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 16:42:07 -559.983084 1.4579 BFGS: 1 16:42:08 -561.434208 1.4438 BFGS: 2 16:42:09 -564.084170 1.3971 BFGS: 3 16:42:10 -566.136341 1.3146 BFGS: 4 16:42:11 -567.861664 1.1879 BFGS: 5 16:42:12 -569.371159 1.0091 BFGS: 6 16:42:13 -570.700802 0.8706 BFGS: 7 16:42:14 -571.861946 0.9119 BFGS: 8 16:42:14 -572.883836 0.8524 BFGS: 9 16:42:16 -573.896990 0.6063 BFGS: 10 16:42:17 -574.643273 0.3317 BFGS: 11 16:42:18 -575.070515 0.3254 BFGS: 12 16:42:19 -575.119088 0.3105 BFGS: 13 16:42:20 -575.204013 0.2586 BFGS: 14 16:42:21 -575.226698 0.2312 BFGS: 15 16:42:22 -575.233288 0.2197 BFGS: 16 16:42:23 -575.237673 0.2138 BFGS: 17 16:42:24 -575.253174 0.1946 BFGS: 18 16:42:25 -575.274230 0.1710 BFGS: 19 16:42:26 -575.296265 0.1494 BFGS: 20 16:42:27 -575.319013 0.1290 BFGS: 21 16:42:29 -575.341541 0.1094 BFGS: 22 16:42:30 -575.362835 0.0904 BFGS: 23 16:42:31 -575.381950 0.0719 BFGS: 24 16:42:32 -575.398083 0.0551 BFGS: 25 16:42:33 -575.410577 0.0404 BFGS: 26 16:42:34 -575.418894 0.0240 BFGS: 27 16:42:35 -575.422532 0.0058 BFGS: 28 16:42:36 -575.422654 0.0013 BFGS: 29 16:42:37 -575.422660 0.0007 BFGS: 30 16:42:38 -575.422663 0.0000 BFGS: 31 16:42:39 -575.422663 0.0000 BFGS: 32 16:42:40 -575.422663 0.0000 BFGS: 33 16:42:41 -575.422663 0.0000 BFGS: 34 16:42:42 -575.422663 0.0000 Minimization converged after 34 steps. Maximum force component: 3.94181321556159e-09 eV/Angstrom Maximum stress component: 3.21899762461226e-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 = [[0.00000000e+00 0.00000000e+00 1.94752148e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.04643436e-33] [5.00000000e-01 3.08912602e-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, -1.8119057378109208e-32, 5.575505978165449e-33], [-6.006880964818178e-33, 14.824582316977727, -5.576277704118735e-20], [-5.288785299089642e-33, -5.576277704120178e-20, 14.824582316977727]]) forces = [[ 4.26363198e-31 -1.52272571e-31 6.69999311e-31] [ 5.48181254e-31 3.65454170e-31 -5.17726740e-31] [ 3.65454170e-31 3.04545141e-31 9.74544452e-31] [ 1.82727085e-31 7.91817367e-31 -3.95908684e-31] [ 9.74544452e-31 -1.33999862e-30 4.41590455e-31] [-1.97954342e-31 3.65454170e-31 6.09090283e-31] [ 9.97385338e-31 3.80681427e-32 2.39829299e-31] [ 3.62125560e-65 -4.11135941e-31 3.65454170e-31] [-3.94181322e-09 -3.94181322e-09 -3.94181322e-09] [ 3.94181322e-09 3.94181322e-09 -3.94181322e-09] [ 3.94181322e-09 -3.94181322e-09 3.94181322e-09] [-3.94181322e-09 3.94181322e-09 3.94181322e-09] [-3.94181322e-09 -3.94181322e-09 3.94181322e-09] [ 3.94181322e-09 3.94181322e-09 3.94181322e-09] [-3.94181322e-09 3.94181322e-09 -3.94181322e-09] [ 3.94181322e-09 -3.94181322e-09 -3.94181322e-09] [-3.94181322e-09 -3.94181322e-09 3.94181322e-09] [-3.94181322e-09 3.94181322e-09 -3.94181322e-09] [ 3.94181322e-09 -3.94181322e-09 -3.94181322e-09] [ 3.94181322e-09 3.94181322e-09 -3.94181322e-09] [ 3.94181322e-09 -3.94181322e-09 3.94181322e-09] [-3.94181322e-09 3.94181322e-09 3.94181322e-09] [-3.94181322e-09 -3.94181322e-09 -3.94181322e-09] [ 3.94181322e-09 3.94181322e-09 -3.94181322e-09] [ 3.94181322e-09 -3.94181322e-09 3.94181322e-09] [-3.94181322e-09 -3.94181322e-09 3.94181322e-09] [ 3.94181322e-09 3.94181322e-09 3.94181322e-09] [-3.94181322e-09 3.94181322e-09 -3.94181322e-09] [-3.94181322e-09 -3.94181322e-09 3.94181322e-09] [-3.94181322e-09 3.94181322e-09 -3.94181322e-09] [ 3.94181322e-09 3.94181322e-09 -3.94181322e-09] [ 3.94181322e-09 -3.94181322e-09 3.94181322e-09] [-3.94181322e-09 -3.94181322e-09 -3.94181322e-09] [-3.94181322e-09 3.94181322e-09 3.94181322e-09] [ 3.94181322e-09 3.94181322e-09 3.94181322e-09] [ 3.94181322e-09 -3.94181322e-09 -3.94181322e-09] [ 3.94181322e-09 -3.94181322e-09 -3.94181322e-09] [-3.94181322e-09 3.94181322e-09 3.94181322e-09] [-3.94181322e-09 -3.94181322e-09 -3.94181322e-09] [ 3.94181322e-09 3.94181322e-09 3.94181322e-09] [ 7.08893944e-10 7.08893944e-10 -7.32008443e-10] [-7.08893944e-10 -7.08893944e-10 -7.32008443e-10] [-7.08893944e-10 7.08893944e-10 7.32008443e-10] [ 7.08893944e-10 -7.08893944e-10 7.32008443e-10] [-7.32008443e-10 7.08893944e-10 7.08893944e-10] [-7.32008443e-10 -7.08893944e-10 -7.08893944e-10] [ 7.32008443e-10 -7.08893944e-10 7.08893944e-10] [ 7.32008443e-10 7.08893944e-10 -7.08893944e-10] [ 7.08893944e-10 -7.32008443e-10 7.08893944e-10] [-7.08893944e-10 -7.32008443e-10 -7.08893944e-10] [ 7.08893944e-10 7.32008443e-10 -7.08893944e-10] [-7.08893944e-10 7.32008443e-10 7.08893944e-10] [ 7.08893944e-10 7.08893944e-10 7.32008443e-10] [-7.08893944e-10 -7.08893944e-10 7.32008443e-10] [ 7.08893944e-10 -7.08893944e-10 -7.32008443e-10] [-7.08893944e-10 7.08893944e-10 -7.32008443e-10] [ 7.08893944e-10 -7.32008443e-10 -7.08893944e-10] [-7.08893944e-10 -7.32008443e-10 7.08893944e-10] [-7.08893944e-10 7.32008443e-10 -7.08893944e-10] [ 7.08893944e-10 7.32008443e-10 7.08893944e-10] [-7.32008443e-10 7.08893944e-10 -7.08893944e-10] [-7.32008443e-10 -7.08893944e-10 7.08893944e-10] [ 7.32008443e-10 7.08893944e-10 7.08893944e-10] [ 7.32008443e-10 -7.08893944e-10 -7.08893944e-10] [ 7.08893944e-10 7.08893944e-10 7.32008443e-10] [ 7.08893944e-10 -7.08893944e-10 -7.32008443e-10] [-7.08893944e-10 7.08893944e-10 -7.32008443e-10] [ 7.32008443e-10 7.08893944e-10 7.08893944e-10] [-7.32008443e-10 7.08893944e-10 -7.08893944e-10] [-7.32008443e-10 -7.08893944e-10 7.08893944e-10] [ 7.08893944e-10 7.32008443e-10 7.08893944e-10] [-7.08893944e-10 -7.32008443e-10 7.08893944e-10] [ 7.08893944e-10 -7.32008443e-10 -7.08893944e-10] [-7.08893944e-10 -7.08893944e-10 -7.32008443e-10] [-7.08893944e-10 7.08893944e-10 7.32008443e-10] [ 7.08893944e-10 -7.08893944e-10 7.32008443e-10] [-7.08893944e-10 7.32008443e-10 7.08893944e-10] [ 7.08893944e-10 7.32008443e-10 -7.08893944e-10] [-7.08893944e-10 -7.32008443e-10 -7.08893944e-10] [ 7.32008443e-10 -7.08893944e-10 7.08893944e-10] [ 7.32008443e-10 7.08893944e-10 -7.08893944e-10] [-7.32008443e-10 -7.08893944e-10 -7.08893944e-10] [ 7.08893944e-10 7.08893944e-10 -7.32008443e-10] [-7.08893944e-10 -7.08893944e-10 -7.32008443e-10] [-7.08893944e-10 7.08893944e-10 7.32008443e-10] [-7.32008443e-10 7.08893944e-10 7.08893944e-10] [ 7.32008443e-10 -7.08893944e-10 7.08893944e-10] [ 7.32008443e-10 7.08893944e-10 -7.08893944e-10] [ 7.08893944e-10 -7.32008443e-10 7.08893944e-10] [-7.08893944e-10 -7.32008443e-10 -7.08893944e-10] [-7.08893944e-10 7.32008443e-10 7.08893944e-10] [ 7.08893944e-10 7.08893944e-10 7.32008443e-10] [-7.08893944e-10 -7.08893944e-10 7.32008443e-10] [ 7.08893944e-10 -7.08893944e-10 -7.32008443e-10] [ 7.08893944e-10 -7.32008443e-10 -7.08893944e-10] [-7.08893944e-10 7.32008443e-10 -7.08893944e-10] [ 7.08893944e-10 7.32008443e-10 7.08893944e-10] [-7.32008443e-10 7.08893944e-10 -7.08893944e-10] [-7.32008443e-10 -7.08893944e-10 7.08893944e-10] [ 7.32008443e-10 -7.08893944e-10 -7.08893944e-10] [ 7.08893944e-10 7.08893944e-10 7.32008443e-10] [ 7.08893944e-10 -7.08893944e-10 -7.32008443e-10] [-7.32008443e-10 7.08893944e-10 -7.08893944e-10] [-7.32008443e-10 -7.08893944e-10 7.08893944e-10] [ 7.08893944e-10 7.32008443e-10 7.08893944e-10] [ 7.08893944e-10 -7.32008443e-10 -7.08893944e-10] [-7.08893944e-10 -7.08893944e-10 -7.32008443e-10] [-7.08893944e-10 7.08893944e-10 7.32008443e-10] [-7.08893944e-10 7.32008443e-10 7.08893944e-10] [-7.08893944e-10 -7.32008443e-10 -7.08893944e-10] [ 7.32008443e-10 -7.08893944e-10 7.08893944e-10] [ 7.32008443e-10 7.08893944e-10 -7.08893944e-10] [ 7.08893944e-10 7.08893944e-10 -7.32008443e-10] [ 7.08893944e-10 -7.08893944e-10 7.32008443e-10] [-7.32008443e-10 7.08893944e-10 7.08893944e-10] [-7.32008443e-10 -7.08893944e-10 -7.08893944e-10] [ 7.08893944e-10 -7.32008443e-10 7.08893944e-10] [ 7.08893944e-10 7.32008443e-10 -7.08893944e-10] [-7.08893944e-10 -7.08893944e-10 7.32008443e-10] [-7.08893944e-10 7.08893944e-10 -7.32008443e-10] [-7.08893944e-10 -7.32008443e-10 7.08893944e-10] [-7.08893944e-10 7.32008443e-10 -7.08893944e-10] [ 7.32008443e-10 7.08893944e-10 7.08893944e-10] [ 7.32008443e-10 -7.08893944e-10 -7.08893944e-10] [-7.08893944e-10 7.08893944e-10 -7.32008443e-10] [ 7.32008443e-10 7.08893944e-10 7.08893944e-10] [-7.08893944e-10 -7.32008443e-10 7.08893944e-10] [ 7.08893944e-10 -7.08893944e-10 7.32008443e-10] [ 7.08893944e-10 7.32008443e-10 -7.08893944e-10] [-7.32008443e-10 -7.08893944e-10 -7.08893944e-10] [ 7.08893944e-10 7.08893944e-10 -7.32008443e-10] [-7.32008443e-10 7.08893944e-10 7.08893944e-10] [ 7.08893944e-10 -7.32008443e-10 7.08893944e-10] [-7.08893944e-10 -7.08893944e-10 7.32008443e-10] [-7.08893944e-10 7.32008443e-10 -7.08893944e-10] [ 7.32008443e-10 -7.08893944e-10 -7.08893944e-10]] stress = [-3.21899762e-11 -3.21899762e-11 -3.21899762e-11 -2.66068404e-28 2.99126063e-34 1.84888322e-51] energy per atom = -4.231048992667071 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0