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 15:46:48 -312.286875 0.316346 BFGS: 1 15:46:49 -312.329753 0.315651 BFGS: 2 15:46:50 -312.368295 0.308105 BFGS: 3 15:46:51 -312.374900 0.302564 BFGS: 4 15:46:52 -312.410618 0.261734 BFGS: 5 15:46:53 -312.429142 0.230271 BFGS: 6 15:46:54 -312.445551 0.205502 BFGS: 7 15:46:56 -312.466066 0.180376 BFGS: 8 15:46:57 -312.486927 0.157746 BFGS: 9 15:46:59 -312.507458 0.167236 BFGS: 10 15:47:00 -312.526787 0.178004 BFGS: 11 15:47:01 -312.544177 0.167803 BFGS: 12 15:47:02 -312.558961 0.135680 BFGS: 13 15:47:03 -312.570285 0.097800 BFGS: 14 15:47:05 -312.575805 0.083415 BFGS: 15 15:47:06 -312.580604 0.052936 BFGS: 16 15:47:07 -312.582505 0.038722 BFGS: 17 15:47:08 -312.583654 0.021589 BFGS: 18 15:47:09 -312.584099 0.014220 BFGS: 19 15:47:10 -312.584244 0.012793 BFGS: 20 15:47:11 -312.584291 0.012047 BFGS: 21 15:47:12 -312.584321 0.011709 BFGS: 22 15:47:13 -312.584341 0.011671 BFGS: 23 15:47:14 -312.584355 0.011741 BFGS: 24 15:47:15 -312.584369 0.011766 BFGS: 25 15:47:16 -312.584383 0.011662 BFGS: 26 15:47:16 -312.584405 0.011361 BFGS: 27 15:47:17 -312.584442 0.010708 BFGS: 28 15:47:19 -312.584516 0.011960 BFGS: 29 15:47:21 -312.584651 0.014081 BFGS: 30 15:47:22 -312.584839 0.012819 BFGS: 31 15:47:23 -312.584994 0.008200 BFGS: 32 15:47:24 -312.585056 0.004625 BFGS: 33 15:47:26 -312.585072 0.004681 BFGS: 34 15:47:27 -312.585079 0.004181 BFGS: 35 15:47:28 -312.585086 0.002596 BFGS: 36 15:47:30 -312.585089 0.001082 BFGS: 37 15:47:31 -312.585090 0.000607 BFGS: 38 15:47:33 -312.585090 0.000218 BFGS: 39 15:47:33 -312.585090 0.000121 BFGS: 40 15:47:34 -312.585090 0.000057 BFGS: 41 15:47:35 -312.585090 0.000022 BFGS: 42 15:47:35 -312.585090 0.000005 BFGS: 43 15:47:37 -312.585090 0.000001 BFGS: 44 15:47:37 -312.585090 0.000000 BFGS: 45 15:47:38 -312.585090 0.000000 BFGS: 46 15:47:38 -312.585090 0.000000 BFGS: 47 15:47:39 -312.585090 0.000000 BFGS: 48 15:47:40 -312.585090 0.000000 BFGS: 49 15:47:40 -312.585090 0.000000 Minimization converged after 49 steps. Maximum force component: 7.463468353757776e-09 eV/Angstrom Maximum stress component: 2.7926826329042008e-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 = [[4.79100092e-35 0.00000000e+00 3.18376414e-01] [4.42900398e-35 7.20584581e-35 8.18376414e-01] [0.00000000e+00 0.00000000e+00 6.81623586e-01] [1.31937094e-35 0.00000000e+00 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([[10.347394780371891, 2.3196314498166755e-18, -2.0225301605963726e-37], [-5.1736973901859455, 8.961106742788557, 2.3124789544608128e-39], [-7.83735036539139e-37, -4.2477788607113125e-36, 16.881480937890192]]) forces = [[-1.36044254e-30 1.17817780e-30 7.46346835e-09] [ 1.27541488e-30 -1.03090557e-30 7.46346835e-09] [ 1.10535956e-30 -7.36361123e-31 -7.46346835e-09] [-1.87060849e-30 8.83633347e-31 -7.46346835e-09] [ 1.02033190e-30 -5.89088898e-31 -8.33194041e-10] [ 1.02033190e-30 -8.83633347e-31 -8.33194041e-10] [-3.86816396e-47 8.83633347e-31 8.33194041e-10] [-3.40110634e-31 -5.89088898e-31 8.33194041e-10] [-3.95918110e-26 -3.24321882e-10 -3.46800530e-31] [ 2.80870989e-10 1.62160941e-10 -3.98820609e-31] [-2.80870989e-10 1.62160941e-10 1.73400265e-32] [ 3.95918110e-26 3.24321882e-10 -3.57629396e-48] [-2.80870989e-10 -1.62160941e-10 1.38720212e-31] [ 2.80870989e-10 -1.62160941e-10 -3.70183440e-48] [-1.08037092e-25 -7.23847005e-10 7.98185325e-48] [ 6.26869894e-10 3.61923502e-10 -1.62438975e-47] [-6.26869894e-10 3.61923502e-10 -5.54880847e-31] [ 1.08037092e-25 7.23847005e-10 8.32321271e-31] [-6.26869894e-10 -3.61923502e-10 5.54880847e-31] [ 6.26869894e-10 -3.61923502e-10 -5.54880847e-31] [-4.18147222e-26 -4.79908805e-10 2.65305501e-10] [ 4.15613216e-10 2.39954402e-10 2.65305501e-10] [-4.15613216e-10 2.39954402e-10 2.65305501e-10] [-9.50170901e-26 4.79908805e-10 2.65305501e-10] [-4.15613216e-10 -2.39954402e-10 2.65305501e-10] [ 4.15613216e-10 -2.39954402e-10 2.65305501e-10] [-4.15613216e-10 -2.39954402e-10 -2.65305501e-10] [-4.33183018e-26 4.79908805e-10 -2.65305501e-10] [ 4.15613216e-10 -2.39954402e-10 -2.65305501e-10] [ 4.15613216e-10 2.39954402e-10 -2.65305501e-10] [-8.38048649e-27 -4.79908805e-10 -2.65305501e-10] [-4.15613216e-10 2.39954402e-10 -2.65305501e-10] [-8.99643858e-26 1.85943078e-09 1.11944083e-09] [-1.61031429e-09 -9.29715390e-10 1.11944083e-09] [ 1.61031429e-09 -9.29715390e-10 1.11944083e-09] [-5.18041596e-25 -1.85943078e-09 1.11944083e-09] [ 1.61031429e-09 9.29715390e-10 1.11944083e-09] [-1.61031429e-09 9.29715390e-10 1.11944083e-09] [ 1.61031429e-09 9.29715390e-10 -1.11944083e-09] [ 2.23701329e-25 -1.85943078e-09 -1.11944083e-09] [-1.61031429e-09 9.29715390e-10 -1.11944083e-09] [-1.61031429e-09 -9.29715390e-10 -1.11944083e-09] [ 5.18041596e-25 1.85943078e-09 -1.11944083e-09] [ 1.61031429e-09 -9.29715390e-10 -1.11944083e-09] [ 8.06720306e-11 -5.65040309e-10 -3.43202581e-11] [ 4.49003246e-10 3.52384182e-10 -3.43202581e-11] [-5.29675277e-10 2.12656127e-10 -3.43202581e-11] [-8.06720306e-11 5.65040309e-10 -3.43202581e-11] [-4.49003246e-10 -3.52384182e-10 -3.43202581e-11] [ 5.29675277e-10 -2.12656127e-10 -3.43202581e-11] [-5.29675277e-10 -2.12656127e-10 3.43202581e-11] [ 8.06720306e-11 5.65040309e-10 3.43202581e-11] [ 4.49003246e-10 -3.52384182e-10 3.43202581e-11] [ 5.29675277e-10 2.12656127e-10 3.43202581e-11] [-8.06720306e-11 -5.65040309e-10 3.43202581e-11] [-4.49003246e-10 3.52384182e-10 3.43202581e-11] [-8.06720306e-11 5.65040309e-10 3.43202581e-11] [-4.49003246e-10 -3.52384182e-10 3.43202581e-11] [ 5.29675277e-10 -2.12656127e-10 3.43202581e-11] [ 8.06720306e-11 -5.65040309e-10 3.43202581e-11] [ 4.49003246e-10 3.52384182e-10 3.43202581e-11] [-5.29675277e-10 2.12656127e-10 3.43202581e-11] [ 5.29675277e-10 2.12656127e-10 -3.43202581e-11] [-8.06720306e-11 -5.65040309e-10 -3.43202581e-11] [-4.49003246e-10 3.52384182e-10 -3.43202581e-11] [-5.29675277e-10 -2.12656127e-10 -3.43202581e-11] [ 8.06720306e-11 5.65040309e-10 -3.43202581e-11] [ 4.49003246e-10 -3.52384182e-10 -3.43202581e-11]] stress = [ 3.54429701e-12 3.54429701e-12 -2.79268263e-11 -7.60475178e-34 -9.40844032e-35 -1.87975608e-28] energy per atom = -4.596839563720781 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0