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_PPM_PurjaPunMishin_2017_Si__MO_566683736730_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 -209.612678 0.265787 BFGS: 1 15:17:59 -209.622756 0.260051 BFGS: 2 15:17:59 -209.653262 0.221252 BFGS: 3 15:17:59 -209.656563 0.216390 BFGS: 4 15:17:59 -209.683687 0.176483 BFGS: 5 15:17:59 -209.704121 0.137958 BFGS: 6 15:17:59 -209.720604 0.121341 BFGS: 7 15:17:59 -209.734589 0.128536 BFGS: 8 15:17:59 -209.746312 0.108825 BFGS: 9 15:17:59 -209.754401 0.049493 BFGS: 10 15:17:59 -209.756033 0.023115 BFGS: 11 15:17:59 -209.756578 0.005223 BFGS: 12 15:18:00 -209.756597 0.002636 BFGS: 13 15:18:00 -209.756600 0.000957 BFGS: 14 15:18:00 -209.756601 0.000143 BFGS: 15 15:18:00 -209.756601 0.000018 BFGS: 16 15:18:00 -209.756601 0.000003 BFGS: 17 15:18:00 -209.756601 0.000000 BFGS: 18 15:18:00 -209.756601 0.000000 Minimization converged after 18 steps. Maximum force component: 2.388915519829089e-09 eV/Angstrom Maximum stress component: 8.72075150098713e-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 7.58607725e-35 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] [7.30765655e-37 5.00000000e-01 2.50000000e-01] [3.75962659e-36 5.00000000e-01 7.50000000e-01] [6.83831845e-01 6.83831845e-01 6.83831845e-01] [3.16168155e-01 3.16168155e-01 6.83831845e-01] [3.16168155e-01 6.83831845e-01 3.16168155e-01] [6.83831845e-01 3.16168155e-01 3.16168155e-01] [1.83831845e-01 1.83831845e-01 8.16168155e-01] [8.16168155e-01 8.16168155e-01 8.16168155e-01] [1.83831845e-01 8.16168155e-01 1.83831845e-01] [8.16168155e-01 1.83831845e-01 1.83831845e-01] [3.16168155e-01 3.16168155e-01 3.16168155e-01] [6.83831845e-01 6.83831845e-01 3.16168155e-01] [6.83831845e-01 3.16168155e-01 6.83831845e-01] [3.16168155e-01 6.83831845e-01 6.83831845e-01] [8.16168155e-01 8.16168155e-01 1.83831845e-01] [1.83831845e-01 1.83831845e-01 1.83831845e-01] [8.16168155e-01 1.83831845e-01 8.16168155e-01] [1.83831845e-01 8.16168155e-01 8.16168155e-01] [0.00000000e+00 3.07178980e-01 1.17329961e-01] [2.70509795e-36 6.92821020e-01 1.17329961e-01] [2.57776615e-34 3.07178980e-01 8.82670039e-01] [8.85325930e-38 6.92821020e-01 8.82670039e-01] [1.17329961e-01 0.00000000e+00 3.07178980e-01] [1.17329961e-01 0.00000000e+00 6.92821020e-01] [8.82670039e-01 2.65512704e-34 3.07178980e-01] [8.82670039e-01 0.00000000e+00 6.92821020e-01] [3.07178980e-01 1.17329961e-01 0.00000000e+00] [6.92821020e-01 1.17329961e-01 0.00000000e+00] [3.07178980e-01 8.82670039e-01 3.03443090e-34] [6.92821020e-01 8.82670039e-01 0.00000000e+00] [8.07178980e-01 5.00000000e-01 3.82670039e-01] [1.92821020e-01 5.00000000e-01 3.82670039e-01] [8.07178980e-01 5.00000000e-01 6.17329961e-01] [1.92821020e-01 5.00000000e-01 6.17329961e-01] [5.00000000e-01 6.17329961e-01 1.92821020e-01] [5.00000000e-01 6.17329961e-01 8.07178980e-01] [5.00000000e-01 3.82670039e-01 1.92821020e-01] [5.00000000e-01 3.82670039e-01 8.07178980e-01] [6.17329961e-01 8.07178980e-01 5.00000000e-01] [6.17329961e-01 1.92821020e-01 5.00000000e-01] [3.82670039e-01 8.07178980e-01 5.00000000e-01] [3.82670039e-01 1.92821020e-01 5.00000000e-01]] cellpar = Cell([[10.155076886812891, 2.547327448177342e-32, -1.414060066956055e-31], [8.035548933433138e-32, 10.155076886812891, 1.0237995019940248e-17], [3.075744365569061e-32, 1.0237995019940213e-17, 10.155076886812891]]) forces = [[ 1.66894649e-31 8.34473244e-32 -1.66894649e-31] [-1.66894649e-31 8.34473244e-32 8.41286877e-50] [-8.34473244e-32 -8.34473244e-32 8.34473244e-32] [ 8.34473244e-32 8.34473244e-32 8.34473244e-32] [ 8.34473244e-32 -1.66894649e-31 -8.34473244e-32] [ 8.34473244e-32 8.41286877e-50 8.34473244e-32] [-1.00645642e-09 -1.00645642e-09 -1.00645642e-09] [ 1.00645642e-09 1.00645642e-09 -1.00645642e-09] [ 1.00645642e-09 -1.00645642e-09 1.00645642e-09] [-1.00645642e-09 1.00645642e-09 1.00645642e-09] [-1.00645642e-09 -1.00645642e-09 1.00645642e-09] [ 1.00645642e-09 1.00645642e-09 1.00645642e-09] [-1.00645642e-09 1.00645642e-09 -1.00645642e-09] [ 1.00645642e-09 -1.00645642e-09 -1.00645642e-09] [ 1.00645642e-09 1.00645642e-09 1.00645642e-09] [-1.00645642e-09 -1.00645642e-09 1.00645642e-09] [-1.00645642e-09 1.00645642e-09 -1.00645642e-09] [ 1.00645642e-09 -1.00645642e-09 -1.00645642e-09] [ 1.00645642e-09 1.00645642e-09 -1.00645642e-09] [-1.00645642e-09 -1.00645642e-09 -1.00645642e-09] [ 1.00645642e-09 -1.00645642e-09 1.00645642e-09] [-1.00645642e-09 1.00645642e-09 1.00645642e-09] [-4.17236622e-32 2.38891552e-09 -1.39583556e-09] [ 4.17236622e-32 -2.38891552e-09 -1.39583556e-09] [ 2.31307760e-41 2.38891552e-09 1.39583556e-09] [ 4.17236622e-32 -2.38891552e-09 1.39583556e-09] [-1.39583556e-09 2.40833802e-27 2.38891552e-09] [-1.39583556e-09 -2.40833802e-27 -2.38891552e-09] [ 1.39583556e-09 2.40842147e-27 2.38891552e-09] [ 1.39583556e-09 -2.40837975e-27 -2.38891552e-09] [ 2.38891552e-09 -1.39583556e-09 -1.40731627e-27] [-2.38891552e-09 -1.39583556e-09 -1.40714937e-27] [ 2.38891552e-09 1.39583556e-09 1.40723282e-27] [-2.38891552e-09 1.39583556e-09 1.40727454e-27] [ 2.38891552e-09 1.40722630e-27 1.39583556e-09] [-2.38891552e-09 1.40727324e-27 1.39583556e-09] [ 2.38891552e-09 -1.40727454e-27 -1.39583556e-09] [-2.38891552e-09 -1.40720674e-27 -1.39583556e-09] [ 2.60772889e-32 -1.39583556e-09 -2.38891552e-09] [-3.80953440e-42 -1.39583556e-09 2.38891552e-09] [ 3.80953440e-42 1.39583556e-09 -2.38891552e-09] [-2.08618311e-32 1.39583556e-09 2.38891552e-09] [-1.39583556e-09 2.38891552e-09 2.40840582e-27] [-1.39583556e-09 -2.38891552e-09 -2.40836931e-27] [ 1.39583556e-09 2.38891552e-09 2.40840876e-27] [ 1.39583556e-09 -2.38891552e-09 -2.40840484e-27]] stress = [-8.72075150e-11 -8.72075150e-11 -8.72075150e-11 1.79178220e-26 3.98412332e-34 -1.37530774e-49] energy per atom = -4.559926102385034 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0