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 15:39:26 -311.811212 0.2996 BFGS: 1 15:39:26 -311.816889 0.2973 BFGS: 2 15:39:26 -311.857193 0.2694 BFGS: 3 15:39:26 -311.875689 0.2545 BFGS: 4 15:39:27 -311.898970 0.2600 BFGS: 5 15:39:27 -311.923253 0.2083 BFGS: 6 15:39:27 -311.947194 0.1960 BFGS: 7 15:39:28 -311.968949 0.1665 BFGS: 8 15:39:28 -311.987770 0.1237 BFGS: 9 15:39:28 -312.004608 0.1489 BFGS: 10 15:39:28 -312.021344 0.1990 BFGS: 11 15:39:28 -312.039169 0.2131 BFGS: 12 15:39:28 -312.057633 0.1816 BFGS: 13 15:39:28 -312.072733 0.0788 BFGS: 14 15:39:29 -312.076351 0.0631 BFGS: 15 15:39:29 -312.077854 0.0390 BFGS: 16 15:39:29 -312.078231 0.0248 BFGS: 17 15:39:29 -312.078552 0.0128 BFGS: 18 15:39:29 -312.078678 0.0104 BFGS: 19 15:39:29 -312.078732 0.0066 BFGS: 20 15:39:29 -312.078757 0.0046 BFGS: 21 15:39:30 -312.078769 0.0027 BFGS: 22 15:39:30 -312.078773 0.0019 BFGS: 23 15:39:30 -312.078774 0.0016 BFGS: 24 15:39:30 -312.078775 0.0010 BFGS: 25 15:39:30 -312.078775 0.0010 BFGS: 26 15:39:31 -312.078775 0.0009 BFGS: 27 15:39:31 -312.078776 0.0009 BFGS: 28 15:39:31 -312.078776 0.0010 BFGS: 29 15:39:31 -312.078776 0.0010 BFGS: 30 15:39:31 -312.078776 0.0010 BFGS: 31 15:39:31 -312.078776 0.0010 BFGS: 32 15:39:32 -312.078777 0.0014 BFGS: 33 15:39:32 -312.078777 0.0019 BFGS: 34 15:39:32 -312.078779 0.0018 BFGS: 35 15:39:32 -312.078779 0.0010 BFGS: 36 15:39:32 -312.078780 0.0006 BFGS: 37 15:39:32 -312.078780 0.0004 BFGS: 38 15:39:32 -312.078780 0.0003 BFGS: 39 15:39:32 -312.078780 0.0003 BFGS: 40 15:39:33 -312.078780 0.0002 BFGS: 41 15:39:33 -312.078780 0.0001 BFGS: 42 15:39:33 -312.078780 0.0000 BFGS: 43 15:39:33 -312.078780 0.0000 BFGS: 44 15:39:33 -312.078780 0.0000 BFGS: 45 15:39:34 -312.078780 0.0000 BFGS: 46 15:39:34 -312.078780 0.0000 BFGS: 47 15:39:34 -312.078780 0.0000 BFGS: 48 15:39:34 -312.078780 0.0000 BFGS: 49 15:39:34 -312.078780 0.0000 BFGS: 50 15:39:34 -312.078780 0.0000 BFGS: 51 15:39:35 -312.078780 0.0000 BFGS: 52 15:39:35 -312.078780 0.0000 BFGS: 53 15:39:35 -312.078780 0.0000 BFGS: 54 15:39:35 -312.078780 0.0000 Minimization converged after 54 steps. Maximum force component: 7.552437418512083e-09 eV/Angstrom Maximum stress component: 9.378893490831278e-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 = [[0.00000000e+00 3.55490837e-35 3.18412492e-01] [1.08758775e-35 4.97590191e-35 8.18412492e-01] [0.00000000e+00 0.00000000e+00 6.81587508e-01] [0.00000000e+00 2.94573511e-35 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([[10.327670662814825, 6.356049070820598e-18, -2.4360096461294234e-37], [-5.163835331407412, 8.944025155916917, -1.7153683589929185e-37], [-4.747006416530206e-37, -3.5111694988411436e-36, 16.888508514801938]]) forces = [[-1.69731159e-31 2.93982991e-31 -7.55243742e-09] [ 6.36491846e-31 -5.14470234e-31 -7.55243742e-09] [ 9.22913177e-31 -4.22600549e-31 7.55243742e-09] [-3.39462318e-31 -1.57038238e-45 7.55243742e-09] [-6.78924636e-31 8.09593900e-46 -3.89610644e-09] [-3.39462318e-31 8.09802818e-46 -3.89610644e-09] [ 5.09193477e-31 -8.81948973e-31 3.89610644e-09] [-3.39462318e-31 -8.10220655e-46 3.89610644e-09] [ 3.10176728e-25 3.75356141e-09 -5.55111838e-31] [-3.25067953e-09 -1.87678070e-09 5.55111838e-31] [ 3.25067953e-09 -1.87678070e-09 -1.51216666e-47] [ 1.03413578e-25 -3.75356141e-09 -5.07406915e-31] [ 3.25067953e-09 1.87678070e-09 -1.49619988e-31] [-3.25067953e-09 1.87678070e-09 -7.37257910e-32] [-6.20642377e-26 -2.77833930e-09 6.93889798e-32] [ 2.40611241e-09 1.38916965e-09 -6.93889798e-32] [-2.40611241e-09 1.38916965e-09 1.11928688e-47] [ 6.20642377e-26 2.77833930e-09 -9.11212328e-47] [-2.40611241e-09 -1.38916965e-09 1.02314102e-46] [ 2.40611241e-09 -1.38916965e-09 -1.11928688e-47] [-4.61211409e-26 6.00894950e-10 -1.25114234e-09] [-5.20390292e-10 -3.00447475e-10 -1.25114234e-09] [ 5.20390292e-10 -3.00447475e-10 -1.25114234e-09] [-2.06198665e-26 -6.00894950e-10 -1.25114234e-09] [ 5.20390292e-10 3.00447475e-10 -1.25114234e-09] [-5.20390292e-10 3.00447475e-10 -1.25114234e-09] [ 5.20390292e-10 3.00447475e-10 1.25114234e-09] [ 4.61211409e-26 -6.00894950e-10 1.25114234e-09] [-5.20390292e-10 3.00447475e-10 1.25114234e-09] [-5.20390292e-10 -3.00447475e-10 1.25114234e-09] [ 5.57764743e-27 6.00894950e-10 1.25114234e-09] [ 5.20390292e-10 -3.00447475e-10 1.25114234e-09] [ 3.34177267e-26 1.20734867e-09 1.29823595e-09] [-1.04559462e-09 -6.03674333e-10 1.29823595e-09] [ 1.04559462e-09 -6.03674333e-10 1.29823595e-09] [-3.33328847e-27 -1.20734867e-09 1.29823595e-09] [ 1.04559462e-09 6.03674333e-10 1.29823595e-09] [-1.04559462e-09 6.03674333e-10 1.29823595e-09] [ 1.04559462e-09 6.03674333e-10 -1.29823595e-09] [-1.36815303e-25 -1.20734867e-09 -1.29823595e-09] [-1.04559462e-09 6.03674333e-10 -1.29823595e-09] [-1.04559462e-09 -6.03674333e-10 -1.29823595e-09] [ 3.33328847e-27 1.20734867e-09 -1.29823595e-09] [ 1.04559462e-09 -6.03674333e-10 -1.29823595e-09] [-2.42817563e-10 -3.36986480e-09 -1.60270969e-09] [ 3.03979730e-09 1.47464622e-09 -1.60270969e-09] [-2.79697974e-09 1.89521858e-09 -1.60270969e-09] [ 2.42817563e-10 3.36986480e-09 -1.60270969e-09] [-3.03979730e-09 -1.47464622e-09 -1.60270969e-09] [ 2.79697974e-09 -1.89521858e-09 -1.60270969e-09] [-2.79697974e-09 -1.89521858e-09 1.60270969e-09] [-2.42817563e-10 3.36986480e-09 1.60270969e-09] [ 3.03979730e-09 -1.47464622e-09 1.60270969e-09] [ 2.79697974e-09 1.89521858e-09 1.60270969e-09] [ 2.42817563e-10 -3.36986480e-09 1.60270969e-09] [-3.03979730e-09 1.47464622e-09 1.60270969e-09] [ 2.42817563e-10 3.36986480e-09 1.60270969e-09] [-3.03979730e-09 -1.47464622e-09 1.60270969e-09] [ 2.79697974e-09 -1.89521858e-09 1.60270969e-09] [-2.42817563e-10 -3.36986480e-09 1.60270969e-09] [ 3.03979730e-09 1.47464622e-09 1.60270969e-09] [-2.79697974e-09 1.89521858e-09 1.60270969e-09] [ 2.79697974e-09 1.89521858e-09 -1.60270969e-09] [ 2.42817563e-10 -3.36986480e-09 -1.60270969e-09] [-3.03979730e-09 1.47464622e-09 -1.60270969e-09] [-2.79697974e-09 -1.89521858e-09 -1.60270969e-09] [-2.42817563e-10 3.36986480e-09 -1.60270969e-09] [ 3.03979730e-09 -1.47464622e-09 -1.60270969e-09]] stress = [ 6.47911896e-12 6.47911896e-12 -9.37889349e-12 3.67238518e-48 8.72975726e-49 -3.80477418e-28] energy per atom = -4.589393828398356 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0