e-01 3.16964484e-01 6.83035516e-01] [3.16964484e-01 6.83035516e-01 3.16964484e-01] [6.83035516e-01 3.16964484e-01 3.16964484e-01] [1.83035516e-01 1.83035516e-01 8.16964484e-01] [8.16964484e-01 8.16964484e-01 8.16964484e-01] [1.83035516e-01 8.16964484e-01 1.83035516e-01] [8.16964484e-01 1.83035516e-01 1.83035516e-01] [3.16964484e-01 3.16964484e-01 3.16964484e-01] [6.83035516e-01 6.83035516e-01 3.16964484e-01] [6.83035516e-01 3.16964484e-01 6.83035516e-01] [3.16964484e-01 6.83035516e-01 6.83035516e-01] [8.16964484e-01 8.16964484e-01 1.83035516e-01] [1.83035516e-01 1.83035516e-01 1.83035516e-01] [8.16964484e-01 1.83035516e-01 8.16964484e-01] [1.83035516e-01 8.16964484e-01 8.16964484e-01] [6.05611160e-37 3.08984011e-01 1.17062165e-01] [0.00000000e+00 6.91015989e-01 1.17062165e-01] [0.00000000e+00 3.08984011e-01 8.82937835e-01] [2.55611933e-34 6.91015989e-01 8.82937835e-01] [1.17062165e-01 0.00000000e+00 3.08984011e-01] [1.17062165e-01 0.00000000e+00 6.91015989e-01] [8.82937835e-01 0.00000000e+00 3.08984011e-01] [8.82937835e-01 3.36771132e-34 6.91015989e-01] [3.08984011e-01 1.17062165e-01 9.35475368e-36] [6.91015989e-01 1.17062165e-01 0.00000000e+00] [3.08984011e-01 8.82937835e-01 0.00000000e+00] [6.91015989e-01 8.82937835e-01 7.48380294e-35] [8.08984011e-01 5.00000000e-01 3.82937835e-01] [1.91015989e-01 5.00000000e-01 3.82937835e-01] [8.08984011e-01 5.00000000e-01 6.17062165e-01] [1.91015989e-01 5.00000000e-01 6.17062165e-01] [5.00000000e-01 6.17062165e-01 1.91015989e-01] [5.00000000e-01 6.17062165e-01 8.08984011e-01] [5.00000000e-01 3.82937835e-01 1.91015989e-01] [5.00000000e-01 3.82937835e-01 8.08984011e-01] [6.17062165e-01 8.08984011e-01 5.00000000e-01] [6.17062165e-01 1.91015989e-01 5.00000000e-01] [3.82937835e-01 8.08984011e-01 5.00000000e-01] [3.82937835e-01 1.91015989e-01 5.00000000e-01]] cellpar = Cell([[10.293857060513213, 9.21086008808385e-32, -3.816720147545012e-33], [1.1374628208060688e-31, 10.293857060513213, -2.8252232408760687e-18], [6.003248488033677e-32, -2.8252232408761045e-18, 10.293857060513213]]) forces = [[ 1.37606989e-63 1.69175446e-31 -8.45877229e-32] [-1.45395373e-63 -4.22938615e-32 -1.69175446e-31] [ 1.05734654e-31 -2.32157100e-50 8.45877229e-32] [-1.05734654e-31 -4.22938615e-32 -8.45877229e-32] [ 4.22938615e-32 4.22938615e-32 -1.16078550e-50] [-8.45877229e-32 -6.34407922e-32 1.74117825e-50] [-2.30415799e-09 -2.30415799e-09 -2.30415799e-09] [ 2.30415799e-09 2.30415799e-09 -2.30415799e-09] [ 2.30415799e-09 -2.30415799e-09 2.30415799e-09] [-2.30415799e-09 2.30415799e-09 2.30415799e-09] [-2.30415799e-09 -2.30415799e-09 2.30415799e-09] [ 2.30415799e-09 2.30415799e-09 2.30415799e-09] [-2.30415799e-09 2.30415799e-09 -2.30415799e-09] [ 2.30415799e-09 -2.30415799e-09 -2.30415799e-09] [ 2.30415799e-09 2.30415799e-09 2.30415799e-09] [-2.30415799e-09 -2.30415799e-09 2.30415799e-09] [-2.30415799e-09 2.30415799e-09 -2.30415799e-09] [ 2.30415799e-09 -2.30415799e-09 -2.30415799e-09] [ 2.30415799e-09 2.30415799e-09 -2.30415799e-09] [-2.30415799e-09 -2.30415799e-09 -2.30415799e-09] [ 2.30415799e-09 -2.30415799e-09 2.30415799e-09] [-2.30415799e-09 2.30415799e-09 2.30415799e-09] [ 2.11469306e-32 -7.72351962e-09 -2.86115404e-09] [ 1.26881584e-31 7.72351962e-09 -2.86115404e-09] [-2.11469308e-32 -7.72351962e-09 2.86115404e-09] [-4.22938614e-32 7.72351962e-09 2.86115404e-09] [-2.86115404e-09 2.11979676e-27 -7.72351962e-09] [-2.86115404e-09 -2.11964873e-27 7.72351962e-09] [ 2.86115404e-09 2.11975446e-27 -7.72351962e-09] [ 2.86115404e-09 -2.11975446e-27 7.72351962e-09] [-7.72351962e-09 -2.86115404e-09 7.85285490e-28] [ 7.72351962e-09 -2.86115404e-09 7.85301350e-28] [-7.72351962e-09 2.86115404e-09 -7.85296063e-28] [ 7.72351962e-09 2.86115404e-09 -7.85264343e-28] [-7.72351962e-09 -7.85264343e-28 2.86115404e-09] [ 7.72351962e-09 -7.85264343e-28 2.86115404e-09] [-7.72351962e-09 7.85264343e-28 -2.86115404e-09] [ 7.72351962e-09 7.85280203e-28 -2.86115404e-09] [ 1.34270798e-41 -2.86115404e-09 7.72351962e-09] [ 2.11469306e-32 -2.86115404e-09 -7.72351962e-09] [ 7.66581181e-41 2.86115404e-09 7.72351962e-09] [-1.34270798e-41 2.86115404e-09 -7.72351962e-09] [-2.86115404e-09 -7.72351962e-09 2.11979676e-27] [-2.86115404e-09 7.72351962e-09 -2.11976140e-27] [ 2.86115404e-09 -7.72351962e-09 2.11978618e-27] [ 2.86115404e-09 7.72351962e-09 -2.11981790e-27]] stress = [7.96178956e-11 7.96178956e-11 7.96178956e-11 7.07650823e-27 1.74483937e-34 1.42701531e-51] energy per atom = -2.1926818069228395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0