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: SW_StillingerWeber_1985_Si__MO_405512056662_006 ==== 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 14:45:32 -291.935985 0.294663 BFGS: 1 14:45:32 -291.961132 0.289766 BFGS: 2 14:45:32 -292.003446 0.270050 BFGS: 3 14:45:32 -292.011065 0.264252 BFGS: 4 14:45:32 -292.037565 0.236744 BFGS: 5 14:45:32 -292.047470 0.225213 BFGS: 6 14:45:32 -292.066260 0.202292 BFGS: 7 14:45:32 -292.087041 0.175676 BFGS: 8 14:45:32 -292.108282 0.166772 BFGS: 9 14:45:32 -292.128954 0.154426 BFGS: 10 14:45:32 -292.147187 0.132860 BFGS: 11 14:45:32 -292.161821 0.116128 BFGS: 12 14:45:32 -292.173424 0.100052 BFGS: 13 14:45:32 -292.182212 0.092608 BFGS: 14 14:45:32 -292.193236 0.084631 BFGS: 15 14:45:33 -292.198955 0.077695 BFGS: 16 14:45:33 -292.201792 0.044012 BFGS: 17 14:45:33 -292.202811 0.024864 BFGS: 18 14:45:33 -292.203163 0.017647 BFGS: 19 14:45:33 -292.203289 0.009513 BFGS: 20 14:45:33 -292.203372 0.008048 BFGS: 21 14:45:33 -292.203432 0.007479 BFGS: 22 14:45:33 -292.203459 0.006548 BFGS: 23 14:45:33 -292.203467 0.006313 BFGS: 24 14:45:33 -292.203470 0.006226 BFGS: 25 14:45:33 -292.203472 0.006197 BFGS: 26 14:45:33 -292.203475 0.006178 BFGS: 27 14:45:33 -292.203480 0.006107 BFGS: 28 14:45:33 -292.203489 0.005862 BFGS: 29 14:45:33 -292.203510 0.005925 BFGS: 30 14:45:33 -292.203548 0.007148 BFGS: 31 14:45:33 -292.203595 0.005989 BFGS: 32 14:45:33 -292.203625 0.003081 BFGS: 33 14:45:33 -292.203633 0.001223 BFGS: 34 14:45:33 -292.203634 0.001238 BFGS: 35 14:45:33 -292.203635 0.000848 BFGS: 36 14:45:33 -292.203635 0.000351 BFGS: 37 14:45:33 -292.203635 0.000269 BFGS: 38 14:45:33 -292.203635 0.000175 BFGS: 39 14:45:33 -292.203635 0.000107 BFGS: 40 14:45:33 -292.203635 0.000041 BFGS: 41 14:45:33 -292.203635 0.000015 BFGS: 42 14:45:33 -292.203635 0.000005 BFGS: 43 14:45:33 -292.203635 0.000002 BFGS: 44 14:45:33 -292.203635 0.000000 BFGS: 45 14:45:33 -292.203635 0.000000 BFGS: 46 14:45:33 -292.203635 0.000000 BFGS: 47 14:45:33 -292.203635 0.000000 BFGS: 48 14:45:34 -292.203635 0.000000 Minimization converged after 48 steps. Maximum force component: 5.9712132790407085e-09 eV/Angstrom Maximum stress component: 2.075625122330037e-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 = [[6.49093669e-36 0.00000000e+00 3.18012614e-01] [0.00000000e+00 0.00000000e+00 8.18012614e-01] [4.44183191e-35 4.66607733e-35 6.81987386e-01] [5.59391662e-35 2.50316606e-35 1.81987386e-01] [3.33333333e-01 6.66666667e-01 3.19437470e-01] [6.66666667e-01 3.33333333e-01 8.19437470e-01] [6.66666667e-01 3.33333333e-01 6.80562530e-01] [3.33333333e-01 6.66666667e-01 1.80562530e-01] [5.33789657e-01 6.75793133e-02 2.50000000e-01] [9.32420687e-01 4.66210343e-01 2.50000000e-01] [5.33789657e-01 4.66210343e-01 2.50000000e-01] [4.66210343e-01 9.32420687e-01 7.50000000e-01] [6.75793133e-02 5.33789657e-01 7.50000000e-01] [4.66210343e-01 5.33789657e-01 7.50000000e-01] [7.97730725e-01 5.95461450e-01 2.50000000e-01] [4.04538550e-01 2.02269275e-01 2.50000000e-01] [7.97730725e-01 2.02269275e-01 2.50000000e-01] [2.02269275e-01 4.04538550e-01 7.50000000e-01] [5.95461450e-01 7.97730725e-01 7.50000000e-01] [2.02269275e-01 7.97730725e-01 7.50000000e-01] [5.42478616e-01 8.49572329e-02 6.35315658e-01] [9.15042767e-01 4.57521384e-01 6.35315658e-01] [5.42478616e-01 4.57521384e-01 6.35315658e-01] [4.57521384e-01 9.15042767e-01 1.35315658e-01] [8.49572329e-02 5.42478616e-01 1.35315658e-01] [4.57521384e-01 5.42478616e-01 1.35315658e-01] [8.49572329e-02 5.42478616e-01 3.64684342e-01] [4.57521384e-01 9.15042767e-01 3.64684342e-01] [4.57521384e-01 5.42478616e-01 3.64684342e-01] [9.15042767e-01 4.57521384e-01 8.64684342e-01] [5.42478616e-01 8.49572329e-02 8.64684342e-01] [5.42478616e-01 4.57521384e-01 8.64684342e-01] [8.76687960e-01 7.53375921e-01 1.39197507e-01] [2.46624079e-01 1.23312040e-01 1.39197507e-01] [8.76687960e-01 1.23312040e-01 1.39197507e-01] [1.23312040e-01 2.46624079e-01 6.39197507e-01] [7.53375921e-01 8.76687960e-01 6.39197507e-01] [1.23312040e-01 8.76687960e-01 6.39197507e-01] [7.53375921e-01 8.76687960e-01 8.60802493e-01] [1.23312040e-01 2.46624079e-01 8.60802493e-01] [1.23312040e-01 8.76687960e-01 8.60802493e-01] [2.46624079e-01 1.23312040e-01 3.60802493e-01] [8.76687960e-01 7.53375921e-01 3.60802493e-01] [8.76687960e-01 1.23312040e-01 3.60802493e-01] [2.79657572e-01 9.50234212e-01 6.48610256e-02] [4.97657881e-02 3.29423360e-01 6.48610256e-02] [6.70576640e-01 7.20342428e-01 6.48610256e-02] [7.20342428e-01 4.97657881e-02 5.64861026e-01] [9.50234212e-01 6.70576640e-01 5.64861026e-01] [3.29423360e-01 2.79657572e-01 5.64861026e-01] [9.50234212e-01 2.79657572e-01 9.35138974e-01] [3.29423360e-01 4.97657881e-02 9.35138974e-01] [7.20342428e-01 6.70576640e-01 9.35138974e-01] [4.97657881e-02 7.20342428e-01 4.35138974e-01] [6.70576640e-01 9.50234212e-01 4.35138974e-01] [2.79657572e-01 3.29423360e-01 4.35138974e-01] [7.20342428e-01 4.97657881e-02 9.35138974e-01] [9.50234212e-01 6.70576640e-01 9.35138974e-01] [3.29423360e-01 2.79657572e-01 9.35138974e-01] [2.79657572e-01 9.50234212e-01 4.35138974e-01] [4.97657881e-02 3.29423360e-01 4.35138974e-01] [6.70576640e-01 7.20342428e-01 4.35138974e-01] [4.97657881e-02 7.20342428e-01 6.48610256e-02] [6.70576640e-01 9.50234212e-01 6.48610256e-02] [2.79657572e-01 3.29423360e-01 6.48610256e-02] [9.50234212e-01 2.79657572e-01 5.64861026e-01] [3.29423360e-01 4.97657881e-02 5.64861026e-01] [7.20342428e-01 6.70576640e-01 5.64861026e-01]] cellpar = Cell([[10.334100446887703, 3.502060562469148e-18, 2.158384033845256e-38], [-5.167050223443852, 8.949593512264869, 1.435624584709531e-38], [-1.6531377535379454e-36, -7.286330708609236e-36, 16.92485821624309]]) forces = [[ 1.48607226e-30 -8.08956550e-31 2.04503013e-09] [-1.29500583e-30 1.06635182e-30 2.04503013e-09] [-1.48607226e-30 8.08956550e-31 -2.04503013e-09] [ 1.97435315e-30 -4.78019780e-31 -2.04503013e-09] [ 3.39673660e-31 2.57078567e-45 -5.97121328e-09] [ 6.02094719e-46 5.88332037e-31 -5.97121328e-09] [-3.39673660e-31 -2.94166018e-31 5.97121328e-09] [ 3.39673660e-31 -2.94166018e-31 5.97121328e-09] [ 1.35880574e-25 -1.61064985e-09 -4.52589158e-48] [ 1.39486369e-09 8.05324926e-10 5.17626324e-48] [-1.39486369e-09 8.05324926e-10 -6.50371661e-49] [-3.24829978e-26 1.61064985e-09 4.52589158e-48] [-1.39486369e-09 -8.05324926e-10 -5.17626324e-48] [ 1.39486369e-09 -8.05324926e-10 6.50371661e-49] [-2.61618171e-25 9.52210214e-10 6.95383280e-32] [-8.24638235e-10 -4.76105107e-10 3.47691640e-32] [ 8.24638235e-10 -4.76105107e-10 -2.08614984e-31] [ 2.61618171e-25 -9.52210214e-10 -2.67569030e-48] [ 8.24638235e-10 4.76105107e-10 3.06018761e-48] [-8.24638235e-10 4.76105107e-10 -3.84497312e-49] [ 4.40429156e-26 -1.60487875e-09 -2.16798474e-10] [ 1.38986577e-09 8.02439376e-10 -2.16798474e-10] [-1.38986577e-09 8.02439376e-10 -2.16798474e-10] [-1.47440492e-25 1.60487875e-09 -2.16798474e-10] [-1.38986577e-09 -8.02439376e-10 -2.16798474e-10] [ 1.38986577e-09 -8.02439376e-10 -2.16798474e-10] [-1.38986577e-09 -8.02439376e-10 2.16798474e-10] [-1.47440492e-25 1.60487875e-09 2.16798474e-10] [ 1.38986577e-09 -8.02439376e-10 2.16798474e-10] [ 1.38986577e-09 8.02439376e-10 2.16798474e-10] [ 1.38753744e-26 -1.60487875e-09 2.16798474e-10] [-1.38986577e-09 8.02439376e-10 2.16798474e-10] [ 6.15874175e-27 3.59634644e-10 1.00531689e-09] [-3.11452738e-10 -1.79817322e-10 1.00531689e-09] [ 3.11452738e-10 -1.79817322e-10 1.00531689e-09] [-6.15874175e-27 -3.59634644e-10 1.00531689e-09] [ 3.11452738e-10 1.79817322e-10 1.00531689e-09] [-3.11452738e-10 1.79817322e-10 1.00531689e-09] [ 3.11452738e-10 1.79817322e-10 -1.00531689e-09] [-6.53994153e-26 -3.59634644e-10 -1.00531689e-09] [-3.11452738e-10 1.79817322e-10 -1.00531689e-09] [-3.11452738e-10 -1.79817322e-10 -1.00531689e-09] [ 6.15874175e-27 3.59634644e-10 -1.00531689e-09] [ 3.11452738e-10 -1.79817322e-10 -1.00531689e-09] [ 4.96898189e-10 6.63244581e-11 -2.87234781e-10] [-3.05887760e-10 3.97164225e-10 -2.87234781e-10] [-1.91010429e-10 -4.63488684e-10 -2.87234781e-10] [-4.96898189e-10 -6.63244581e-11 -2.87234781e-10] [ 3.05887760e-10 -3.97164225e-10 -2.87234781e-10] [ 1.91010429e-10 4.63488684e-10 -2.87234781e-10] [-1.91010429e-10 4.63488684e-10 2.87234781e-10] [ 4.96898189e-10 -6.63244581e-11 2.87234781e-10] [-3.05887760e-10 -3.97164225e-10 2.87234781e-10] [ 1.91010429e-10 -4.63488684e-10 2.87234781e-10] [-4.96898189e-10 6.63244581e-11 2.87234781e-10] [ 3.05887760e-10 3.97164225e-10 2.87234781e-10] [-4.96898189e-10 -6.63244581e-11 2.87234781e-10] [ 3.05887760e-10 -3.97164225e-10 2.87234781e-10] [ 1.91010429e-10 4.63488684e-10 2.87234781e-10] [ 4.96898189e-10 6.63244581e-11 2.87234781e-10] [-3.05887760e-10 3.97164225e-10 2.87234781e-10] [-1.91010429e-10 -4.63488684e-10 2.87234781e-10] [ 1.91010429e-10 -4.63488684e-10 -2.87234781e-10] [-4.96898189e-10 6.63244581e-11 -2.87234781e-10] [ 3.05887760e-10 3.97164225e-10 -2.87234781e-10] [-1.91010429e-10 4.63488684e-10 -2.87234781e-10] [ 4.96898189e-10 -6.63244581e-11 -2.87234781e-10] [-3.05887760e-10 -3.97164225e-10 -2.87234781e-10]] stress = [-2.07562512e-11 -2.07562512e-11 1.24749478e-11 3.25500831e-34 -1.87927992e-34 3.55988574e-27] energy per atom = -4.297112282639095 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0