element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:14:11 -96.008117 1.273565 BFGS: 1 16:14:12 -96.145721 1.270242 BFGS: 2 16:14:12 -96.495759 1.247830 BFGS: 3 16:14:12 -96.852272 1.208528 BFGS: 4 16:14:13 -97.258466 1.152863 BFGS: 5 16:14:13 -97.760799 1.337392 BFGS: 6 16:14:13 -98.412620 1.643546 BFGS: 7 16:14:13 -99.142031 1.863967 BFGS: 8 16:14:13 -99.882042 1.894171 BFGS: 9 16:14:13 -100.563639 1.659793 BFGS: 10 16:14:13 -101.098946 1.120728 BFGS: 11 16:14:14 -101.392302 0.333792 BFGS: 12 16:14:14 -101.425924 0.439963 BFGS: 13 16:14:14 -101.435011 0.409716 BFGS: 14 16:14:14 -101.454649 0.322854 BFGS: 15 16:14:14 -101.461285 0.296793 BFGS: 16 16:14:14 -101.475937 0.245818 BFGS: 17 16:14:15 -101.486369 0.206427 BFGS: 18 16:14:15 -101.493115 0.182291 BFGS: 19 16:14:16 -101.498724 0.159744 BFGS: 20 16:14:16 -101.502586 0.138132 BFGS: 21 16:14:16 -101.505810 0.115641 BFGS: 22 16:14:16 -101.509538 0.097543 BFGS: 23 16:14:16 -101.514117 0.094136 BFGS: 24 16:14:16 -101.518422 0.112340 BFGS: 25 16:14:16 -101.521412 0.129709 BFGS: 26 16:14:16 -101.523921 0.140176 BFGS: 27 16:14:17 -101.527794 0.145633 BFGS: 28 16:14:17 -101.534622 0.142208 BFGS: 29 16:14:17 -101.541844 0.146709 BFGS: 30 16:14:17 -101.549565 0.148100 BFGS: 31 16:14:17 -101.557336 0.133621 BFGS: 32 16:14:17 -101.564301 0.102585 BFGS: 33 16:14:18 -101.569081 0.051088 BFGS: 34 16:14:18 -101.569990 0.011776 BFGS: 35 16:14:18 -101.570052 0.003590 BFGS: 36 16:14:18 -101.570065 0.000195 BFGS: 37 16:14:18 -101.570065 0.000023 BFGS: 38 16:14:18 -101.570065 0.000004 BFGS: 39 16:14:18 -101.570065 0.000002 BFGS: 40 16:14:18 -101.570065 0.000000 BFGS: 41 16:14:18 -101.570065 0.000000 BFGS: 42 16:14:19 -101.570065 0.000000 Minimization converged after 42 steps. Maximum force component: 3.75772129316242e-09 eV/Angstrom Maximum stress component: 3.0936520876567075e-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'] basis = [[3.94667681e-32 7.13686130e-32 1.94648885e-01] [6.66666667e-01 3.33333333e-01 5.27982218e-01] [3.33333333e-01 6.66666667e-01 8.61315551e-01] [1.00000000e+00 1.00000000e+00 8.05351115e-01] [6.66666667e-01 3.33333333e-01 1.38684449e-01] [3.33333333e-01 6.66666667e-01 4.72017782e-01] [7.31549628e-01 7.68450372e-01 2.68450372e-01] [2.31549628e-01 9.63099256e-01 2.68450372e-01] [3.69007436e-02 2.68450372e-01 2.68450372e-01] [3.98216295e-01 1.01783705e-01 6.01783705e-01] [8.98216295e-01 2.96432590e-01 6.01783705e-01] [7.03567410e-01 6.01783705e-01 6.01783705e-01] [6.48829615e-02 4.35117038e-01 9.35117038e-01] [5.64882962e-01 6.29765923e-01 9.35117038e-01] [3.70234077e-01 9.35117039e-01 9.35117038e-01] [2.68450372e-01 2.31549628e-01 7.31549628e-01] [7.68450372e-01 3.69007436e-02 7.31549628e-01] [9.63099256e-01 7.31549628e-01 7.31549628e-01] [9.35117039e-01 5.64882962e-01 6.48829615e-02] [4.35117038e-01 3.70234077e-01 6.48829615e-02] [6.29765923e-01 6.48829615e-02 6.48829615e-02] [6.01783705e-01 8.98216295e-01 3.98216295e-01] [1.01783705e-01 7.03567410e-01 3.98216295e-01] [2.96432590e-01 3.98216295e-01 3.98216295e-01]] cellpar = Cell([[9.572465471391622, 1.8738259473959555e-14, 5.877478978246601e-17], [-4.786232735695826, 8.289998275074515, 2.163595158153406e-17], [3.43879748334985e-17, 4.817029825906279e-15, 5.861913996299903]]) forces = [[-3.06964934e-27 -4.30051881e-25 -5.23336419e-10] [-3.06964934e-27 -4.30051881e-25 -5.23336419e-10] [-3.06964934e-27 -4.30051881e-25 -5.23336419e-10] [ 3.06886274e-27 4.30052153e-25 5.23336419e-10] [ 3.06881030e-27 4.30052607e-25 5.23336419e-10] [ 3.06902006e-27 4.30052244e-25 5.23336419e-10] [ 3.37406400e-09 1.67139231e-09 -7.98030548e-10] [-3.13450020e-09 2.08632898e-09 -7.98030548e-10] [-2.39563800e-10 -3.75772129e-09 -7.98030548e-10] [ 3.37406400e-09 1.67139231e-09 -7.98030548e-10] [-3.13450020e-09 2.08632898e-09 -7.98030548e-10] [-2.39563800e-10 -3.75772129e-09 -7.98030548e-10] [ 3.37406400e-09 1.67139231e-09 -7.98030548e-10] [-3.13450020e-09 2.08632898e-09 -7.98030548e-10] [-2.39563800e-10 -3.75772129e-09 -7.98030548e-10] [-3.37406400e-09 -1.67139231e-09 7.98030548e-10] [ 3.13450020e-09 -2.08632898e-09 7.98030548e-10] [ 2.39563800e-10 3.75772129e-09 7.98030548e-10] [-3.37406400e-09 -1.67139231e-09 7.98030548e-10] [ 3.13450020e-09 -2.08632898e-09 7.98030548e-10] [ 2.39563800e-10 3.75772129e-09 7.98030548e-10] [-3.37406400e-09 -1.67139231e-09 7.98030548e-10] [ 3.13450020e-09 -2.08632898e-09 7.98030548e-10] [ 2.39563800e-10 3.75772129e-09 7.98030548e-10]] stress = [1.39114627e-11 1.39114627e-11 3.09365209e-11 4.68951854e-27 5.37897030e-27 2.54973775e-28] energy per atom = -4.232086044067347 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.