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_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== 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 15:38:09 -311.701782 0.3146 BFGS: 1 15:38:09 -311.730183 0.3090 BFGS: 2 15:38:09 -311.774375 0.2881 BFGS: 3 15:38:09 -311.782996 0.2814 BFGS: 4 15:38:09 -311.810980 0.2520 BFGS: 5 15:38:10 -311.822294 0.2387 BFGS: 6 15:38:10 -311.843681 0.2123 BFGS: 7 15:38:10 -311.865982 0.1839 BFGS: 8 15:38:10 -311.888776 0.1759 BFGS: 9 15:38:10 -311.910770 0.1601 BFGS: 10 15:38:10 -311.930058 0.1391 BFGS: 11 15:38:10 -311.945513 0.1219 BFGS: 12 15:38:10 -311.957754 0.1041 BFGS: 13 15:38:10 -311.966970 0.0938 BFGS: 14 15:38:10 -311.978089 0.0857 BFGS: 15 15:38:10 -311.983737 0.0728 BFGS: 16 15:38:10 -311.986100 0.0387 BFGS: 17 15:38:10 -311.986849 0.0231 BFGS: 18 15:38:10 -311.987119 0.0162 BFGS: 19 15:38:10 -311.987232 0.0082 BFGS: 20 15:38:10 -311.987306 0.0073 BFGS: 21 15:38:10 -311.987353 0.0073 BFGS: 22 15:38:10 -311.987372 0.0070 BFGS: 23 15:38:11 -311.987377 0.0067 BFGS: 24 15:38:11 -311.987379 0.0066 BFGS: 25 15:38:11 -311.987382 0.0065 BFGS: 26 15:38:11 -311.987387 0.0064 BFGS: 27 15:38:11 -311.987395 0.0063 BFGS: 28 15:38:11 -311.987413 0.0058 BFGS: 29 15:38:11 -311.987446 0.0078 BFGS: 30 15:38:11 -311.987495 0.0080 BFGS: 31 15:38:11 -311.987536 0.0049 BFGS: 32 15:38:11 -311.987551 0.0014 BFGS: 33 15:38:11 -311.987553 0.0011 BFGS: 34 15:38:11 -311.987554 0.0009 BFGS: 35 15:38:11 -311.987554 0.0005 BFGS: 36 15:38:11 -311.987554 0.0003 BFGS: 37 15:38:11 -311.987554 0.0002 BFGS: 38 15:38:11 -311.987554 0.0001 BFGS: 39 15:38:11 -311.987554 0.0000 BFGS: 40 15:38:11 -311.987554 0.0000 BFGS: 41 15:38:11 -311.987554 0.0000 BFGS: 42 15:38:11 -311.987554 0.0000 BFGS: 43 15:38:11 -311.987554 0.0000 BFGS: 44 15:38:11 -311.987554 0.0000 BFGS: 45 15:38:11 -311.987554 0.0000 BFGS: 46 15:38:11 -311.987554 0.0000 Minimization converged after 46 steps. Maximum force component: 6.9057369675093486e-09 eV/Angstrom Maximum stress component: 6.490961474304286e-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 7.64833309e-35 3.18012614e-01] [4.52490077e-35 0.00000000e+00 8.18012614e-01] [3.56590913e-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([[10.334100446414963, 7.783683642952311e-18, 1.584012018742467e-38], [-5.1670502232074815, 8.94959351185547, 4.783563343242669e-38], [6.356772320296164e-37, 1.7772981283706572e-36, 16.92485821698992]]) forces = [[-6.79347319e-31 2.94166018e-31 -5.06205249e-09] [ 8.49184149e-32 1.47083009e-31 -5.06205249e-09] [ 8.49184149e-32 -1.47083009e-31 5.06205249e-09] [-5.94428904e-31 2.94166018e-31 5.06205249e-09] [-1.01902098e-30 5.88332037e-31 -6.90573697e-09] [ 1.01902098e-30 -7.24411566e-46 -6.90573697e-09] [-3.39673660e-31 5.88332037e-31 6.90573697e-09] [-1.01902098e-30 5.88332037e-31 6.90573697e-09] [-1.75651115e-25 -4.30001784e-09 -2.78153312e-31] [ 3.72392469e-09 2.15000892e-09 5.56306624e-31] [-3.72392469e-09 2.15000892e-09 7.68645401e-48] [ 1.75651115e-25 4.30001784e-09 5.56306624e-31] [-3.72392469e-09 -2.15000892e-09 -1.91025255e-47] [ 3.72392469e-09 -2.15000892e-09 -7.68645401e-48] [ 2.60160577e-26 -1.18824482e-10 1.60807383e-31] [ 1.02905020e-10 5.94122408e-11 -1.04307492e-31] [-1.02905020e-10 5.94122408e-11 -4.34614550e-33] [-2.60160577e-26 1.18824482e-10 7.40272882e-49] [-1.02905020e-10 -5.94122408e-11 1.39076656e-31] [ 1.02905020e-10 -5.94122408e-11 -2.12403517e-49] [-3.69767495e-25 -3.21555087e-09 1.57556481e-09] [ 2.78474874e-09 1.60777543e-09 1.57556481e-09] [-2.78474874e-09 1.60777543e-09 1.57556481e-09] [ 1.02637260e-25 3.21555087e-09 1.57556481e-09] [-2.78474874e-09 -1.60777543e-09 1.57556481e-09] [ 2.78474874e-09 -1.60777543e-09 1.57556481e-09] [-2.78474874e-09 -1.60777543e-09 -1.57556481e-09] [-4.38228109e-26 3.21555087e-09 -1.57556481e-09] [ 2.78474874e-09 -1.60777543e-09 -1.57556481e-09] [ 2.78474874e-09 1.60777543e-09 -1.57556481e-09] [-3.69767495e-25 -3.21555087e-09 -1.57556481e-09] [-2.78474874e-09 1.60777543e-09 -1.57556481e-09] [-7.48467602e-28 5.33602527e-11 -3.15036571e-09] [-4.62113344e-11 -2.66801264e-11 -3.15036571e-09] [ 4.62113344e-11 -2.66801264e-11 -3.15036571e-09] [ 7.48467602e-28 -5.33602527e-11 -3.15036571e-09] [ 4.62113344e-11 2.66801264e-11 -3.15036571e-09] [-4.62113344e-11 2.66801264e-11 -3.15036571e-09] [ 4.62113344e-11 2.66801264e-11 3.15036571e-09] [ 2.63393893e-27 -5.33602527e-11 3.15036571e-09] [-4.62113344e-11 2.66801264e-11 3.15036571e-09] [-4.62113344e-11 -2.66801264e-11 3.15036571e-09] [-7.48467602e-28 5.33602527e-11 3.15036571e-09] [ 4.62113344e-11 -2.66801264e-11 3.15036571e-09] [-1.34689177e-10 -8.17873197e-10 2.14217492e-09] [ 7.75643554e-10 2.92292350e-10 2.14217492e-09] [-6.40954377e-10 5.25580848e-10 2.14217492e-09] [ 1.34689177e-10 8.17873197e-10 2.14217492e-09] [-7.75643554e-10 -2.92292350e-10 2.14217492e-09] [ 6.40954377e-10 -5.25580848e-10 2.14217492e-09] [-6.40954377e-10 -5.25580848e-10 -2.14217492e-09] [-1.34689177e-10 8.17873197e-10 -2.14217492e-09] [ 7.75643554e-10 -2.92292350e-10 -2.14217492e-09] [ 6.40954377e-10 5.25580848e-10 -2.14217492e-09] [ 1.34689177e-10 -8.17873197e-10 -2.14217492e-09] [-7.75643554e-10 2.92292350e-10 -2.14217492e-09] [ 1.34689177e-10 8.17873197e-10 -2.14217492e-09] [-7.75643554e-10 -2.92292350e-10 -2.14217492e-09] [ 6.40954377e-10 -5.25580848e-10 -2.14217492e-09] [-1.34689177e-10 -8.17873197e-10 -2.14217492e-09] [ 7.75643554e-10 2.92292350e-10 -2.14217492e-09] [-6.40954377e-10 5.25580848e-10 -2.14217492e-09] [ 6.40954377e-10 5.25580848e-10 2.14217492e-09] [ 1.34689177e-10 -8.17873197e-10 2.14217492e-09] [-7.75643554e-10 2.92292350e-10 2.14217492e-09] [-6.40954377e-10 -5.25580848e-10 2.14217492e-09] [-1.34689177e-10 8.17873197e-10 2.14217492e-09] [ 7.75643554e-10 -2.92292350e-10 2.14217492e-09]] stress = [-6.49096147e-11 -6.49096147e-11 2.25966601e-11 6.34896410e-49 3.10779973e-49 -4.41892687e-27] energy per atom = -4.58805227115096 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0