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: ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_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 15:40:53 -312.286875 0.3163 BFGS: 1 15:40:53 -312.329753 0.3157 BFGS: 2 15:40:53 -312.368295 0.3081 BFGS: 3 15:40:53 -312.374900 0.3026 BFGS: 4 15:40:53 -312.410618 0.2617 BFGS: 5 15:40:53 -312.429142 0.2303 BFGS: 6 15:40:53 -312.445551 0.2055 BFGS: 7 15:40:54 -312.466066 0.1804 BFGS: 8 15:40:54 -312.486927 0.1577 BFGS: 9 15:40:54 -312.507458 0.1672 BFGS: 10 15:40:54 -312.526787 0.1780 BFGS: 11 15:40:54 -312.544177 0.1678 BFGS: 12 15:40:54 -312.558961 0.1357 BFGS: 13 15:40:54 -312.570285 0.0978 BFGS: 14 15:40:54 -312.575805 0.0834 BFGS: 15 15:40:54 -312.580604 0.0529 BFGS: 16 15:40:55 -312.582505 0.0387 BFGS: 17 15:40:55 -312.583654 0.0216 BFGS: 18 15:40:55 -312.584099 0.0142 BFGS: 19 15:40:55 -312.584244 0.0128 BFGS: 20 15:40:55 -312.584291 0.0120 BFGS: 21 15:40:55 -312.584321 0.0117 BFGS: 22 15:40:55 -312.584341 0.0117 BFGS: 23 15:40:55 -312.584355 0.0117 BFGS: 24 15:40:55 -312.584369 0.0118 BFGS: 25 15:40:55 -312.584383 0.0117 BFGS: 26 15:40:55 -312.584405 0.0114 BFGS: 27 15:40:55 -312.584442 0.0107 BFGS: 28 15:40:55 -312.584516 0.0120 BFGS: 29 15:40:55 -312.584651 0.0141 BFGS: 30 15:40:55 -312.584839 0.0128 BFGS: 31 15:40:55 -312.584994 0.0082 BFGS: 32 15:40:55 -312.585056 0.0046 BFGS: 33 15:40:56 -312.585072 0.0047 BFGS: 34 15:40:56 -312.585079 0.0042 BFGS: 35 15:40:56 -312.585086 0.0026 BFGS: 36 15:40:56 -312.585089 0.0011 BFGS: 37 15:40:56 -312.585090 0.0006 BFGS: 38 15:40:56 -312.585090 0.0002 BFGS: 39 15:40:56 -312.585090 0.0001 BFGS: 40 15:40:56 -312.585090 0.0001 BFGS: 41 15:40:56 -312.585090 0.0000 BFGS: 42 15:40:56 -312.585090 0.0000 BFGS: 43 15:40:56 -312.585090 0.0000 BFGS: 44 15:40:57 -312.585090 0.0000 BFGS: 45 15:40:57 -312.585090 0.0000 BFGS: 46 15:40:57 -312.585090 0.0000 BFGS: 47 15:40:57 -312.585090 0.0000 BFGS: 48 15:40:57 -312.585090 0.0000 BFGS: 49 15:40:57 -312.585090 0.0000 Minimization converged after 49 steps. Maximum force component: 7.463439158361675e-09 eV/Angstrom Maximum stress component: 2.79271191126149e-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', '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 0.00000000e+00 3.18376414e-01] [4.52870171e-35 0.00000000e+00 8.18376414e-01] [0.00000000e+00 0.00000000e+00 6.81623586e-01] [4.64039525e-36 1.30155355e-35 1.81623586e-01] [3.33333333e-01 6.66666667e-01 3.19707492e-01] [6.66666667e-01 3.33333333e-01 8.19707492e-01] [6.66666667e-01 3.33333333e-01 6.80292508e-01] [3.33333333e-01 6.66666667e-01 1.80292508e-01] [5.34023965e-01 6.80479302e-02 2.50000000e-01] [9.31952070e-01 4.65976035e-01 2.50000000e-01] [5.34023965e-01 4.65976035e-01 2.50000000e-01] [4.65976035e-01 9.31952070e-01 7.50000000e-01] [6.80479302e-02 5.34023965e-01 7.50000000e-01] [4.65976035e-01 5.34023965e-01 7.50000000e-01] [7.97821208e-01 5.95642416e-01 2.50000000e-01] [4.04357584e-01 2.02178792e-01 2.50000000e-01] [7.97821208e-01 2.02178792e-01 2.50000000e-01] [2.02178792e-01 4.04357584e-01 7.50000000e-01] [5.95642416e-01 7.97821208e-01 7.50000000e-01] [2.02178792e-01 7.97821208e-01 7.50000000e-01] [5.42169168e-01 8.43383358e-02 6.35134430e-01] [9.15661664e-01 4.57830832e-01 6.35134430e-01] [5.42169168e-01 4.57830832e-01 6.35134430e-01] [4.57830832e-01 9.15661664e-01 1.35134430e-01] [8.43383358e-02 5.42169168e-01 1.35134430e-01] [4.57830832e-01 5.42169168e-01 1.35134430e-01] [8.43383358e-02 5.42169168e-01 3.64865570e-01] [4.57830832e-01 9.15661664e-01 3.64865570e-01] [4.57830832e-01 5.42169168e-01 3.64865570e-01] [9.15661664e-01 4.57830832e-01 8.64865570e-01] [5.42169168e-01 8.43383358e-02 8.64865570e-01] [5.42169168e-01 4.57830832e-01 8.64865570e-01] [8.76559366e-01 7.53118731e-01 1.38950537e-01] [2.46881269e-01 1.23440634e-01 1.38950537e-01] [8.76559366e-01 1.23440634e-01 1.38950537e-01] [1.23440634e-01 2.46881269e-01 6.38950537e-01] [7.53118731e-01 8.76559366e-01 6.38950537e-01] [1.23440634e-01 8.76559366e-01 6.38950537e-01] [7.53118731e-01 8.76559366e-01 8.61049463e-01] [1.23440634e-01 2.46881269e-01 8.61049463e-01] [1.23440634e-01 8.76559366e-01 8.61049463e-01] [2.46881269e-01 1.23440634e-01 3.61049463e-01] [8.76559366e-01 7.53118731e-01 3.61049463e-01] [8.76559366e-01 1.23440634e-01 3.61049463e-01] [2.79147978e-01 9.49531229e-01 6.48313560e-02] [5.04687708e-02 3.29616749e-01 6.48313560e-02] [6.70383251e-01 7.20852022e-01 6.48313560e-02] [7.20852022e-01 5.04687708e-02 5.64831356e-01] [9.49531229e-01 6.70383251e-01 5.64831356e-01] [3.29616749e-01 2.79147978e-01 5.64831356e-01] [9.49531229e-01 2.79147978e-01 9.35168644e-01] [3.29616749e-01 5.04687708e-02 9.35168644e-01] [7.20852022e-01 6.70383251e-01 9.35168644e-01] [5.04687708e-02 7.20852022e-01 4.35168644e-01] [6.70383251e-01 9.49531229e-01 4.35168644e-01] [2.79147978e-01 3.29616749e-01 4.35168644e-01] [7.20852022e-01 5.04687708e-02 9.35168644e-01] [9.49531229e-01 6.70383251e-01 9.35168644e-01] [3.29616749e-01 2.79147978e-01 9.35168644e-01] [2.79147978e-01 9.49531229e-01 4.35168644e-01] [5.04687708e-02 3.29616749e-01 4.35168644e-01] [6.70383251e-01 7.20852022e-01 4.35168644e-01] [5.04687708e-02 7.20852022e-01 6.48313560e-02] [6.70383251e-01 9.49531229e-01 6.48313560e-02] [2.79147978e-01 3.29616749e-01 6.48313560e-02] [9.49531229e-01 2.79147978e-01 5.64831356e-01] [3.29616749e-01 5.04687708e-02 5.64831356e-01] [7.20852022e-01 6.70383251e-01 5.64831356e-01]] cellpar = Cell([[10.34739478037189, -9.935428564144389e-18, 3.7171942750380695e-38], [-5.173697390185945, 8.961106742788559, -8.831696727275527e-39], [1.0365477515098486e-37, 1.624318617276706e-37, 16.88148093789019]]) forces = [[ 1.70055317e-30 7.01795907e-47 7.46343916e-09] [-8.50276585e-32 -4.41816674e-31 7.46343916e-09] [ 9.35304243e-31 1.47272225e-31 -7.46343916e-09] [ 5.10165951e-31 -8.83633347e-31 -7.46343916e-09] [-5.11594719e-48 -8.01692758e-48 -8.33196201e-10] [-5.10165951e-31 2.94544449e-31 -8.33196201e-10] [-5.10165951e-31 2.94544449e-31 8.33196201e-10] [ 5.11594719e-48 8.01692758e-48 8.33196201e-10] [-4.24086269e-27 -3.24297012e-10 1.38720212e-31] [ 2.80849451e-10 1.62148506e-10 -3.46800530e-32] [-2.80849451e-10 1.62148506e-10 6.93601059e-32] [ 4.24086269e-27 3.24297012e-10 4.16160635e-31] [-2.80849451e-10 -1.62148506e-10 -2.77440424e-31] [ 2.80849451e-10 -1.62148506e-10 8.32421890e-49] [-1.33587431e-25 -7.23835319e-10 -2.77440424e-31] [ 6.26859775e-10 3.61917660e-10 4.16160635e-31] [-6.26859775e-10 3.61917660e-10 4.16160635e-31] [-1.49512492e-28 7.23835319e-10 -2.77440424e-31] [-6.26859775e-10 -3.61917660e-10 -2.64588055e-48] [ 6.26859775e-10 -3.61917660e-10 -8.32321271e-31] [ 2.18622610e-26 -4.79898601e-10 2.65293985e-10] [ 4.15604380e-10 2.39949301e-10 2.65293985e-10] [-4.15604380e-10 2.39949301e-10 2.65293985e-10] [-5.52964967e-26 4.79898601e-10 2.65293985e-10] [-4.15604380e-10 -2.39949301e-10 2.65293985e-10] [ 4.15604380e-10 -2.39949301e-10 2.65293985e-10] [-4.15604380e-10 -2.39949301e-10 -2.65293985e-10] [-2.18622610e-26 4.79898601e-10 -2.65293985e-10] [ 4.15604380e-10 -2.39949301e-10 -2.65293985e-10] [ 4.15604380e-10 2.39949301e-10 -2.65293985e-10] [ 2.18622610e-26 -4.79898601e-10 -2.65293985e-10] [-4.15604380e-10 2.39949301e-10 -2.65293985e-10] [-2.56620832e-25 1.85940910e-09 1.11944745e-09] [-1.61029551e-09 -9.29704548e-10 1.11944745e-09] [ 1.61029551e-09 -9.29704548e-10 1.11944745e-09] [-3.51385151e-25 -1.85940910e-09 1.11944745e-09] [ 1.61029551e-09 9.29704548e-10 1.11944745e-09] [-1.61029551e-09 9.29704548e-10 1.11944745e-09] [ 1.61029551e-09 9.29704548e-10 -1.11944745e-09] [ 5.97152928e-25 -1.85940910e-09 -1.11944745e-09] [-1.61029551e-09 9.29704548e-10 -1.11944745e-09] [-1.61029551e-09 -9.29704548e-10 -1.11944745e-09] [ 1.08530545e-26 1.85940910e-09 -1.11944745e-09] [ 1.61029551e-09 -9.29704548e-10 -1.11944745e-09] [ 8.06767757e-11 -5.65046085e-10 -3.42953755e-11] [ 4.49005876e-10 3.52391180e-10 -3.42953755e-11] [-5.29682652e-10 2.12654905e-10 -3.42953755e-11] [-8.06767757e-11 5.65046085e-10 -3.42953755e-11] [-4.49005876e-10 -3.52391180e-10 -3.42953755e-11] [ 5.29682652e-10 -2.12654905e-10 -3.42953755e-11] [-5.29682652e-10 -2.12654905e-10 3.42953755e-11] [ 8.06767757e-11 5.65046085e-10 3.42953755e-11] [ 4.49005876e-10 -3.52391180e-10 3.42953755e-11] [ 5.29682652e-10 2.12654905e-10 3.42953755e-11] [-8.06767757e-11 -5.65046085e-10 3.42953755e-11] [-4.49005876e-10 3.52391180e-10 3.42953755e-11] [-8.06767757e-11 5.65046085e-10 3.42953755e-11] [-4.49005876e-10 -3.52391180e-10 3.42953755e-11] [ 5.29682652e-10 -2.12654905e-10 3.42953755e-11] [ 8.06767757e-11 -5.65046085e-10 3.42953755e-11] [ 4.49005876e-10 3.52391180e-10 3.42953755e-11] [-5.29682652e-10 2.12654905e-10 3.42953755e-11] [ 5.29682652e-10 2.12654905e-10 -3.42953755e-11] [-8.06767757e-11 -5.65046085e-10 -3.42953755e-11] [-4.49005876e-10 3.52391180e-10 -3.42953755e-11] [-5.29682652e-10 -2.12654905e-10 -3.42953755e-11] [ 8.06767757e-11 5.65046085e-10 -3.42953755e-11] [ 4.49005876e-10 -3.52391180e-10 -3.42953755e-11]] stress = [ 3.54421602e-12 3.54421602e-12 -2.79271191e-11 -1.08639311e-34 -1.88168806e-34 -3.63818108e-28] energy per atom = -4.596839563720787 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0