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: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 ==== 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 15:37:51 -308.216405 0.4813 BFGS: 1 15:37:51 -308.328188 0.3715 BFGS: 2 15:37:51 -308.473659 0.1826 BFGS: 3 15:37:51 -308.490313 0.1646 BFGS: 4 15:37:51 -308.504280 0.1525 BFGS: 5 15:37:51 -308.506096 0.1495 BFGS: 6 15:37:51 -308.511500 0.1377 BFGS: 7 15:37:52 -308.514533 0.1293 BFGS: 8 15:37:52 -308.517839 0.1193 BFGS: 9 15:37:52 -308.521101 0.1095 BFGS: 10 15:37:52 -308.526702 0.0921 BFGS: 11 15:37:52 -308.534462 0.0991 BFGS: 12 15:37:52 -308.542087 0.0885 BFGS: 13 15:37:52 -308.548613 0.0595 BFGS: 14 15:37:52 -308.550693 0.0471 BFGS: 15 15:37:52 -308.551394 0.0287 BFGS: 16 15:37:52 -308.551592 0.0201 BFGS: 17 15:37:52 -308.551698 0.0202 BFGS: 18 15:37:52 -308.551758 0.0207 BFGS: 19 15:37:52 -308.551794 0.0212 BFGS: 20 15:37:52 -308.551814 0.0212 BFGS: 21 15:37:52 -308.551837 0.0207 BFGS: 22 15:37:52 -308.551879 0.0195 BFGS: 23 15:37:52 -308.551965 0.0167 BFGS: 24 15:37:52 -308.552114 0.0150 BFGS: 25 15:37:52 -308.552290 0.0147 BFGS: 26 15:37:52 -308.552406 0.0099 BFGS: 27 15:37:52 -308.552450 0.0059 BFGS: 28 15:37:52 -308.552466 0.0041 BFGS: 29 15:37:52 -308.552476 0.0025 BFGS: 30 15:37:52 -308.552481 0.0015 BFGS: 31 15:37:52 -308.552482 0.0007 BFGS: 32 15:37:52 -308.552482 0.0003 BFGS: 33 15:37:52 -308.552482 0.0001 BFGS: 34 15:37:52 -308.552482 0.0000 BFGS: 35 15:37:52 -308.552482 0.0000 BFGS: 36 15:37:52 -308.552482 0.0000 BFGS: 37 15:37:52 -308.552482 0.0000 BFGS: 38 15:37:52 -308.552482 0.0000 BFGS: 39 15:37:52 -308.552482 0.0000 BFGS: 40 15:37:52 -308.552482 0.0000 BFGS: 41 15:37:52 -308.552482 0.0000 BFGS: 42 15:37:52 -308.552482 0.0000 Minimization converged after 42 steps. Maximum force component: 6.438405322772847e-09 eV/Angstrom Maximum stress component: 2.0785440738219155e-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 3.16904586e-01] [0.00000000e+00 0.00000000e+00 8.16904586e-01] [6.69994413e-35 1.61254931e-35 6.83095414e-01] [4.66030102e-35 5.18094601e-35 1.83095414e-01] [3.33333333e-01 6.66666667e-01 3.19171916e-01] [6.66666667e-01 3.33333333e-01 8.19171916e-01] [6.66666667e-01 3.33333333e-01 6.80828084e-01] [3.33333333e-01 6.66666667e-01 1.80828084e-01] [5.34192332e-01 6.83846646e-02 2.50000000e-01] [9.31615335e-01 4.65807668e-01 2.50000000e-01] [5.34192332e-01 4.65807668e-01 2.50000000e-01] [4.65807668e-01 9.31615335e-01 7.50000000e-01] [6.83846646e-02 5.34192332e-01 7.50000000e-01] [4.65807668e-01 5.34192332e-01 7.50000000e-01] [7.98685325e-01 5.97370651e-01 2.50000000e-01] [4.02629349e-01 2.01314675e-01 2.50000000e-01] [7.98685325e-01 2.01314675e-01 2.50000000e-01] [2.01314675e-01 4.02629349e-01 7.50000000e-01] [5.97370651e-01 7.98685325e-01 7.50000000e-01] [2.01314675e-01 7.98685325e-01 7.50000000e-01] [5.42929145e-01 8.58582906e-02 6.35575096e-01] [9.14141709e-01 4.57070855e-01 6.35575096e-01] [5.42929145e-01 4.57070855e-01 6.35575096e-01] [4.57070855e-01 9.14141709e-01 1.35575096e-01] [8.58582906e-02 5.42929145e-01 1.35575096e-01] [4.57070855e-01 5.42929145e-01 1.35575096e-01] [8.58582906e-02 5.42929145e-01 3.64424904e-01] [4.57070855e-01 9.14141709e-01 3.64424904e-01] [4.57070855e-01 5.42929145e-01 3.64424904e-01] [9.14141709e-01 4.57070855e-01 8.64424904e-01] [5.42929145e-01 8.58582906e-02 8.64424904e-01] [5.42929145e-01 4.57070855e-01 8.64424904e-01] [8.77958484e-01 7.55916967e-01 1.39875402e-01] [2.44083033e-01 1.22041516e-01 1.39875402e-01] [8.77958484e-01 1.22041516e-01 1.39875402e-01] [1.22041516e-01 2.44083033e-01 6.39875402e-01] [7.55916967e-01 8.77958484e-01 6.39875402e-01] [1.22041516e-01 8.77958484e-01 6.39875402e-01] [7.55916967e-01 8.77958484e-01 8.60124598e-01] [1.22041516e-01 2.44083033e-01 8.60124598e-01] [1.22041516e-01 8.77958484e-01 8.60124598e-01] [2.44083033e-01 1.22041516e-01 3.60124598e-01] [8.77958484e-01 7.55916967e-01 3.60124598e-01] [8.77958484e-01 1.22041516e-01 3.60124598e-01] [2.79787057e-01 9.51636470e-01 6.53244190e-02] [4.83635305e-02 3.28150588e-01 6.53244190e-02] [6.71849412e-01 7.20212943e-01 6.53244190e-02] [7.20212943e-01 4.83635305e-02 5.65324419e-01] [9.51636470e-01 6.71849412e-01 5.65324419e-01] [3.28150588e-01 2.79787057e-01 5.65324419e-01] [9.51636470e-01 2.79787057e-01 9.34675581e-01] [3.28150588e-01 4.83635305e-02 9.34675581e-01] [7.20212943e-01 6.71849412e-01 9.34675581e-01] [4.83635305e-02 7.20212943e-01 4.34675581e-01] [6.71849412e-01 9.51636470e-01 4.34675581e-01] [2.79787057e-01 3.28150588e-01 4.34675581e-01] [7.20212943e-01 4.83635305e-02 9.34675581e-01] [9.51636470e-01 6.71849412e-01 9.34675581e-01] [3.28150588e-01 2.79787057e-01 9.34675581e-01] [2.79787057e-01 9.51636470e-01 4.34675581e-01] [4.83635305e-02 3.28150588e-01 4.34675581e-01] [6.71849412e-01 7.20212943e-01 4.34675581e-01] [4.83635305e-02 7.20212943e-01 6.53244190e-02] [6.71849412e-01 9.51636470e-01 6.53244190e-02] [2.79787057e-01 3.28150588e-01 6.53244190e-02] [9.51636470e-01 2.79787057e-01 5.65324419e-01] [3.28150588e-01 4.83635305e-02 5.65324419e-01] [7.20212943e-01 6.71849412e-01 5.65324419e-01]] cellpar = Cell([[10.368185505361927, -9.293624620223529e-19, -6.857864394670973e-38], [-5.1840927526809635, 8.979112038793014, 5.093408385730952e-38], [-1.0074431815029407e-37, -1.1507099888984838e-37, 17.01482221305062]]) forces = [[-6.81588017e-31 -4.34817482e-47 6.43840532e-09] [ 6.81588017e-31 -5.90272538e-31 6.43840532e-09] [ 3.40794008e-31 4.35122956e-47 -6.43840532e-09] [-5.11191013e-31 2.95136269e-31 -6.43840532e-09] [ 1.02238203e-30 -1.18054508e-30 6.19147517e-09] [-4.39304777e-32 7.60898193e-32 6.19147517e-09] [-5.11191013e-31 8.85408806e-31 -6.19147517e-09] [ 2.98194757e-31 2.21352202e-31 -6.19147517e-09] [ 1.11927057e-24 4.25219343e-09 -1.04861938e-30] [-3.68250753e-09 -2.12609671e-09 6.29171627e-31] [ 3.68250753e-09 -2.12609671e-09 1.18843530e-30] [ 3.66364995e-25 -4.25219343e-09 1.11852734e-30] [ 3.68250753e-09 2.12609671e-09 -5.59263669e-31] [-3.68250753e-09 2.12609671e-09 2.82985240e-47] [ 3.84109847e-25 -4.59391650e-09 5.24309690e-31] [ 3.97844839e-09 2.29695825e-09 -1.04861938e-31] [-3.97844839e-09 2.29695825e-09 3.36432051e-31] [-1.21129046e-24 4.59391650e-09 8.51583609e-48] [-3.97844839e-09 -2.29695825e-09 2.20568692e-47] [ 3.97844839e-09 -2.29695825e-09 -3.05727053e-47] [-1.45717766e-25 4.45522333e-09 -1.06750923e-09] [-3.85833658e-09 -2.22761167e-09 -1.06750923e-09] [ 3.85833658e-09 -2.22761167e-09 -1.06750923e-09] [ 1.45717766e-25 -4.45522333e-09 -1.06750923e-09] [ 3.85833658e-09 2.22761167e-09 -1.06750923e-09] [-3.85833658e-09 2.22761167e-09 -1.06750923e-09] [ 3.85833658e-09 2.22761167e-09 1.06750923e-09] [ 1.45717766e-25 -4.45522333e-09 1.06750923e-09] [-3.85833658e-09 2.22761167e-09 1.06750923e-09] [-3.85833658e-09 -2.22761167e-09 1.06750923e-09] [ 3.90304862e-25 4.45522333e-09 1.06750923e-09] [ 3.85833658e-09 -2.22761167e-09 1.06750923e-09] [-2.41736494e-26 4.49672821e-10 -1.65665866e-09] [-3.89428086e-10 -2.24836410e-10 -1.65665866e-09] [ 3.89428086e-10 -2.24836410e-10 -1.65665866e-09] [ 5.76750636e-26 -4.49672821e-10 -1.65665866e-09] [ 3.89428086e-10 2.24836410e-10 -1.65665866e-09] [-3.89428086e-10 2.24836410e-10 -1.65665866e-09] [ 3.89428086e-10 2.24836410e-10 1.65665866e-09] [ 8.86960926e-27 -4.49672821e-10 1.65665866e-09] [-3.89428086e-10 2.24836410e-10 1.65665866e-09] [-3.89428086e-10 -2.24836410e-10 1.65665866e-09] [ 2.75251389e-26 4.49672821e-10 1.65665866e-09] [ 3.89428086e-10 -2.24836410e-10 1.65665866e-09] [-4.70499450e-10 4.00813960e-10 3.38602735e-09] [-1.11865347e-10 -6.07871456e-10 3.38602735e-09] [ 5.82364797e-10 2.07057496e-10 3.38602735e-09] [ 4.70499450e-10 -4.00813960e-10 3.38602735e-09] [ 1.11865347e-10 6.07871456e-10 3.38602735e-09] [-5.82364797e-10 -2.07057496e-10 3.38602735e-09] [ 5.82364797e-10 -2.07057496e-10 -3.38602735e-09] [-4.70499450e-10 -4.00813960e-10 -3.38602735e-09] [-1.11865347e-10 6.07871456e-10 -3.38602735e-09] [-5.82364797e-10 2.07057496e-10 -3.38602735e-09] [ 4.70499450e-10 4.00813960e-10 -3.38602735e-09] [ 1.11865347e-10 -6.07871456e-10 -3.38602735e-09] [ 4.70499450e-10 -4.00813960e-10 -3.38602735e-09] [ 1.11865347e-10 6.07871456e-10 -3.38602735e-09] [-5.82364797e-10 -2.07057496e-10 -3.38602735e-09] [-4.70499450e-10 4.00813960e-10 -3.38602735e-09] [-1.11865347e-10 -6.07871456e-10 -3.38602735e-09] [ 5.82364797e-10 2.07057496e-10 -3.38602735e-09] [-5.82364797e-10 2.07057496e-10 3.38602735e-09] [ 4.70499450e-10 4.00813960e-10 3.38602735e-09] [ 1.11865347e-10 -6.07871456e-10 3.38602735e-09] [ 5.82364797e-10 -2.07057496e-10 3.38602735e-09] [-4.70499450e-10 -4.00813960e-10 3.38602735e-09] [-1.11865347e-10 6.07871456e-10 3.38602735e-09]] stress = [ 1.88237367e-11 1.88237367e-11 2.07854407e-11 5.37858943e-35 9.31599017e-35 -4.68249473e-27] energy per atom = -4.537536502185744 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0