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_KDS_KhorDasSarma_1988_Si__MO_722489435928_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 14:22:50 -214.281483 0.4437 BFGS: 1 14:22:50 -214.344304 0.3271 BFGS: 2 14:22:50 -214.434384 0.2334 BFGS: 3 14:22:50 -214.438706 0.2268 BFGS: 4 14:22:50 -214.449204 0.2086 BFGS: 5 14:22:50 -214.457421 0.1939 BFGS: 6 14:22:50 -214.471593 0.1669 BFGS: 7 14:22:50 -214.488778 0.1795 BFGS: 8 14:22:50 -214.506870 0.1822 BFGS: 9 14:22:50 -214.524850 0.1501 BFGS: 10 14:22:50 -214.539699 0.0875 BFGS: 11 14:22:50 -214.546717 0.0714 BFGS: 12 14:22:50 -214.547900 0.0381 BFGS: 13 14:22:50 -214.548295 0.0038 BFGS: 14 14:22:51 -214.548303 0.0010 BFGS: 15 14:22:51 -214.548304 0.0001 BFGS: 16 14:22:51 -214.548304 0.0000 BFGS: 17 14:22:51 -214.548304 0.0000 BFGS: 18 14:22:51 -214.548304 0.0000 BFGS: 19 14:22:51 -214.548304 0.0000 Minimization converged after 19 steps. Maximum force component: 1.165451352196813e-09 eV/Angstrom Maximum stress component: 3.912524925120488e-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 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 2.13415201e-35] [5.00000000e-01 7.50000000e-01 7.58809604e-35] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.40079055e-35 5.00000000e-01 7.50000000e-01] [6.83922249e-01 6.83922249e-01 6.83922249e-01] [3.16077751e-01 3.16077751e-01 6.83922249e-01] [3.16077751e-01 6.83922249e-01 3.16077751e-01] [6.83922249e-01 3.16077751e-01 3.16077751e-01] [1.83922249e-01 1.83922249e-01 8.16077751e-01] [8.16077751e-01 8.16077751e-01 8.16077751e-01] [1.83922249e-01 8.16077751e-01 1.83922249e-01] [8.16077751e-01 1.83922249e-01 1.83922249e-01] [3.16077751e-01 3.16077751e-01 3.16077751e-01] [6.83922249e-01 6.83922249e-01 3.16077751e-01] [6.83922249e-01 3.16077751e-01 6.83922249e-01] [3.16077751e-01 6.83922249e-01 6.83922249e-01] [8.16077751e-01 8.16077751e-01 1.83922249e-01] [1.83922249e-01 1.83922249e-01 1.83922249e-01] [8.16077751e-01 1.83922249e-01 8.16077751e-01] [1.83922249e-01 8.16077751e-01 8.16077751e-01] [0.00000000e+00 3.06071957e-01 1.18425615e-01] [0.00000000e+00 6.93928043e-01 1.18425615e-01] [6.36304143e-37 3.06071957e-01 8.81574385e-01] [1.68905800e-38 6.93928043e-01 8.81574385e-01] [1.18425615e-01 0.00000000e+00 3.06071957e-01] [1.18425615e-01 0.00000000e+00 6.93928043e-01] [8.81574385e-01 0.00000000e+00 3.06071957e-01] [8.81574385e-01 0.00000000e+00 6.93928043e-01] [3.06071957e-01 1.18425615e-01 1.42276801e-35] [6.93928043e-01 1.18425615e-01 1.30420401e-35] [3.06071957e-01 8.81574385e-01 1.42276801e-34] [6.93928043e-01 8.81574385e-01 2.46613121e-34] [8.06071957e-01 5.00000000e-01 3.81574385e-01] [1.93928043e-01 5.00000000e-01 3.81574385e-01] [8.06071957e-01 5.00000000e-01 6.18425615e-01] [1.93928043e-01 5.00000000e-01 6.18425615e-01] [5.00000000e-01 6.18425615e-01 1.93928043e-01] [5.00000000e-01 6.18425615e-01 8.06071957e-01] [5.00000000e-01 3.81574385e-01 1.93928043e-01] [5.00000000e-01 3.81574385e-01 8.06071957e-01] [6.18425615e-01 8.06071957e-01 5.00000000e-01] [6.18425615e-01 1.93928043e-01 5.00000000e-01] [3.81574385e-01 8.06071957e-01 5.00000000e-01] [3.81574385e-01 1.93928043e-01 5.00000000e-01]] cellpar = Cell([[10.152375162435925, 1.4898395052613195e-32, -6.779557905043692e-32], [-2.8332834897133526e-32, 10.152375162435925, 4.801271156964024e-19], [1.1207294562391014e-31, 4.801271156963359e-19, 10.152375162435925]]) forces = [[-1.15375657e-63 8.34251235e-32 -8.34251235e-32] [ 3.64984916e-32 -8.34251235e-32 8.34251235e-32] [-8.34251235e-32 -1.30351756e-32 4.17125618e-32] [-8.34251235e-32 -1.97267454e-51 -4.17125618e-32] [-1.25137685e-31 -9.86337269e-52 -2.08562809e-32] [ 1.25137685e-31 8.34251235e-32 3.94534907e-51] [ 3.52161596e-10 3.52161596e-10 3.52161596e-10] [-3.52161596e-10 -3.52161596e-10 3.52161596e-10] [-3.52161596e-10 3.52161596e-10 -3.52161596e-10] [ 3.52161596e-10 -3.52161596e-10 -3.52161596e-10] [ 3.52161596e-10 3.52161596e-10 -3.52161596e-10] [-3.52161596e-10 -3.52161596e-10 -3.52161596e-10] [ 3.52161596e-10 -3.52161596e-10 3.52161596e-10] [-3.52161596e-10 3.52161596e-10 3.52161596e-10] [-3.52161596e-10 -3.52161596e-10 -3.52161596e-10] [ 3.52161596e-10 3.52161596e-10 -3.52161596e-10] [ 3.52161596e-10 -3.52161596e-10 3.52161596e-10] [-3.52161596e-10 3.52161596e-10 3.52161596e-10] [-3.52161596e-10 -3.52161596e-10 3.52161596e-10] [ 3.52161596e-10 3.52161596e-10 3.52161596e-10] [-3.52161596e-10 3.52161596e-10 -3.52161596e-10] [ 3.52161596e-10 -3.52161596e-10 -3.52161596e-10] [ 9.90673342e-32 1.16545135e-09 -6.67349520e-11] [-6.25688427e-32 -1.16545135e-09 -6.67349520e-11] [-2.08562809e-32 1.16545135e-09 6.67349520e-11] [ 6.25688427e-32 -1.16545135e-09 6.67349520e-11] [-6.67349520e-11 5.51583515e-29 1.16545135e-09] [-6.67349520e-11 -5.51792078e-29 -1.16545135e-09] [ 6.67349520e-11 5.50957827e-29 1.16545135e-09] [ 6.67349520e-11 -5.50332138e-29 -1.16545135e-09] [ 1.16545135e-09 -6.67349520e-11 -2.96832933e-30] [-1.16545135e-09 -6.67349520e-11 -3.21860470e-30] [ 1.16545135e-09 6.67349520e-11 3.19774842e-30] [-1.16545135e-09 6.67349520e-11 3.22512228e-30] [ 1.16545135e-09 3.07261073e-30 6.67349520e-11] [-1.16545135e-09 3.23946098e-30 6.67349520e-11] [ 1.16545135e-09 -3.15603585e-30 -6.67349520e-11] [-1.16545135e-09 -3.15603585e-30 -6.67349520e-11] [-4.17125618e-32 -6.67349520e-11 -1.16545135e-09] [ 1.30517592e-41 -6.67349520e-11 1.16545135e-09] [ 8.34251235e-32 6.67349520e-11 -1.16545135e-09] [-8.34251235e-32 6.67349520e-11 1.16545135e-09] [-6.67349520e-11 1.16545135e-09 5.51166389e-29] [-6.67349520e-11 -1.16545135e-09 -5.52000641e-29] [ 6.67349520e-11 1.16545135e-09 5.50332138e-29] [ 6.67349520e-11 -1.16545135e-09 -5.50332138e-29]] stress = [-3.91252493e-11 -3.91252493e-11 -3.91252493e-11 -9.73716910e-28 -9.56698583e-34 -4.39260309e-50] energy per atom = -4.664093568226484 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0