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 15:38:58 -291.935985 0.2947 BFGS: 1 15:38:59 -291.961132 0.2898 BFGS: 2 15:38:59 -292.003446 0.2700 BFGS: 3 15:38:59 -292.011065 0.2643 BFGS: 4 15:38:59 -292.037565 0.2367 BFGS: 5 15:38:59 -292.047470 0.2252 BFGS: 6 15:38:59 -292.066260 0.2023 BFGS: 7 15:38:59 -292.087041 0.1757 BFGS: 8 15:39:00 -292.108282 0.1668 BFGS: 9 15:39:00 -292.128954 0.1544 BFGS: 10 15:39:00 -292.147187 0.1329 BFGS: 11 15:39:00 -292.161821 0.1161 BFGS: 12 15:39:00 -292.173424 0.1001 BFGS: 13 15:39:00 -292.182212 0.0926 BFGS: 14 15:39:00 -292.193236 0.0846 BFGS: 15 15:39:00 -292.198955 0.0777 BFGS: 16 15:39:00 -292.201792 0.0440 BFGS: 17 15:39:00 -292.202811 0.0249 BFGS: 18 15:39:00 -292.203163 0.0176 BFGS: 19 15:39:00 -292.203289 0.0095 BFGS: 20 15:39:00 -292.203372 0.0080 BFGS: 21 15:39:00 -292.203432 0.0075 BFGS: 22 15:39:00 -292.203459 0.0065 BFGS: 23 15:39:00 -292.203467 0.0063 BFGS: 24 15:39:01 -292.203470 0.0062 BFGS: 25 15:39:01 -292.203472 0.0062 BFGS: 26 15:39:01 -292.203475 0.0062 BFGS: 27 15:39:01 -292.203480 0.0061 BFGS: 28 15:39:01 -292.203489 0.0059 BFGS: 29 15:39:01 -292.203510 0.0059 BFGS: 30 15:39:01 -292.203548 0.0071 BFGS: 31 15:39:01 -292.203595 0.0060 BFGS: 32 15:39:01 -292.203625 0.0031 BFGS: 33 15:39:01 -292.203633 0.0012 BFGS: 34 15:39:01 -292.203634 0.0012 BFGS: 35 15:39:01 -292.203635 0.0008 BFGS: 36 15:39:01 -292.203635 0.0004 BFGS: 37 15:39:01 -292.203635 0.0003 BFGS: 38 15:39:01 -292.203635 0.0002 BFGS: 39 15:39:01 -292.203635 0.0001 BFGS: 40 15:39:02 -292.203635 0.0000 BFGS: 41 15:39:02 -292.203635 0.0000 BFGS: 42 15:39:02 -292.203635 0.0000 BFGS: 43 15:39:02 -292.203635 0.0000 BFGS: 44 15:39:02 -292.203635 0.0000 BFGS: 45 15:39:02 -292.203635 0.0000 BFGS: 46 15:39:02 -292.203635 0.0000 BFGS: 47 15:39:02 -292.203635 0.0000 BFGS: 48 15:39:02 -292.203635 0.0000 Minimization converged after 48 steps. Maximum force component: 5.971235244976725e-09 eV/Angstrom Maximum stress component: 2.0755859708414058e-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 2.65364189e-35 3.18012614e-01] [8.73315486e-36 0.00000000e+00 8.18012614e-01] [1.89031825e-35 0.00000000e+00 6.81987386e-01] [0.00000000e+00 0.00000000e+00 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([[10.334100446887705, 1.950681598056348e-18, -2.3280154674384983e-39], [-5.1670502234438525, 8.949593512264874, 4.833305872227816e-37], [1.3244237777985976e-36, 3.3806144032376327e-36, 16.92485821624309]]) forces = [[ 1.35869464e-30 -2.94166018e-31 2.04503413e-09] [-1.35869464e-30 1.17666407e-30 2.04503413e-09] [-1.18885781e-30 -2.94166018e-31 -2.04503413e-09] [ 1.01902098e-30 -5.88332037e-31 -2.04503413e-09] [-1.69836830e-31 2.94166018e-31 -5.97123524e-09] [-1.69836830e-31 2.94166018e-31 -5.97123524e-09] [-2.54755245e-31 1.19266169e-45 5.97123524e-09] [-3.39673660e-31 1.19264566e-45 5.97123524e-09] [-1.33155549e-25 -1.61067347e-09 2.08614984e-31] [ 1.39488414e-09 8.05336735e-10 1.39076656e-31] [-1.39488414e-09 8.05336735e-10 -1.39076656e-31] [ 2.97579724e-26 1.61067347e-09 8.67763342e-47] [-1.39488414e-09 -8.05336735e-10 2.78153312e-31] [ 1.39488414e-09 -8.05336735e-10 -2.78153312e-31] [-3.26274722e-26 9.52205919e-10 5.13008630e-47] [-8.24634516e-10 -4.76102960e-10 1.52115092e-32] [ 8.24634516e-10 -4.76102960e-10 -2.58362011e-47] [-1.74167681e-25 -9.52205919e-10 -5.13008630e-47] [ 8.24634516e-10 4.76102960e-10 2.54646619e-47] [-8.24634516e-10 4.76102960e-10 2.58362011e-47] [-2.38701308e-27 -1.60488664e-09 -2.16792462e-10] [ 1.38987260e-09 8.02443322e-10 -2.16792462e-10] [-1.38987260e-09 8.02443322e-10 -2.16792462e-10] [-1.31178105e-25 1.60488664e-09 -2.16792462e-10] [-1.38987260e-09 -8.02443322e-10 -2.16792462e-10] [ 1.38987260e-09 -8.02443322e-10 -2.16792462e-10] [-1.38987260e-09 -8.02443322e-10 2.16792462e-10] [ 2.38701308e-27 1.60488664e-09 2.16792462e-10] [ 1.38987260e-09 -8.02443322e-10 2.16792462e-10] [ 1.38987260e-09 8.02443322e-10 2.16792462e-10] [ 2.64743222e-25 -1.60488664e-09 2.16792462e-10] [-1.38987260e-09 8.02443322e-10 2.16792462e-10] [-6.55356351e-26 3.59654295e-10 1.00531164e-09] [-3.11469756e-10 -1.79827148e-10 1.00531164e-09] [ 3.11469756e-10 -1.79827148e-10 1.00531164e-09] [ 6.55356351e-26 -3.59654295e-10 1.00531164e-09] [ 3.11469756e-10 1.79827148e-10 1.00531164e-09] [-3.11469756e-10 1.79827148e-10 1.00531164e-09] [ 3.11469756e-10 1.79827148e-10 -1.00531164e-09] [-1.20125474e-26 -3.59654295e-10 -1.00531164e-09] [-3.11469756e-10 1.79827148e-10 -1.00531164e-09] [-3.11469756e-10 -1.79827148e-10 -1.00531164e-09] [ 1.20125474e-26 3.59654295e-10 -1.00531164e-09] [ 3.11469756e-10 -1.79827148e-10 -1.00531164e-09] [ 4.96896186e-10 6.63322636e-11 -2.87213887e-10] [-3.05893519e-10 3.97158589e-10 -2.87213887e-10] [-1.91002668e-10 -4.63490852e-10 -2.87213887e-10] [-4.96896186e-10 -6.63322636e-11 -2.87213887e-10] [ 3.05893519e-10 -3.97158589e-10 -2.87213887e-10] [ 1.91002668e-10 4.63490852e-10 -2.87213887e-10] [-1.91002668e-10 4.63490852e-10 2.87213887e-10] [ 4.96896186e-10 -6.63322636e-11 2.87213887e-10] [-3.05893519e-10 -3.97158589e-10 2.87213887e-10] [ 1.91002668e-10 -4.63490852e-10 2.87213887e-10] [-4.96896186e-10 6.63322636e-11 2.87213887e-10] [ 3.05893519e-10 3.97158589e-10 2.87213887e-10] [-4.96896186e-10 -6.63322636e-11 2.87213887e-10] [ 3.05893519e-10 -3.97158589e-10 2.87213887e-10] [ 1.91002668e-10 4.63490852e-10 2.87213887e-10] [ 4.96896186e-10 6.63322636e-11 2.87213887e-10] [-3.05893519e-10 3.97158589e-10 2.87213887e-10] [-1.91002668e-10 -4.63490852e-10 2.87213887e-10] [ 1.91002668e-10 -4.63490852e-10 -2.87213887e-10] [-4.96896186e-10 6.63322636e-11 -2.87213887e-10] [ 3.05893519e-10 3.97158589e-10 -2.87213887e-10] [-1.91002668e-10 4.63490852e-10 -2.87213887e-10] [ 4.96896186e-10 -6.63322636e-11 -2.87213887e-10] [-3.05893519e-10 -3.97158589e-10 -2.87213887e-10]] stress = [-2.07558597e-11 -2.07558597e-11 1.24749954e-11 4.34001108e-34 -3.75855985e-34 -1.41434273e-27] energy per atom = -4.297112282639094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0