element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 15:04:35 -559.983084 1.457900 BFGS: 1 15:04:36 -561.434208 1.443821 BFGS: 2 15:04:36 -564.084170 1.397117 BFGS: 3 15:04:37 -566.136341 1.314576 BFGS: 4 15:04:37 -567.861664 1.187876 BFGS: 5 15:04:38 -569.371159 1.009065 BFGS: 6 15:04:38 -570.700802 0.870600 BFGS: 7 15:04:39 -571.861946 0.911916 BFGS: 8 15:04:39 -572.883836 0.852410 BFGS: 9 15:04:39 -573.896990 0.606339 BFGS: 10 15:04:40 -574.643273 0.331732 BFGS: 11 15:04:40 -575.070515 0.325352 BFGS: 12 15:04:40 -575.119088 0.310487 BFGS: 13 15:04:41 -575.204013 0.258598 BFGS: 14 15:04:41 -575.226698 0.231151 BFGS: 15 15:04:41 -575.233288 0.219683 BFGS: 16 15:04:42 -575.237673 0.213807 BFGS: 17 15:04:42 -575.253174 0.194594 BFGS: 18 15:04:43 -575.274230 0.171011 BFGS: 19 15:04:43 -575.296265 0.149409 BFGS: 20 15:04:44 -575.319013 0.128984 BFGS: 21 15:04:44 -575.341541 0.109377 BFGS: 22 15:04:45 -575.362835 0.090387 BFGS: 23 15:04:45 -575.381950 0.071885 BFGS: 24 15:04:45 -575.398083 0.055115 BFGS: 25 15:04:46 -575.410577 0.040388 BFGS: 26 15:04:46 -575.418894 0.024041 BFGS: 27 15:04:46 -575.422532 0.005834 BFGS: 28 15:04:47 -575.422654 0.001301 BFGS: 29 15:04:47 -575.422660 0.000701 BFGS: 30 15:04:48 -575.422663 0.000039 BFGS: 31 15:04:48 -575.422663 0.000004 BFGS: 32 15:04:48 -575.422663 0.000000 BFGS: 33 15:04:49 -575.422663 0.000000 BFGS: 34 15:04:49 -575.422663 0.000000 Minimization converged after 34 steps. Maximum force component: 3.941804920536457e-09 eV/Angstrom Maximum stress component: 3.21898007262574e-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', '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 = [[6.81933023e-34 0.00000000e+00 1.11077716e-32] [1.29727654e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.15883839e-32] [5.00000000e-01 5.15111459e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.05694847e-01 9.05694847e-01 9.05694847e-01] [9.43051532e-02 5.94305153e-01 4.05694847e-01] [5.94305153e-01 4.05694847e-01 9.43051532e-02] [4.05694847e-01 9.43051532e-02 5.94305153e-01] [6.55694847e-01 1.55694847e-01 8.44305153e-01] [3.44305153e-01 3.44305153e-01 3.44305153e-01] [1.55694847e-01 8.44305153e-01 6.55694847e-01] [8.44305153e-01 6.55694847e-01 1.55694847e-01] [1.55694847e-01 6.55694847e-01 8.44305153e-01] [6.55694847e-01 8.44305153e-01 1.55694847e-01] [8.44305153e-01 1.55694847e-01 6.55694847e-01] [5.94305153e-01 9.43051532e-02 4.05694847e-01] [9.43051532e-02 4.05694847e-01 5.94305153e-01] [4.05694847e-01 5.94305153e-01 9.43051532e-02] [9.05694847e-01 4.05694847e-01 4.05694847e-01] [9.43051532e-02 9.43051532e-02 9.05694847e-01] [5.94305153e-01 9.05694847e-01 5.94305153e-01] [6.55694847e-01 6.55694847e-01 3.44305153e-01] [3.44305153e-01 8.44305153e-01 8.44305153e-01] [1.55694847e-01 3.44305153e-01 1.55694847e-01] [1.55694847e-01 1.55694847e-01 3.44305153e-01] [6.55694847e-01 3.44305153e-01 6.55694847e-01] [5.94305153e-01 5.94305153e-01 9.05694847e-01] [9.43051532e-02 9.05694847e-01 9.43051532e-02] [4.05694847e-01 9.05694847e-01 4.05694847e-01] [9.05694847e-01 9.43051532e-02 9.43051532e-02] [8.44305153e-01 3.44305153e-01 8.44305153e-01] [3.44305153e-01 6.55694847e-01 6.55694847e-01] [3.44305153e-01 1.55694847e-01 1.55694847e-01] [9.05694847e-01 5.94305153e-01 5.94305153e-01] [4.05694847e-01 4.05694847e-01 9.05694847e-01] [8.44305153e-01 8.44305153e-01 3.44305153e-01] [4.41212996e-01 4.41212996e-01 2.55865398e-01] [5.58787004e-01 5.87870040e-02 7.55865398e-01] [5.87870040e-02 9.41212996e-01 7.44134602e-01] [9.41212996e-01 5.58787004e-01 2.44134602e-01] [2.55865398e-01 4.41212996e-01 4.41212996e-01] [7.55865398e-01 5.58787004e-01 5.87870040e-02] [7.44134602e-01 5.87870040e-02 9.41212996e-01] [2.44134602e-01 9.41212996e-01 5.58787004e-01] [4.41212996e-01 2.55865398e-01 4.41212996e-01] [5.87870040e-02 7.55865398e-01 5.58787004e-01] [9.41212996e-01 7.44134602e-01 5.87870040e-02] [5.58787004e-01 2.44134602e-01 9.41212996e-01] [1.91212996e-01 6.91212996e-01 4.94134602e-01] [8.08787004e-01 8.08787004e-01 9.94134602e-01] [6.91212996e-01 3.08787004e-01 5.86539778e-03] [3.08787004e-01 1.91212996e-01 5.05865398e-01] [1.91212996e-01 5.05865398e-01 3.08787004e-01] [3.08787004e-01 5.86539778e-03 6.91212996e-01] [8.08787004e-01 9.94134602e-01 8.08787004e-01] [6.91212996e-01 4.94134602e-01 1.91212996e-01] [5.86539778e-03 6.91212996e-01 3.08787004e-01] [5.05865398e-01 3.08787004e-01 1.91212996e-01] [4.94134602e-01 1.91212996e-01 6.91212996e-01] [9.94134602e-01 8.08787004e-01 8.08787004e-01] [6.91212996e-01 1.91212996e-01 4.94134602e-01] [1.91212996e-01 3.08787004e-01 5.05865398e-01] [3.08787004e-01 6.91212996e-01 5.86539778e-03] [4.94134602e-01 6.91212996e-01 1.91212996e-01] [5.05865398e-01 1.91212996e-01 3.08787004e-01] [5.86539778e-03 3.08787004e-01 6.91212996e-01] [1.91212996e-01 4.94134602e-01 6.91212996e-01] [3.08787004e-01 5.05865398e-01 1.91212996e-01] [6.91212996e-01 5.86539778e-03 3.08787004e-01] [5.87870040e-02 5.58787004e-01 7.55865398e-01] [5.58787004e-01 9.41212996e-01 2.44134602e-01] [9.41212996e-01 5.87870040e-02 7.44134602e-01] [5.87870040e-02 7.44134602e-01 9.41212996e-01] [9.41212996e-01 2.44134602e-01 5.58787004e-01] [5.58787004e-01 7.55865398e-01 5.87870040e-02] [2.44134602e-01 5.58787004e-01 9.41212996e-01] [7.44134602e-01 9.41212996e-01 5.87870040e-02] [7.55865398e-01 5.87870040e-02 5.58787004e-01] [4.41212996e-01 9.41212996e-01 7.55865398e-01] [5.58787004e-01 5.58787004e-01 2.55865398e-01] [5.87870040e-02 4.41212996e-01 2.44134602e-01] [2.55865398e-01 9.41212996e-01 9.41212996e-01] [7.44134602e-01 5.58787004e-01 4.41212996e-01] [2.44134602e-01 4.41212996e-01 5.87870040e-02] [4.41212996e-01 7.55865398e-01 9.41212996e-01] [5.87870040e-02 2.55865398e-01 5.87870040e-02] [5.58787004e-01 7.44134602e-01 4.41212996e-01] [1.91212996e-01 1.91212996e-01 9.94134602e-01] [8.08787004e-01 3.08787004e-01 4.94134602e-01] [6.91212996e-01 8.08787004e-01 5.05865398e-01] [1.91212996e-01 5.86539778e-03 8.08787004e-01] [8.08787004e-01 4.94134602e-01 3.08787004e-01] [6.91212996e-01 9.94134602e-01 6.91212996e-01] [5.86539778e-03 1.91212996e-01 8.08787004e-01] [5.05865398e-01 8.08787004e-01 6.91212996e-01] [9.94134602e-01 3.08787004e-01 3.08787004e-01] [6.91212996e-01 6.91212996e-01 9.94134602e-01] [1.91212996e-01 8.08787004e-01 5.86539778e-03] [5.05865398e-01 6.91212996e-01 8.08787004e-01] [5.86539778e-03 8.08787004e-01 1.91212996e-01] [1.91212996e-01 9.94134602e-01 1.91212996e-01] [6.91212996e-01 5.05865398e-01 8.08787004e-01] [5.87870040e-02 5.87870040e-02 2.55865398e-01] [5.58787004e-01 4.41212996e-01 7.44134602e-01] [5.87870040e-02 2.44134602e-01 4.41212996e-01] [5.58787004e-01 2.55865398e-01 5.58787004e-01] [2.44134602e-01 5.87870040e-02 4.41212996e-01] [7.44134602e-01 4.41212996e-01 5.58787004e-01] [9.41212996e-01 4.41212996e-01 7.55865398e-01] [4.41212996e-01 5.58787004e-01 7.44134602e-01] [7.55865398e-01 4.41212996e-01 9.41212996e-01] [2.55865398e-01 5.58787004e-01 5.58787004e-01] [9.41212996e-01 2.55865398e-01 9.41212996e-01] [4.41212996e-01 7.44134602e-01 5.58787004e-01] [3.08787004e-01 8.08787004e-01 4.94134602e-01] [8.08787004e-01 1.91212996e-01 5.86539778e-03] [8.08787004e-01 5.86539778e-03 1.91212996e-01] [3.08787004e-01 9.94134602e-01 3.08787004e-01] [9.94134602e-01 1.91212996e-01 1.91212996e-01] [4.94134602e-01 8.08787004e-01 3.08787004e-01] [8.08787004e-01 6.91212996e-01 5.05865398e-01] [9.94134602e-01 6.91212996e-01 6.91212996e-01] [8.08787004e-01 5.05865398e-01 6.91212996e-01] [4.41212996e-01 5.87870040e-02 2.44134602e-01] [4.41212996e-01 2.44134602e-01 5.87870040e-02] [2.55865398e-01 5.87870040e-02 5.87870040e-02] [9.41212996e-01 9.41212996e-01 2.55865398e-01] [7.55865398e-01 9.41212996e-01 4.41212996e-01] [9.41212996e-01 7.55865398e-01 4.41212996e-01] [3.08787004e-01 3.08787004e-01 9.94134602e-01] [3.08787004e-01 4.94134602e-01 8.08787004e-01] [4.94134602e-01 3.08787004e-01 8.08787004e-01]] cellpar = Cell([[14.824582316977727, 1.1765860381582438e-32, 5.3274624054446395e-34], [9.326753733832705e-33, 14.824582316977727, -1.0415579983846602e-18], [-2.3043313914251392e-34, -1.0415579983846532e-18, 14.824582316977727]]) forces = [[ 6.09090283e-32 4.41590455e-31 -3.12158770e-31] [ 6.39544797e-31 -8.29885510e-31 -1.52272571e-32] [ 2.43636113e-31 1.21818057e-31 1.02022622e-30] [ 5.48181254e-31 2.96931513e-31 -8.60340024e-31] [-1.97954342e-31 3.04545141e-31 5.17726740e-31] [-6.09090283e-32 -6.09090283e-32 1.82727085e-31] [-4.26363198e-31 4.26363198e-31 -6.09090283e-32] [ 1.24428808e-64 1.82727085e-31 -6.09090283e-31] [-3.94180492e-09 -3.94180492e-09 -3.94180492e-09] [ 3.94180492e-09 3.94180492e-09 -3.94180492e-09] [ 3.94180492e-09 -3.94180492e-09 3.94180492e-09] [-3.94180492e-09 3.94180492e-09 3.94180492e-09] [-3.94180492e-09 -3.94180492e-09 3.94180492e-09] [ 3.94180492e-09 3.94180492e-09 3.94180492e-09] [-3.94180492e-09 3.94180492e-09 -3.94180492e-09] [ 3.94180492e-09 -3.94180492e-09 -3.94180492e-09] [-3.94180492e-09 -3.94180492e-09 3.94180492e-09] [-3.94180492e-09 3.94180492e-09 -3.94180492e-09] [ 3.94180492e-09 -3.94180492e-09 -3.94180492e-09] [ 3.94180492e-09 3.94180492e-09 -3.94180492e-09] [ 3.94180492e-09 -3.94180492e-09 3.94180492e-09] [-3.94180492e-09 3.94180492e-09 3.94180492e-09] [-3.94180492e-09 -3.94180492e-09 -3.94180492e-09] [ 3.94180492e-09 3.94180492e-09 -3.94180492e-09] [ 3.94180492e-09 -3.94180492e-09 3.94180492e-09] [-3.94180492e-09 -3.94180492e-09 3.94180492e-09] [ 3.94180492e-09 3.94180492e-09 3.94180492e-09] [-3.94180492e-09 3.94180492e-09 -3.94180492e-09] [-3.94180492e-09 -3.94180492e-09 3.94180492e-09] [-3.94180492e-09 3.94180492e-09 -3.94180492e-09] [ 3.94180492e-09 3.94180492e-09 -3.94180492e-09] [ 3.94180492e-09 -3.94180492e-09 3.94180492e-09] [-3.94180492e-09 -3.94180492e-09 -3.94180492e-09] [-3.94180492e-09 3.94180492e-09 3.94180492e-09] [ 3.94180492e-09 3.94180492e-09 3.94180492e-09] [ 3.94180492e-09 -3.94180492e-09 -3.94180492e-09] [ 3.94180492e-09 -3.94180492e-09 -3.94180492e-09] [-3.94180492e-09 3.94180492e-09 3.94180492e-09] [-3.94180492e-09 -3.94180492e-09 -3.94180492e-09] [ 3.94180492e-09 3.94180492e-09 3.94180492e-09] [ 7.08887267e-10 7.08887267e-10 -7.32014625e-10] [-7.08887267e-10 -7.08887267e-10 -7.32014625e-10] [-7.08887267e-10 7.08887267e-10 7.32014625e-10] [ 7.08887267e-10 -7.08887267e-10 7.32014625e-10] [-7.32014625e-10 7.08887267e-10 7.08887267e-10] [-7.32014625e-10 -7.08887267e-10 -7.08887267e-10] [ 7.32014625e-10 -7.08887267e-10 7.08887267e-10] [ 7.32014625e-10 7.08887267e-10 -7.08887267e-10] [ 7.08887267e-10 -7.32014625e-10 7.08887267e-10] [-7.08887267e-10 -7.32014625e-10 -7.08887267e-10] [ 7.08887267e-10 7.32014625e-10 -7.08887267e-10] [-7.08887267e-10 7.32014625e-10 7.08887267e-10] [ 7.08887267e-10 7.08887267e-10 7.32014625e-10] [-7.08887267e-10 -7.08887267e-10 7.32014625e-10] [ 7.08887267e-10 -7.08887267e-10 -7.32014625e-10] [-7.08887267e-10 7.08887267e-10 -7.32014625e-10] [ 7.08887267e-10 -7.32014625e-10 -7.08887267e-10] [-7.08887267e-10 -7.32014625e-10 7.08887267e-10] [-7.08887267e-10 7.32014625e-10 -7.08887267e-10] [ 7.08887267e-10 7.32014625e-10 7.08887267e-10] [-7.32014625e-10 7.08887267e-10 -7.08887267e-10] [-7.32014625e-10 -7.08887267e-10 7.08887267e-10] [ 7.32014625e-10 7.08887267e-10 7.08887267e-10] [ 7.32014625e-10 -7.08887267e-10 -7.08887267e-10] [ 7.08887267e-10 7.08887267e-10 7.32014625e-10] [ 7.08887267e-10 -7.08887267e-10 -7.32014625e-10] [-7.08887267e-10 7.08887267e-10 -7.32014625e-10] [ 7.32014625e-10 7.08887267e-10 7.08887267e-10] [-7.32014625e-10 7.08887267e-10 -7.08887267e-10] [-7.32014625e-10 -7.08887267e-10 7.08887267e-10] [ 7.08887267e-10 7.32014625e-10 7.08887267e-10] [-7.08887267e-10 -7.32014625e-10 7.08887267e-10] [ 7.08887267e-10 -7.32014625e-10 -7.08887267e-10] [-7.08887267e-10 -7.08887267e-10 -7.32014625e-10] [-7.08887267e-10 7.08887267e-10 7.32014625e-10] [ 7.08887267e-10 -7.08887267e-10 7.32014625e-10] [-7.08887267e-10 7.32014625e-10 7.08887267e-10] [ 7.08887267e-10 7.32014625e-10 -7.08887267e-10] [-7.08887267e-10 -7.32014625e-10 -7.08887267e-10] [ 7.32014625e-10 -7.08887267e-10 7.08887267e-10] [ 7.32014625e-10 7.08887267e-10 -7.08887267e-10] [-7.32014625e-10 -7.08887267e-10 -7.08887267e-10] [ 7.08887267e-10 7.08887267e-10 -7.32014625e-10] [-7.08887267e-10 -7.08887267e-10 -7.32014625e-10] [-7.08887267e-10 7.08887267e-10 7.32014625e-10] [-7.32014625e-10 7.08887267e-10 7.08887267e-10] [ 7.32014625e-10 -7.08887267e-10 7.08887267e-10] [ 7.32014625e-10 7.08887267e-10 -7.08887267e-10] [ 7.08887267e-10 -7.32014625e-10 7.08887267e-10] [-7.08887267e-10 -7.32014625e-10 -7.08887267e-10] [-7.08887267e-10 7.32014625e-10 7.08887267e-10] [ 7.08887267e-10 7.08887267e-10 7.32014625e-10] [-7.08887267e-10 -7.08887267e-10 7.32014625e-10] [ 7.08887267e-10 -7.08887267e-10 -7.32014625e-10] [ 7.08887267e-10 -7.32014625e-10 -7.08887267e-10] [-7.08887267e-10 7.32014625e-10 -7.08887267e-10] [ 7.08887267e-10 7.32014625e-10 7.08887267e-10] [-7.32014625e-10 7.08887267e-10 -7.08887267e-10] [-7.32014625e-10 -7.08887267e-10 7.08887267e-10] [ 7.32014625e-10 -7.08887267e-10 -7.08887267e-10] [ 7.08887267e-10 7.08887267e-10 7.32014625e-10] [ 7.08887267e-10 -7.08887267e-10 -7.32014625e-10] [-7.32014625e-10 7.08887267e-10 -7.08887267e-10] [-7.32014625e-10 -7.08887267e-10 7.08887267e-10] [ 7.08887267e-10 7.32014625e-10 7.08887267e-10] [ 7.08887267e-10 -7.32014625e-10 -7.08887267e-10] [-7.08887267e-10 -7.08887267e-10 -7.32014625e-10] [-7.08887267e-10 7.08887267e-10 7.32014625e-10] [-7.08887267e-10 7.32014625e-10 7.08887267e-10] [-7.08887267e-10 -7.32014625e-10 -7.08887267e-10] [ 7.32014625e-10 -7.08887267e-10 7.08887267e-10] [ 7.32014625e-10 7.08887267e-10 -7.08887267e-10] [ 7.08887267e-10 7.08887267e-10 -7.32014625e-10] [ 7.08887267e-10 -7.08887267e-10 7.32014625e-10] [-7.32014625e-10 7.08887267e-10 7.08887267e-10] [-7.32014625e-10 -7.08887267e-10 -7.08887267e-10] [ 7.08887267e-10 -7.32014625e-10 7.08887267e-10] [ 7.08887267e-10 7.32014625e-10 -7.08887267e-10] [-7.08887267e-10 -7.08887267e-10 7.32014625e-10] [-7.08887267e-10 7.08887267e-10 -7.32014625e-10] [-7.08887267e-10 -7.32014625e-10 7.08887267e-10] [-7.08887267e-10 7.32014625e-10 -7.08887267e-10] [ 7.32014625e-10 7.08887267e-10 7.08887267e-10] [ 7.32014625e-10 -7.08887267e-10 -7.08887267e-10] [-7.08887267e-10 7.08887267e-10 -7.32014625e-10] [ 7.32014625e-10 7.08887267e-10 7.08887267e-10] [-7.08887267e-10 -7.32014625e-10 7.08887267e-10] [ 7.08887267e-10 -7.08887267e-10 7.32014625e-10] [ 7.08887267e-10 7.32014625e-10 -7.08887267e-10] [-7.32014625e-10 -7.08887267e-10 -7.08887267e-10] [ 7.08887267e-10 7.08887267e-10 -7.32014625e-10] [-7.32014625e-10 7.08887267e-10 7.08887267e-10] [ 7.08887267e-10 -7.32014625e-10 7.08887267e-10] [-7.08887267e-10 -7.08887267e-10 7.32014625e-10] [-7.08887267e-10 7.32014625e-10 -7.08887267e-10] [ 7.32014625e-10 -7.08887267e-10 -7.08887267e-10]] stress = [-3.21898007e-11 -3.21898007e-11 -3.21898007e-11 -6.69953011e-30 3.73907579e-35 -5.23054200e-53] energy per atom = -4.231048992667064 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0