element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 10:53:48 -258.589305 0.288328 BFGS: 1 10:53:48 -258.603792 0.286789 BFGS: 2 10:53:48 -258.627117 0.278132 BFGS: 3 10:53:48 -258.632045 0.273650 BFGS: 4 10:53:48 -258.655269 0.244650 BFGS: 5 10:53:48 -258.669269 0.220476 BFGS: 6 10:53:49 -258.684635 0.191494 BFGS: 7 10:53:49 -258.699340 0.163561 BFGS: 8 10:53:49 -258.713806 0.151437 BFGS: 9 10:53:49 -258.727942 0.143638 BFGS: 10 10:53:49 -258.741622 0.144966 BFGS: 11 10:53:49 -258.754376 0.138157 BFGS: 12 10:53:50 -258.764755 0.114189 BFGS: 13 10:53:50 -258.770961 0.077834 BFGS: 14 10:53:50 -258.774700 0.082584 BFGS: 15 10:53:50 -258.776354 0.064169 BFGS: 16 10:53:50 -258.777341 0.037454 BFGS: 17 10:53:50 -258.778078 0.042384 BFGS: 18 10:53:51 -258.778948 0.041709 BFGS: 19 10:53:51 -258.780061 0.040466 BFGS: 20 10:53:51 -258.781077 0.031365 BFGS: 21 10:53:51 -258.781565 0.030292 BFGS: 22 10:53:51 -258.781713 0.031179 BFGS: 23 10:53:51 -258.781795 0.031411 BFGS: 24 10:53:52 -258.781916 0.031040 BFGS: 25 10:53:52 -258.782086 0.029664 BFGS: 26 10:53:52 -258.782331 0.032625 BFGS: 27 10:53:52 -258.782694 0.044047 BFGS: 28 10:53:52 -258.783281 0.045501 BFGS: 29 10:53:53 -258.784199 0.034693 BFGS: 30 10:53:53 -258.785367 0.038447 BFGS: 31 10:53:53 -258.786357 0.048342 BFGS: 32 10:53:53 -258.786867 0.035964 BFGS: 33 10:53:53 -258.787060 0.016602 BFGS: 34 10:53:54 -258.787147 0.011911 BFGS: 35 10:53:54 -258.787199 0.008050 BFGS: 36 10:53:54 -258.787230 0.007485 BFGS: 37 10:53:54 -258.787250 0.004427 BFGS: 38 10:53:54 -258.787262 0.003421 BFGS: 39 10:53:55 -258.787269 0.003672 BFGS: 40 10:53:55 -258.787273 0.003339 BFGS: 41 10:53:55 -258.787276 0.002905 BFGS: 42 10:53:56 -258.787279 0.002287 BFGS: 43 10:53:56 -258.787281 0.002348 BFGS: 44 10:53:56 -258.787282 0.001856 BFGS: 45 10:53:57 -258.787283 0.001187 BFGS: 46 10:53:57 -258.787283 0.001300 BFGS: 47 10:53:57 -258.787284 0.001249 BFGS: 48 10:53:58 -258.787284 0.000677 BFGS: 49 10:53:58 -258.787284 0.000174 BFGS: 50 10:53:58 -258.787284 0.000111 BFGS: 51 10:53:58 -258.787284 0.000102 BFGS: 52 10:53:59 -258.787284 0.000046 BFGS: 53 10:53:59 -258.787284 0.000013 BFGS: 54 10:53:59 -258.787284 0.000011 BFGS: 55 10:53:59 -258.787284 0.000005 BFGS: 56 10:54:00 -258.787284 0.000002 BFGS: 57 10:54:00 -258.787284 0.000002 BFGS: 58 10:54:00 -258.787284 0.000001 BFGS: 59 10:54:00 -258.787284 0.000001 BFGS: 60 10:54:01 -258.787284 0.000000 BFGS: 61 10:54:01 -258.787284 0.000000 BFGS: 62 10:54:01 -258.787284 0.000000 BFGS: 63 10:54:01 -258.787284 0.000000 BFGS: 64 10:54:02 -258.787284 0.000000 BFGS: 65 10:54:02 -258.787284 0.000000 BFGS: 66 10:54:02 -258.787284 0.000000 Minimization converged after 66 steps. Maximum force component: 6.358056157951264e-09 eV/Angstrom Maximum stress component: 1.3159755854895676e-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'] basis = [[3.33333330e-01 6.66666670e-01 4.26907593e-01] [6.66666663e-01 3.33333337e-01 5.73092407e-01] [3.33333330e-01 6.66666670e-01 5.72687743e-01] [6.66666663e-01 3.33333337e-01 4.27312257e-01] [1.33393855e-01 8.66606145e-01 4.99897031e-01] [1.33393855e-01 2.66787720e-01 4.99897031e-01] [7.33212280e-01 8.66606145e-01 4.99897031e-01] [8.66606138e-01 1.33393862e-01 5.00102969e-01] [2.66787713e-01 1.33393862e-01 5.00102969e-01] [8.66606138e-01 7.33212287e-01 5.00102969e-01] [2.08473483e-01 7.91526517e-01 6.22640559e-01] [2.08473483e-01 4.16946977e-01 6.22640559e-01] [5.83053023e-01 7.91526517e-01 6.22640559e-01] [7.91526510e-01 2.08473490e-01 3.77359441e-01] [4.16946970e-01 2.08473490e-01 3.77359441e-01] [7.91526510e-01 5.83053030e-01 3.77359441e-01] [2.08394298e-01 7.91605702e-01 3.77060667e-01] [2.08394298e-01 4.16788606e-01 3.77060667e-01] [5.83211394e-01 7.91605702e-01 3.77060667e-01] [7.91605695e-01 2.08394305e-01 6.22939333e-01] [4.16788600e-01 2.08394305e-01 6.22939333e-01] [7.91605695e-01 5.83211400e-01 6.22939333e-01] [6.20064045e-01 3.34988284e-04 2.94276674e-01] [9.99665012e-01 6.19729067e-01 2.94276674e-01] [3.80270933e-01 3.79935955e-01 2.94276674e-01] [3.34981617e-04 6.20064052e-01 7.05723326e-01] [6.19729061e-01 9.99665018e-01 7.05723326e-01] [3.79935948e-01 3.80270939e-01 7.05723326e-01] [3.79935948e-01 9.99665018e-01 7.05723326e-01] [3.34981617e-04 3.80270939e-01 7.05723326e-01] [6.19729061e-01 6.20064052e-01 7.05723326e-01] [9.99665012e-01 3.79935955e-01 2.94276674e-01] [3.80270933e-01 3.34988284e-04 2.94276674e-01] [6.20064045e-01 6.19729067e-01 2.94276674e-01] [7.56115727e-01 7.55842836e-01 1.72532761e-01] [2.44157164e-01 2.72900899e-04 1.72532761e-01] [9.99727099e-01 2.43884273e-01 1.72532761e-01] [7.55842830e-01 7.56115734e-01 8.27467239e-01] [2.72894232e-04 2.44157170e-01 8.27467239e-01] [2.43884266e-01 9.99727106e-01 8.27467239e-01] [2.43884266e-01 2.44157170e-01 8.27467239e-01] [7.55842830e-01 9.99727106e-01 8.27467239e-01] [2.72894232e-04 7.56115734e-01 8.27467239e-01] [2.44157164e-01 2.43884273e-01 1.72532761e-01] [9.99727099e-01 7.55842836e-01 1.72532761e-01] [7.56115727e-01 2.72900899e-04 1.72532761e-01] [5.77532594e-01 9.10470706e-01 5.70389322e-02] [8.95292942e-02 6.67061898e-01 5.70389322e-02] [3.32938102e-01 4.22467406e-01 5.70389322e-02] [9.10470699e-01 5.77532601e-01 9.42961068e-01] [6.67061892e-01 8.95293009e-02 9.42961068e-01] [4.22467399e-01 3.32938108e-01 9.42961068e-01] [4.22467399e-01 8.95293009e-02 9.42961068e-01] [9.10470699e-01 3.32938108e-01 9.42961068e-01] [6.67061892e-01 5.77532601e-01 9.42961068e-01] [8.95292942e-02 4.22467406e-01 5.70389322e-02] [3.32938102e-01 9.10470706e-01 5.70389322e-02] [5.77532594e-01 6.67061898e-01 5.70389322e-02]] cellpar = Cell([[9.97132318342832, -8.542982006148587e-19, -2.091468853660227e-38], [-4.98566159171416, 8.635419186193646, 8.911139746778986e-37], [-2.806338127815204e-37, 7.296749553281753e-38, 15.910001788572078]]) forces = [[ 2.37618358e-30 -4.25759037e-31 1.85023312e-09] [-5.73561554e-31 -1.27727711e-30 -1.85023312e-09] [-1.63874730e-30 -5.67678716e-31 -6.35805616e-09] [-9.83248379e-31 5.67678716e-31 6.35805616e-09] [-2.71341247e-10 1.56658942e-10 1.94179775e-09] [ 5.58145941e-26 -3.13317884e-10 1.94179775e-09] [ 2.71341247e-10 1.56658942e-10 1.94179775e-09] [ 2.71341247e-10 -1.56658942e-10 -1.94179775e-09] [-2.71341247e-10 -1.56658942e-10 -1.94179775e-09] [-2.99651999e-26 3.13317884e-10 -1.94179775e-09] [-3.33817928e-09 1.92729871e-09 2.63769203e-09] [ 4.92925188e-25 -3.85459741e-09 2.63769203e-09] [ 3.33817928e-09 1.92729871e-09 2.63769203e-09] [ 3.33817928e-09 -1.92729871e-09 -2.63769203e-09] [-3.33817928e-09 -1.92729871e-09 -2.63769203e-09] [ 1.78417782e-25 3.85459741e-09 -2.63769203e-09] [ 3.07534637e-09 -1.77555205e-09 7.25922285e-10] [-2.66572277e-25 3.55110410e-09 7.25922285e-10] [-3.07534637e-09 -1.77555205e-09 7.25922285e-10] [-3.07534637e-09 1.77555205e-09 -7.25922285e-10] [ 3.07534637e-09 1.77555205e-09 -7.25922285e-10] [ 8.81961412e-27 -3.55110410e-09 -7.25922285e-10] [-1.35079220e-09 2.38012425e-09 2.04144619e-09] [-1.38585196e-09 -2.35988249e-09 2.04144619e-09] [ 2.73664417e-09 -2.02417605e-11 2.04144619e-09] [ 2.73664417e-09 2.02417605e-11 -2.04144619e-09] [-1.35079220e-09 -2.38012425e-09 -2.04144619e-09] [-1.38585196e-09 2.35988249e-09 -2.04144619e-09] [ 1.35079220e-09 -2.38012425e-09 -2.04144619e-09] [ 1.38585196e-09 2.35988249e-09 -2.04144619e-09] [-2.73664417e-09 2.02417605e-11 -2.04144619e-09] [-2.73664417e-09 -2.02417605e-11 2.04144619e-09] [ 1.35079220e-09 2.38012425e-09 2.04144619e-09] [ 1.38585196e-09 -2.35988249e-09 2.04144619e-09] [ 5.97254820e-10 4.52539789e-10 -1.79840958e-09] [-6.90538363e-10 2.90967953e-10 -1.79840958e-09] [ 9.32835429e-11 -7.43507741e-10 -1.79840958e-09] [ 9.32835429e-11 7.43507741e-10 1.79840958e-09] [ 5.97254820e-10 -4.52539789e-10 1.79840958e-09] [-6.90538363e-10 -2.90967953e-10 1.79840958e-09] [-5.97254820e-10 -4.52539789e-10 1.79840958e-09] [ 6.90538363e-10 -2.90967953e-10 1.79840958e-09] [-9.32835429e-11 7.43507741e-10 1.79840958e-09] [-9.32835429e-11 -7.43507741e-10 -1.79840958e-09] [-5.97254820e-10 4.52539789e-10 -1.79840958e-09] [ 6.90538363e-10 2.90967953e-10 -1.79840958e-09] [ 1.02068917e-09 4.48315788e-10 -2.98219643e-11] [-8.98597448e-10 6.59784859e-10 -2.98219643e-11] [-1.22091725e-10 -1.10810065e-09 -2.98219643e-11] [-1.22091725e-10 1.10810065e-09 2.98219643e-11] [ 1.02068917e-09 -4.48315788e-10 2.98219643e-11] [-8.98597448e-10 -6.59784859e-10 2.98219643e-11] [-1.02068917e-09 -4.48315788e-10 2.98219643e-11] [ 8.98597448e-10 -6.59784859e-10 2.98219643e-11] [ 1.22091725e-10 1.10810065e-09 2.98219643e-11] [ 1.22091725e-10 -1.10810065e-09 -2.98219643e-11] [-1.02068917e-09 4.48315788e-10 -2.98219643e-11] [ 8.98597448e-10 6.59784859e-10 -2.98219643e-11]] stress = [ 2.20886715e-12 2.20886715e-12 -1.31597559e-11 -8.96188994e-48 -3.55452323e-48 -3.88826780e-28] energy per atom = -4.461849721487626 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0