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: Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_004 ==== 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 16:32:54 -311.735894 0.281241 BFGS: 1 16:32:54 -311.742167 0.279046 BFGS: 2 16:32:54 -311.773432 0.256693 BFGS: 3 16:32:54 -311.783301 0.246924 BFGS: 4 16:32:54 -311.811344 0.219108 BFGS: 5 16:32:54 -311.835275 0.191390 BFGS: 6 16:32:54 -311.855056 0.163816 BFGS: 7 16:32:54 -311.871619 0.137483 BFGS: 8 16:32:54 -311.887254 0.135077 BFGS: 9 16:32:55 -311.903996 0.158148 BFGS: 10 16:32:55 -311.922313 0.161630 BFGS: 11 16:32:55 -311.941207 0.141815 BFGS: 12 16:32:55 -311.958095 0.098797 BFGS: 13 16:32:55 -311.966099 0.091009 BFGS: 14 16:32:55 -311.968878 0.066034 BFGS: 15 16:32:55 -311.970775 0.028719 BFGS: 16 16:32:55 -311.971415 0.018390 BFGS: 17 16:32:55 -311.971758 0.012096 BFGS: 18 16:32:55 -311.971853 0.008540 BFGS: 19 16:32:55 -311.971881 0.004156 BFGS: 20 16:32:55 -311.971890 0.002629 BFGS: 21 16:32:55 -311.971894 0.002363 BFGS: 22 16:32:55 -311.971896 0.002345 BFGS: 23 16:32:56 -311.971898 0.002181 BFGS: 24 16:32:56 -311.971899 0.002257 BFGS: 25 16:32:56 -311.971899 0.002334 BFGS: 26 16:32:56 -311.971899 0.002364 BFGS: 27 16:32:56 -311.971900 0.002344 BFGS: 28 16:32:56 -311.971901 0.002242 BFGS: 29 16:32:56 -311.971902 0.002599 BFGS: 30 16:32:56 -311.971905 0.003677 BFGS: 31 16:32:56 -311.971910 0.004034 BFGS: 32 16:32:56 -311.971915 0.003607 BFGS: 33 16:32:56 -311.971920 0.002945 BFGS: 34 16:32:56 -311.971922 0.001304 BFGS: 35 16:32:56 -311.971923 0.000682 BFGS: 36 16:32:56 -311.971923 0.000327 BFGS: 37 16:32:56 -311.971923 0.000089 BFGS: 38 16:32:56 -311.971923 0.000073 BFGS: 39 16:32:56 -311.971923 0.000053 BFGS: 40 16:32:56 -311.971923 0.000027 BFGS: 41 16:32:56 -311.971923 0.000017 BFGS: 42 16:32:56 -311.971923 0.000011 BFGS: 43 16:32:57 -311.971923 0.000006 BFGS: 44 16:32:57 -311.971923 0.000003 BFGS: 45 16:32:57 -311.971923 0.000001 BFGS: 46 16:32:57 -311.971923 0.000001 BFGS: 47 16:32:57 -311.971923 0.000001 BFGS: 48 16:32:57 -311.971923 0.000000 BFGS: 49 16:32:57 -311.971923 0.000000 BFGS: 50 16:32:57 -311.971923 0.000000 BFGS: 51 16:32:57 -311.971923 0.000000 Minimization converged after 51 steps. Maximum force component: 8.159016818068411e-09 eV/Angstrom Maximum stress component: 2.411659944861431e-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 0.00000000e+00 3.18296048e-01] [5.00238595e-35 0.00000000e+00 8.18296048e-01] [0.00000000e+00 0.00000000e+00 6.81703952e-01] [1.17817968e-35 1.56046399e-35 1.81703952e-01] [3.33333333e-01 6.66666667e-01 3.19579249e-01] [6.66666667e-01 3.33333333e-01 8.19579249e-01] [6.66666667e-01 3.33333333e-01 6.80420751e-01] [3.33333333e-01 6.66666667e-01 1.80420751e-01] [5.34527891e-01 6.90557815e-02 2.50000000e-01] [9.30944218e-01 4.65472109e-01 2.50000000e-01] [5.34527891e-01 4.65472109e-01 2.50000000e-01] [4.65472109e-01 9.30944218e-01 7.50000000e-01] [6.90557815e-02 5.34527891e-01 7.50000000e-01] [4.65472109e-01 5.34527891e-01 7.50000000e-01] [7.97250631e-01 5.94501262e-01 2.50000000e-01] [4.05498738e-01 2.02749369e-01 2.50000000e-01] [7.97250631e-01 2.02749369e-01 2.50000000e-01] [2.02749369e-01 4.05498738e-01 7.50000000e-01] [5.94501262e-01 7.97250631e-01 7.50000000e-01] [2.02749369e-01 7.97250631e-01 7.50000000e-01] [5.42273425e-01 8.45468509e-02 6.34721057e-01] [9.15453149e-01 4.57726575e-01 6.34721057e-01] [5.42273425e-01 4.57726575e-01 6.34721057e-01] [4.57726575e-01 9.15453149e-01 1.34721057e-01] [8.45468509e-02 5.42273425e-01 1.34721057e-01] [4.57726575e-01 5.42273425e-01 1.34721057e-01] [8.45468509e-02 5.42273425e-01 3.65278943e-01] [4.57726575e-01 9.15453149e-01 3.65278943e-01] [4.57726575e-01 5.42273425e-01 3.65278943e-01] [9.15453149e-01 4.57726575e-01 8.65278943e-01] [5.42273425e-01 8.45468509e-02 8.65278943e-01] [5.42273425e-01 4.57726575e-01 8.65278943e-01] [8.76359258e-01 7.52718515e-01 1.38958707e-01] [2.47281485e-01 1.23640742e-01 1.38958707e-01] [8.76359258e-01 1.23640742e-01 1.38958707e-01] [1.23640742e-01 2.47281485e-01 6.38958707e-01] [7.52718515e-01 8.76359258e-01 6.38958707e-01] [1.23640742e-01 8.76359258e-01 6.38958707e-01] [7.52718515e-01 8.76359258e-01 8.61041293e-01] [1.23640742e-01 2.47281485e-01 8.61041293e-01] [1.23640742e-01 8.76359258e-01 8.61041293e-01] [2.47281485e-01 1.23640742e-01 3.61041293e-01] [8.76359258e-01 7.52718515e-01 3.61041293e-01] [8.76359258e-01 1.23640742e-01 3.61041293e-01] [2.80623504e-01 9.50305989e-01 6.45285600e-02] [4.96940114e-02 3.30317515e-01 6.45285600e-02] [6.69682485e-01 7.19376496e-01 6.45285600e-02] [7.19376496e-01 4.96940114e-02 5.64528560e-01] [9.50305989e-01 6.69682485e-01 5.64528560e-01] [3.30317515e-01 2.80623504e-01 5.64528560e-01] [9.50305989e-01 2.80623504e-01 9.35471440e-01] [3.30317515e-01 4.96940114e-02 9.35471440e-01] [7.19376496e-01 6.69682485e-01 9.35471440e-01] [4.96940114e-02 7.19376496e-01 4.35471440e-01] [6.69682485e-01 9.50305989e-01 4.35471440e-01] [2.80623504e-01 3.30317515e-01 4.35471440e-01] [7.19376496e-01 4.96940114e-02 9.35471440e-01] [9.50305989e-01 6.69682485e-01 9.35471440e-01] [3.30317515e-01 2.80623504e-01 9.35471440e-01] [2.80623504e-01 9.50305989e-01 4.35471440e-01] [4.96940114e-02 3.30317515e-01 4.35471440e-01] [6.69682485e-01 7.19376496e-01 4.35471440e-01] [4.96940114e-02 7.19376496e-01 6.45285600e-02] [6.69682485e-01 9.50305989e-01 6.45285600e-02] [2.80623504e-01 3.30317515e-01 6.45285600e-02] [9.50305989e-01 2.80623504e-01 5.64528560e-01] [3.30317515e-01 4.96940114e-02 5.64528560e-01] [7.19376496e-01 6.69682485e-01 5.64528560e-01]] cellpar = Cell([[10.331672042965154, 1.5076833630237562e-17, 1.9028830408378538e-38], [-5.165836021482577, 8.94749045277729, 2.4870477705726758e-37], [8.86105002171701e-37, 2.0438255709531956e-36, 16.907421976763693]]) forces = [[-8.48984600e-32 1.47048446e-31 1.32387827e-09] [-7.64086140e-31 1.47048446e-31 1.32387827e-09] [-9.33883060e-31 4.41145339e-31 -1.32387827e-09] [ 3.39593840e-31 -1.59539258e-46 -1.32387827e-09] [-1.69796920e-31 -9.86536953e-46 -8.15901682e-09] [ 6.57963065e-31 -1.06610124e-30 -8.15901682e-09] [ 1.48572305e-30 7.35242231e-32 8.15901682e-09] [ 4.27607806e-46 9.86289171e-46 8.15901682e-09] [-9.21501685e-26 5.19584210e-10 1.49948878e-47] [-4.49973125e-10 -2.59792105e-10 -2.77866754e-31] [ 4.49973125e-10 -2.59792105e-10 8.33600263e-31] [ 5.87667357e-26 -5.19584210e-10 -1.49948878e-47] [ 4.49973125e-10 2.59792105e-10 2.77866754e-31] [-4.49973125e-10 2.59792105e-10 -8.33600263e-31] [-4.55210689e-25 5.33988947e-09 1.54105998e-46] [-4.62447994e-09 -2.66994474e-09 -8.55703469e-47] [ 4.62447994e-09 -2.66994474e-09 -6.85356512e-47] [ 4.55210689e-25 -5.33988947e-09 -2.77866754e-31] [ 4.62447994e-09 2.66994474e-09 8.55703469e-47] [-4.62447994e-09 2.66994474e-09 -2.77866754e-31] [ 2.25981348e-25 -3.55449469e-09 1.75781352e-09] [ 3.07828270e-09 1.77724734e-09 1.75781352e-09] [-3.07828270e-09 1.77724734e-09 1.75781352e-09] [-2.25981348e-25 3.55449469e-09 1.75781352e-09] [-3.07828270e-09 -1.77724734e-09 1.75781352e-09] [ 3.07828270e-09 -1.77724734e-09 1.75781352e-09] [-3.07828270e-09 -1.77724734e-09 -1.75781352e-09] [ 1.87608958e-25 3.55449469e-09 -1.75781352e-09] [ 3.07828270e-09 -1.77724734e-09 -1.75781352e-09] [ 3.07828270e-09 1.77724734e-09 -1.75781352e-09] [ 2.25981348e-25 -3.55449469e-09 -1.75781352e-09] [-3.07828270e-09 1.77724734e-09 -1.75781352e-09] [-6.19187707e-25 -4.48684470e-09 2.82215904e-09] [ 3.88572149e-09 2.24342235e-09 2.82215904e-09] [-3.88572149e-09 2.24342235e-09 2.82215904e-09] [ 4.98643088e-25 4.48684470e-09 2.82215904e-09] [-3.88572149e-09 -2.24342235e-09 2.82215904e-09] [ 3.88572149e-09 -2.24342235e-09 2.82215904e-09] [-3.88572149e-09 -2.24342235e-09 -2.82215904e-09] [ 6.19187707e-25 4.48684470e-09 -2.82215904e-09] [ 3.88572149e-09 -2.24342235e-09 -2.82215904e-09] [ 3.88572149e-09 2.24342235e-09 -2.82215904e-09] [-4.98643088e-25 -4.48684470e-09 -2.82215904e-09] [-3.88572149e-09 2.24342235e-09 -2.82215904e-09] [-1.65538140e-09 -3.14774952e-09 -2.67698338e-09] [ 3.55372175e-09 1.40272417e-10 -2.67698338e-09] [-1.89834035e-09 3.00747710e-09 -2.67698338e-09] [ 1.65538140e-09 3.14774952e-09 -2.67698338e-09] [-3.55372175e-09 -1.40272417e-10 -2.67698338e-09] [ 1.89834035e-09 -3.00747710e-09 -2.67698338e-09] [-1.89834035e-09 -3.00747710e-09 2.67698338e-09] [-1.65538140e-09 3.14774952e-09 2.67698338e-09] [ 3.55372175e-09 -1.40272417e-10 2.67698338e-09] [ 1.89834035e-09 3.00747710e-09 2.67698338e-09] [ 1.65538140e-09 -3.14774952e-09 2.67698338e-09] [-3.55372175e-09 1.40272417e-10 2.67698338e-09] [ 1.65538140e-09 3.14774952e-09 2.67698338e-09] [-3.55372175e-09 -1.40272417e-10 2.67698338e-09] [ 1.89834035e-09 -3.00747710e-09 2.67698338e-09] [-1.65538140e-09 -3.14774952e-09 2.67698338e-09] [ 3.55372175e-09 1.40272417e-10 2.67698338e-09] [-1.89834035e-09 3.00747710e-09 2.67698338e-09] [ 1.89834035e-09 3.00747710e-09 -2.67698338e-09] [ 1.65538140e-09 -3.14774952e-09 -2.67698338e-09] [-3.55372175e-09 1.40272417e-10 -2.67698338e-09] [-1.89834035e-09 -3.00747710e-09 -2.67698338e-09] [-1.65538140e-09 3.14774952e-09 -2.67698338e-09] [ 3.55372175e-09 -1.40272417e-10 -2.67698338e-09]] stress = [ 1.92859833e-11 1.92859833e-11 2.41165994e-11 -1.08637700e-32 -7.52664061e-34 -8.52092934e-28] energy per atom = -4.587822391847278 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0