element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 15:25:09 -72.152245 0.788777 BFGS: 1 15:25:09 -72.195827 0.562155 BFGS: 2 15:25:09 -72.241263 0.193934 BFGS: 3 15:25:09 -72.247304 0.149583 BFGS: 4 15:25:09 -72.253692 0.076417 BFGS: 5 15:25:09 -72.254596 0.079549 BFGS: 6 15:25:09 -72.255988 0.083629 BFGS: 7 15:25:09 -72.257048 0.079707 BFGS: 8 15:25:09 -72.257985 0.066542 BFGS: 9 15:25:09 -72.258452 0.052991 BFGS: 10 15:25:09 -72.258737 0.042038 BFGS: 11 15:25:09 -72.258970 0.033884 BFGS: 12 15:25:09 -72.259236 0.030147 BFGS: 13 15:25:09 -72.259508 0.030513 BFGS: 14 15:25:09 -72.259741 0.024808 BFGS: 15 15:25:09 -72.259929 0.031538 BFGS: 16 15:25:09 -72.260131 0.037817 BFGS: 17 15:25:09 -72.260391 0.039046 BFGS: 18 15:25:09 -72.260662 0.037427 BFGS: 19 15:25:09 -72.260837 0.030896 BFGS: 20 15:25:09 -72.260913 0.024789 BFGS: 21 15:25:09 -72.260962 0.020576 BFGS: 22 15:25:09 -72.261027 0.015999 BFGS: 23 15:25:09 -72.261117 0.019180 BFGS: 24 15:25:09 -72.261211 0.015548 BFGS: 25 15:25:09 -72.261272 0.010784 BFGS: 26 15:25:09 -72.261295 0.006145 BFGS: 27 15:25:09 -72.261300 0.003884 BFGS: 28 15:25:09 -72.261301 0.004053 BFGS: 29 15:25:09 -72.261302 0.004307 BFGS: 30 15:25:09 -72.261304 0.004706 BFGS: 31 15:25:09 -72.261309 0.005234 BFGS: 32 15:25:09 -72.261317 0.007086 BFGS: 33 15:25:09 -72.261332 0.008430 BFGS: 34 15:25:09 -72.261346 0.006203 BFGS: 35 15:25:09 -72.261352 0.002238 BFGS: 36 15:25:09 -72.261353 0.000760 BFGS: 37 15:25:09 -72.261353 0.000809 BFGS: 38 15:25:09 -72.261353 0.000805 BFGS: 39 15:25:09 -72.261353 0.000769 BFGS: 40 15:25:09 -72.261353 0.000687 BFGS: 41 15:25:09 -72.261354 0.000903 BFGS: 42 15:25:09 -72.261354 0.000885 BFGS: 43 15:25:09 -72.261354 0.000467 BFGS: 44 15:25:09 -72.261354 0.000104 BFGS: 45 15:25:09 -72.261354 0.000017 BFGS: 46 15:25:09 -72.261354 0.000006 BFGS: 47 15:25:09 -72.261354 0.000002 BFGS: 48 15:25:09 -72.261354 0.000000 BFGS: 49 15:25:09 -72.261354 0.000000 BFGS: 50 15:25:09 -72.261354 0.000000 BFGS: 51 15:25:09 -72.261354 0.000000 BFGS: 52 15:25:09 -72.261354 0.000000 Minimization converged after 52 steps. Maximum force component: 4.483992309400887e-09 eV/Angstrom Maximum stress component: 3.6672635460386256e-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'] basis = [[9.44457332e-01 9.94573329e-35 8.71082782e-01] [5.55426679e-02 9.32412496e-36 1.28917218e-01] [4.44457332e-01 5.00000000e-01 8.71082782e-01] [5.55542668e-01 5.00000000e-01 1.28917218e-01] [4.42328662e-01 4.97286665e-35 6.54534554e-01] [5.57671338e-01 0.00000000e+00 3.45465446e-01] [9.42328662e-01 5.00000000e-01 6.54534554e-01] [5.76713385e-02 5.00000000e-01 3.45465446e-01] [7.87163929e-01 5.59447498e-35 5.96815113e-02] [2.12836071e-01 1.24321666e-34 9.40318489e-01] [2.87163929e-01 5.00000000e-01 5.96815113e-02] [7.12836071e-01 5.00000000e-01 9.40318489e-01] [2.75721473e-01 2.48643332e-35 5.80391651e-01] [7.24278527e-01 0.00000000e+00 4.19608349e-01] [7.75721473e-01 5.00000000e-01 5.80391651e-01] [2.24278527e-01 5.00000000e-01 4.19608349e-01]] cellpar = Cell([[13.861711546722608, 1.2392770352572496e-20, -0.04705279370851708], [2.2608065113809065e-21, 3.8728767152133936, 4.398123903883918e-19], [0.7346093396864493, 7.232410901410361e-19, 6.35339127139386]]) forces = [[-1.51897883e-09 2.49268496e-28 2.20967833e-09] [ 1.51897883e-09 -2.49268496e-28 -2.20967833e-09] [-1.51897883e-09 2.49268496e-28 2.20967833e-09] [ 1.51897883e-09 -2.49268496e-28 -2.20967833e-09] [ 3.51606894e-09 -5.05273304e-28 -4.48399231e-09] [-3.51606894e-09 5.05273304e-28 4.48399231e-09] [ 3.51606894e-09 -5.05273304e-28 -4.48399231e-09] [-3.51606894e-09 5.05273304e-28 4.48399231e-09] [ 1.68007565e-09 -3.91600051e-29 -3.63368099e-10] [-1.68007565e-09 3.91600051e-29 3.63368099e-10] [ 1.68007565e-09 -3.91600051e-29 -3.63368099e-10] [-1.68007565e-09 3.91600051e-29 3.63368099e-10] [-2.01833072e-09 -1.52540357e-28 -1.31902887e-09] [ 2.01833072e-09 1.52540357e-28 1.31902887e-09] [-2.01833072e-09 -1.52540357e-28 -1.31902887e-09] [ 2.01833072e-09 1.52540357e-28 1.31902887e-09]] stress = [-3.66726355e-11 2.42976881e-11 2.34319446e-12 2.15332181e-33 -3.81873845e-12 2.25326880e-32] energy per atom = -4.516334616610466 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0