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 15:45:26 -311.701782 0.314613 BFGS: 1 15:45:27 -311.730183 0.309027 BFGS: 2 15:45:28 -311.774375 0.288067 BFGS: 3 15:45:28 -311.782996 0.281400 BFGS: 4 15:45:29 -311.810980 0.252026 BFGS: 5 15:45:30 -311.822294 0.238728 BFGS: 6 15:45:30 -311.843681 0.212309 BFGS: 7 15:45:31 -311.865982 0.183913 BFGS: 8 15:45:32 -311.888776 0.175859 BFGS: 9 15:45:33 -311.910770 0.160106 BFGS: 10 15:45:34 -311.930058 0.139132 BFGS: 11 15:45:35 -311.945513 0.121865 BFGS: 12 15:45:36 -311.957754 0.104147 BFGS: 13 15:45:37 -311.966970 0.093786 BFGS: 14 15:45:37 -311.978089 0.085697 BFGS: 15 15:45:38 -311.983737 0.072752 BFGS: 16 15:45:39 -311.986100 0.038693 BFGS: 17 15:45:39 -311.986849 0.023093 BFGS: 18 15:45:40 -311.987119 0.016162 BFGS: 19 15:45:40 -311.987232 0.008240 BFGS: 20 15:45:41 -311.987306 0.007253 BFGS: 21 15:45:41 -311.987353 0.007327 BFGS: 22 15:45:41 -311.987372 0.006975 BFGS: 23 15:45:42 -311.987377 0.006715 BFGS: 24 15:45:42 -311.987379 0.006602 BFGS: 25 15:45:42 -311.987382 0.006529 BFGS: 26 15:45:42 -311.987387 0.006450 BFGS: 27 15:45:43 -311.987395 0.006267 BFGS: 28 15:45:43 -311.987413 0.005776 BFGS: 29 15:45:43 -311.987446 0.007762 BFGS: 30 15:45:43 -311.987495 0.007954 BFGS: 31 15:45:44 -311.987536 0.004872 BFGS: 32 15:45:44 -311.987551 0.001425 BFGS: 33 15:45:44 -311.987553 0.001121 BFGS: 34 15:45:44 -311.987554 0.000919 BFGS: 35 15:45:44 -311.987554 0.000460 BFGS: 36 15:45:45 -311.987554 0.000292 BFGS: 37 15:45:45 -311.987554 0.000168 BFGS: 38 15:45:45 -311.987554 0.000116 BFGS: 39 15:45:46 -311.987554 0.000043 BFGS: 40 15:45:46 -311.987554 0.000012 BFGS: 41 15:45:46 -311.987554 0.000004 BFGS: 42 15:45:46 -311.987554 0.000001 BFGS: 43 15:45:47 -311.987554 0.000000 BFGS: 44 15:45:47 -311.987554 0.000000 BFGS: 45 15:45:48 -311.987554 0.000000 BFGS: 46 15:45:48 -311.987554 0.000000 Minimization converged after 46 steps. Maximum force component: 6.905698075876376e-09 eV/Angstrom Maximum stress component: 6.490988382086894e-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 1.80212506e-35 3.18012614e-01] [5.37343340e-35 0.00000000e+00 8.18012614e-01] [1.62691314e-35 0.00000000e+00 6.81987386e-01] [0.00000000e+00 5.30227844e-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([[10.334100446414968, 7.320180999901928e-18, 6.158358738334085e-38], [-5.167050223207484, 8.949593511855463, 6.911681495623485e-38], [-6.907342647334615e-37, -1.2172219550445483e-36, 16.92485821698992]]) forces = [[-8.49184149e-32 -7.35415046e-31 -5.06206699e-09] [ 9.34102564e-31 -4.41249027e-31 -5.06206699e-09] [ 2.12296037e-31 8.08956550e-31 5.06206699e-09] [-1.01902098e-30 5.88332037e-31 5.06206699e-09] [ 8.49184149e-32 -1.47083009e-31 -6.90569808e-09] [-3.39673660e-31 4.96411547e-46 -6.90569808e-09] [-8.49184149e-32 1.47083009e-31 6.90569808e-09] [ 3.39673660e-31 -4.96411547e-46 6.90569808e-09] [-1.20086010e-25 -4.30000321e-09 -4.17229968e-31] [ 3.72391202e-09 2.15000161e-09 4.17229968e-31] [-3.72391202e-09 2.15000161e-09 5.56306624e-31] [ 1.20086010e-25 4.30000321e-09 4.80030001e-47] [-3.72391202e-09 -2.15000161e-09 -4.61932585e-47] [ 3.72391202e-09 -2.15000161e-09 -1.80974157e-48] [-1.86221437e-26 -1.18826194e-10 2.78153312e-31] [ 1.02906503e-10 5.94130971e-11 1.27650349e-48] [-1.02906503e-10 5.94130971e-11 5.00103587e-50] [ 1.86221437e-26 1.18826194e-10 1.32651385e-48] [-1.02906503e-10 -5.94130971e-11 -1.27650349e-48] [ 1.02906503e-10 -5.94130971e-11 -5.00103587e-50] [ 7.85049150e-25 -3.21554065e-09 1.57557298e-09] [ 2.78473989e-09 1.60777033e-09 1.57557298e-09] [-2.78473989e-09 1.60777033e-09 1.57557298e-09] [ 5.76391933e-25 3.21554065e-09 1.57557298e-09] [-2.78473989e-09 -1.60777033e-09 1.57557298e-09] [ 2.78473989e-09 -1.60777033e-09 1.57557298e-09] [-2.78473989e-09 -1.60777033e-09 -1.57557298e-09] [-5.78253997e-25 3.21554065e-09 -1.57557298e-09] [ 2.78473989e-09 -1.60777033e-09 -1.57557298e-09] [ 2.78473989e-09 1.60777033e-09 -1.57557298e-09] [-4.21314624e-26 -3.21554065e-09 -1.57557298e-09] [-2.78473989e-09 1.60777033e-09 -1.57557298e-09] [ 2.57819157e-28 5.33386840e-11 -3.15036428e-09] [-4.61926554e-11 -2.66693420e-11 -3.15036428e-09] [ 4.61926554e-11 -2.66693420e-11 -3.15036428e-09] [-2.57819157e-28 -5.33386840e-11 -3.15036428e-09] [ 4.61926554e-11 2.66693420e-11 -3.15036428e-09] [-4.61926554e-11 2.66693420e-11 -3.15036428e-09] [ 4.61926554e-11 2.66693420e-11 3.15036428e-09] [-2.57819157e-28 -5.33386840e-11 3.15036428e-09] [-4.61926554e-11 2.66693420e-11 3.15036428e-09] [-4.61926554e-11 -2.66693420e-11 3.15036428e-09] [ 2.57819157e-28 5.33386840e-11 3.15036428e-09] [ 4.61926554e-11 -2.66693420e-11 3.15036428e-09] [-1.34689180e-10 -8.17891988e-10 2.14217385e-09] [ 7.75659829e-10 2.92301742e-10 2.14217385e-09] [-6.40970649e-10 5.25590245e-10 2.14217385e-09] [ 1.34689180e-10 8.17891988e-10 2.14217385e-09] [-7.75659829e-10 -2.92301742e-10 2.14217385e-09] [ 6.40970649e-10 -5.25590245e-10 2.14217385e-09] [-6.40970649e-10 -5.25590245e-10 -2.14217385e-09] [-1.34689180e-10 8.17891988e-10 -2.14217385e-09] [ 7.75659829e-10 -2.92301742e-10 -2.14217385e-09] [ 6.40970649e-10 5.25590245e-10 -2.14217385e-09] [ 1.34689180e-10 -8.17891988e-10 -2.14217385e-09] [-7.75659829e-10 2.92301742e-10 -2.14217385e-09] [ 1.34689180e-10 8.17891988e-10 -2.14217385e-09] [-7.75659829e-10 -2.92301742e-10 -2.14217385e-09] [ 6.40970649e-10 -5.25590245e-10 -2.14217385e-09] [-1.34689180e-10 -8.17891988e-10 -2.14217385e-09] [ 7.75659829e-10 2.92301742e-10 -2.14217385e-09] [-6.40970649e-10 5.25590245e-10 -2.14217385e-09] [ 6.40970649e-10 5.25590245e-10 2.14217385e-09] [ 1.34689180e-10 -8.17891988e-10 2.14217385e-09] [-7.75659829e-10 2.92301742e-10 2.14217385e-09] [-6.40970649e-10 -5.25590245e-10 2.14217385e-09] [-1.34689180e-10 8.17891988e-10 2.14217385e-09] [ 7.75659829e-10 -2.92301742e-10 2.14217385e-09]] stress = [-6.49098838e-11 -6.49098838e-11 2.25963645e-11 2.84813227e-34 1.17454995e-34 1.45595000e-26] energy per atom = -4.588052271150961 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0