element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 14:47:06 -311.811212 0.299603 BFGS: 1 14:47:06 -311.816889 0.297276 BFGS: 2 14:47:06 -311.857193 0.269422 BFGS: 3 14:47:06 -311.875689 0.254536 BFGS: 4 14:47:06 -311.898970 0.260021 BFGS: 5 14:47:06 -311.923253 0.208296 BFGS: 6 14:47:07 -311.947194 0.196002 BFGS: 7 14:47:07 -311.968949 0.166470 BFGS: 8 14:47:07 -311.987770 0.123746 BFGS: 9 14:47:07 -312.004608 0.148855 BFGS: 10 14:47:07 -312.021344 0.198951 BFGS: 11 14:47:07 -312.039169 0.213075 BFGS: 12 14:47:07 -312.057633 0.181647 BFGS: 13 14:47:07 -312.072733 0.078831 BFGS: 14 14:47:07 -312.076351 0.063133 BFGS: 15 14:47:07 -312.077854 0.039008 BFGS: 16 14:47:07 -312.078231 0.024780 BFGS: 17 14:47:07 -312.078552 0.012792 BFGS: 18 14:47:07 -312.078678 0.010448 BFGS: 19 14:47:07 -312.078732 0.006551 BFGS: 20 14:47:07 -312.078757 0.004578 BFGS: 21 14:47:07 -312.078769 0.002745 BFGS: 22 14:47:07 -312.078773 0.001941 BFGS: 23 14:47:07 -312.078774 0.001647 BFGS: 24 14:47:07 -312.078775 0.001040 BFGS: 25 14:47:07 -312.078775 0.000970 BFGS: 26 14:47:07 -312.078775 0.000941 BFGS: 27 14:47:07 -312.078776 0.000944 BFGS: 28 14:47:07 -312.078776 0.000965 BFGS: 29 14:47:07 -312.078776 0.000989 BFGS: 30 14:47:07 -312.078776 0.001004 BFGS: 31 14:47:07 -312.078776 0.000990 BFGS: 32 14:47:07 -312.078777 0.001441 BFGS: 33 14:47:07 -312.078777 0.001901 BFGS: 34 14:47:08 -312.078779 0.001799 BFGS: 35 14:47:08 -312.078779 0.000992 BFGS: 36 14:47:08 -312.078780 0.000551 BFGS: 37 14:47:08 -312.078780 0.000437 BFGS: 38 14:47:08 -312.078780 0.000346 BFGS: 39 14:47:08 -312.078780 0.000259 BFGS: 40 14:47:08 -312.078780 0.000198 BFGS: 41 14:47:08 -312.078780 0.000088 BFGS: 42 14:47:08 -312.078780 0.000024 BFGS: 43 14:47:08 -312.078780 0.000010 BFGS: 44 14:47:08 -312.078780 0.000003 BFGS: 45 14:47:08 -312.078780 0.000001 BFGS: 46 14:47:08 -312.078780 0.000000 BFGS: 47 14:47:08 -312.078780 0.000000 BFGS: 48 14:47:08 -312.078780 0.000000 BFGS: 49 14:47:08 -312.078780 0.000000 BFGS: 50 14:47:08 -312.078780 0.000000 BFGS: 51 14:47:08 -312.078780 0.000000 BFGS: 52 14:47:08 -312.078780 0.000000 BFGS: 53 14:47:09 -312.078780 0.000000 BFGS: 54 14:47:09 -312.078780 0.000000 Minimization converged after 54 steps. Maximum force component: 7.552508601155196e-09 eV/Angstrom Maximum stress component: 9.380548569186279e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.73678376e-35 0.00000000e+00 3.18412492e-01] [0.00000000e+00 0.00000000e+00 8.18412492e-01] [1.12786670e-35 1.83757631e-35 6.81587508e-01] [1.27755103e-35 0.00000000e+00 1.81587508e-01] [3.33333333e-01 6.66666667e-01 3.19643428e-01] [6.66666667e-01 3.33333333e-01 8.19643428e-01] [6.66666667e-01 3.33333333e-01 6.80356572e-01] [3.33333333e-01 6.66666667e-01 1.80356572e-01] [5.34531873e-01 6.90637467e-02 2.50000000e-01] [9.30936253e-01 4.65468127e-01 2.50000000e-01] [5.34531873e-01 4.65468127e-01 2.50000000e-01] [4.65468127e-01 9.30936253e-01 7.50000000e-01] [6.90637467e-02 5.34531873e-01 7.50000000e-01] [4.65468127e-01 5.34531873e-01 7.50000000e-01] [7.97196391e-01 5.94392781e-01 2.50000000e-01] [4.05607219e-01 2.02803609e-01 2.50000000e-01] [7.97196391e-01 2.02803609e-01 2.50000000e-01] [2.02803609e-01 4.05607219e-01 7.50000000e-01] [5.94392781e-01 7.97196391e-01 7.50000000e-01] [2.02803609e-01 7.97196391e-01 7.50000000e-01] [5.42226031e-01 8.44520613e-02 6.34723209e-01] [9.15547939e-01 4.57773969e-01 6.34723209e-01] [5.42226031e-01 4.57773969e-01 6.34723209e-01] [4.57773969e-01 9.15547939e-01 1.34723209e-01] [8.44520613e-02 5.42226031e-01 1.34723209e-01] [4.57773969e-01 5.42226031e-01 1.34723209e-01] [8.44520613e-02 5.42226031e-01 3.65276791e-01] [4.57773969e-01 9.15547939e-01 3.65276791e-01] [4.57773969e-01 5.42226031e-01 3.65276791e-01] [9.15547939e-01 4.57773969e-01 8.65276791e-01] [5.42226031e-01 8.44520613e-02 8.65276791e-01] [5.42226031e-01 4.57773969e-01 8.65276791e-01] [8.76252571e-01 7.52505141e-01 1.38849433e-01] [2.47494859e-01 1.23747429e-01 1.38849433e-01] [8.76252571e-01 1.23747429e-01 1.38849433e-01] [1.23747429e-01 2.47494859e-01 6.38849433e-01] [7.52505141e-01 8.76252571e-01 6.38849433e-01] [1.23747429e-01 8.76252571e-01 6.38849433e-01] [7.52505141e-01 8.76252571e-01 8.61150567e-01] [1.23747429e-01 2.47494859e-01 8.61150567e-01] [1.23747429e-01 8.76252571e-01 8.61150567e-01] [2.47494859e-01 1.23747429e-01 3.61150567e-01] [8.76252571e-01 7.52505141e-01 3.61150567e-01] [8.76252571e-01 1.23747429e-01 3.61150567e-01] [2.80546724e-01 9.50113391e-01 6.44893036e-02] [4.98866086e-02 3.30433333e-01 6.44893036e-02] [6.69566667e-01 7.19453276e-01 6.44893036e-02] [7.19453276e-01 4.98866086e-02 5.64489304e-01] [9.50113391e-01 6.69566667e-01 5.64489304e-01] [3.30433333e-01 2.80546724e-01 5.64489304e-01] [9.50113391e-01 2.80546724e-01 9.35510696e-01] [3.30433333e-01 4.98866086e-02 9.35510696e-01] [7.19453276e-01 6.69566667e-01 9.35510696e-01] [4.98866086e-02 7.19453276e-01 4.35510696e-01] [6.69566667e-01 9.50113391e-01 4.35510696e-01] [2.80546724e-01 3.30433333e-01 4.35510696e-01] [7.19453276e-01 4.98866086e-02 9.35510696e-01] [9.50113391e-01 6.69566667e-01 9.35510696e-01] [3.30433333e-01 2.80546724e-01 9.35510696e-01] [2.80546724e-01 9.50113391e-01 4.35510696e-01] [4.98866086e-02 3.30433333e-01 4.35510696e-01] [6.69566667e-01 7.19453276e-01 4.35510696e-01] [4.98866086e-02 7.19453276e-01 6.44893036e-02] [6.69566667e-01 9.50113391e-01 6.44893036e-02] [2.80546724e-01 3.30433333e-01 6.44893036e-02] [9.50113391e-01 2.80546724e-01 5.64489304e-01] [3.30433333e-01 4.98866086e-02 5.64489304e-01] [7.19453276e-01 6.69566667e-01 5.64489304e-01]] cellpar = Cell([[10.327670662814826, 8.550794659386082e-18, 1.508348450016236e-37], [-5.163835331407413, 8.944025155916908, 1.1258534714912184e-36], [3.957927162649842e-37, 2.590807507184736e-38, 16.88850851480193]]) forces = [[-5.09193477e-31 -2.93982991e-31 -7.55250860e-09] [ 5.09193477e-31 -8.81948973e-31 -7.55250860e-09] [ 8.48655795e-31 -2.93982991e-31 7.55250860e-09] [-1.69731159e-31 2.93982991e-31 7.55250860e-09] [-1.01838695e-30 5.87965982e-31 -3.89611082e-09] [ 8.48655795e-31 8.81948973e-31 -3.89611082e-09] [-6.78924636e-31 -1.17593196e-30 3.89611082e-09] [-7.42573820e-31 4.40974486e-31 3.89611082e-09] [ 3.79112595e-25 3.75359037e-09 2.41099600e-31] [-3.25070462e-09 -1.87679518e-09 -6.65700525e-31] [ 3.25070462e-09 -1.87679518e-09 8.32667757e-31] [ 3.44777110e-26 -3.75359037e-09 1.66533551e-30] [ 3.25070462e-09 1.87679518e-09 -1.11022368e-30] [-3.25070462e-09 1.87679518e-09 2.04595831e-46] [ 2.12469200e-25 -2.77835163e-09 -1.38777960e-31] [ 2.40612309e-09 1.38917581e-09 6.93889798e-32] [-2.40612309e-09 1.38917581e-09 1.51438784e-46] [ 5.44948290e-26 2.77835163e-09 1.38777960e-31] [-2.40612309e-09 -1.38917581e-09 -2.21721274e-46] [ 2.40612309e-09 -1.38917581e-09 -1.51438784e-46] [ 1.00329664e-26 6.00910559e-10 -1.25116028e-09] [-5.20403810e-10 -3.00455280e-10 -1.25116028e-09] [ 5.20403810e-10 -3.00455280e-10 -1.25116028e-09] [-1.00329664e-26 -6.00910559e-10 -1.25116028e-09] [ 5.20403810e-10 3.00455280e-10 -1.25116028e-09] [-5.20403810e-10 3.00455280e-10 -1.25116028e-09] [ 5.20403810e-10 3.00455280e-10 1.25116028e-09] [-1.00329664e-26 -6.00910559e-10 1.25116028e-09] [-5.20403810e-10 3.00455280e-10 1.25116028e-09] [-5.20403810e-10 -3.00455280e-10 1.25116028e-09] [ 1.00329664e-26 6.00910559e-10 1.25116028e-09] [ 5.20403810e-10 -3.00455280e-10 1.25116028e-09] [-9.27861097e-26 1.20730156e-09 1.29821074e-09] [-1.04555382e-09 -6.03650780e-10 1.29821074e-09] [ 1.04555382e-09 -6.03650780e-10 1.29821074e-09] [-2.77575496e-25 -1.20730156e-09 1.29821074e-09] [ 1.04555382e-09 6.03650780e-10 1.29821074e-09] [-1.04555382e-09 6.03650780e-10 1.29821074e-09] [ 1.04555382e-09 6.03650780e-10 -1.29821074e-09] [-1.06114669e-26 -1.20730156e-09 -1.29821074e-09] [-1.04555382e-09 6.03650780e-10 -1.29821074e-09] [-1.04555382e-09 -6.03650780e-10 -1.29821074e-09] [ 1.06114669e-26 1.20730156e-09 -1.29821074e-09] [ 1.04555382e-09 -6.03650780e-10 -1.29821074e-09] [-2.42816424e-10 -3.36989731e-09 -1.60264287e-09] [ 3.03982489e-09 1.47466346e-09 -1.60264287e-09] [-2.79700846e-09 1.89523384e-09 -1.60264287e-09] [ 2.42816424e-10 3.36989731e-09 -1.60264287e-09] [-3.03982489e-09 -1.47466346e-09 -1.60264287e-09] [ 2.79700846e-09 -1.89523384e-09 -1.60264287e-09] [-2.79700846e-09 -1.89523384e-09 1.60264287e-09] [-2.42816424e-10 3.36989731e-09 1.60264287e-09] [ 3.03982489e-09 -1.47466346e-09 1.60264287e-09] [ 2.79700846e-09 1.89523384e-09 1.60264287e-09] [ 2.42816424e-10 -3.36989731e-09 1.60264287e-09] [-3.03982489e-09 1.47466346e-09 1.60264287e-09] [ 2.42816424e-10 3.36989731e-09 1.60264287e-09] [-3.03982489e-09 -1.47466346e-09 1.60264287e-09] [ 2.79700846e-09 -1.89523384e-09 1.60264287e-09] [-2.42816424e-10 -3.36989731e-09 1.60264287e-09] [ 3.03982489e-09 1.47466346e-09 1.60264287e-09] [-2.79700846e-09 1.89523384e-09 1.60264287e-09] [ 2.79700846e-09 1.89523384e-09 -1.60264287e-09] [ 2.42816424e-10 -3.36989731e-09 -1.60264287e-09] [-3.03982489e-09 1.47466346e-09 -1.60264287e-09] [-2.79700846e-09 -1.89523384e-09 -1.60264287e-09] [-2.42816424e-10 3.36989731e-09 -1.60264287e-09] [ 3.03982489e-09 -1.47466346e-09 -1.60264287e-09]] stress = [ 6.47840298e-12 6.47840298e-12 -9.38054857e-12 -4.21605817e-34 -1.64893512e-34 -2.92982926e-27] energy per atom = -4.589393828398352 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0