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 14:42:51 -258.589305 0.288328 BFGS: 1 14:42:51 -258.603792 0.286789 BFGS: 2 14:42:51 -258.627117 0.278132 BFGS: 3 14:42:51 -258.632045 0.273650 BFGS: 4 14:42:51 -258.655269 0.244650 BFGS: 5 14:42:51 -258.669269 0.220476 BFGS: 6 14:42:51 -258.684635 0.191494 BFGS: 7 14:42:51 -258.699340 0.163561 BFGS: 8 14:42:51 -258.713806 0.151437 BFGS: 9 14:42:52 -258.727942 0.143638 BFGS: 10 14:42:52 -258.741622 0.144966 BFGS: 11 14:42:52 -258.754376 0.138157 BFGS: 12 14:42:52 -258.764755 0.114189 BFGS: 13 14:42:52 -258.770961 0.077834 BFGS: 14 14:42:52 -258.774700 0.082584 BFGS: 15 14:42:52 -258.776354 0.064169 BFGS: 16 14:42:52 -258.777341 0.037454 BFGS: 17 14:42:52 -258.778078 0.042384 BFGS: 18 14:42:52 -258.778948 0.041709 BFGS: 19 14:42:52 -258.780061 0.040466 BFGS: 20 14:42:52 -258.781077 0.031365 BFGS: 21 14:42:52 -258.781565 0.030292 BFGS: 22 14:42:52 -258.781713 0.031179 BFGS: 23 14:42:52 -258.781795 0.031411 BFGS: 24 14:42:52 -258.781916 0.031040 BFGS: 25 14:42:53 -258.782086 0.029664 BFGS: 26 14:42:53 -258.782331 0.032625 BFGS: 27 14:42:53 -258.782694 0.044047 BFGS: 28 14:42:53 -258.783281 0.045501 BFGS: 29 14:42:53 -258.784199 0.034693 BFGS: 30 14:42:53 -258.785367 0.038447 BFGS: 31 14:42:53 -258.786357 0.048342 BFGS: 32 14:42:53 -258.786867 0.035964 BFGS: 33 14:42:53 -258.787060 0.016602 BFGS: 34 14:42:53 -258.787147 0.011911 BFGS: 35 14:42:53 -258.787199 0.008050 BFGS: 36 14:42:53 -258.787230 0.007485 BFGS: 37 14:42:53 -258.787250 0.004427 BFGS: 38 14:42:53 -258.787262 0.003421 BFGS: 39 14:42:53 -258.787269 0.003672 BFGS: 40 14:42:53 -258.787273 0.003339 BFGS: 41 14:42:53 -258.787276 0.002905 BFGS: 42 14:42:53 -258.787279 0.002287 BFGS: 43 14:42:53 -258.787281 0.002348 BFGS: 44 14:42:53 -258.787282 0.001856 BFGS: 45 14:42:54 -258.787283 0.001187 BFGS: 46 14:42:54 -258.787283 0.001300 BFGS: 47 14:42:54 -258.787284 0.001249 BFGS: 48 14:42:54 -258.787284 0.000677 BFGS: 49 14:42:54 -258.787284 0.000174 BFGS: 50 14:42:54 -258.787284 0.000111 BFGS: 51 14:42:54 -258.787284 0.000102 BFGS: 52 14:42:54 -258.787284 0.000046 BFGS: 53 14:42:54 -258.787284 0.000013 BFGS: 54 14:42:54 -258.787284 0.000011 BFGS: 55 14:42:54 -258.787284 0.000005 BFGS: 56 14:42:54 -258.787284 0.000002 BFGS: 57 14:42:54 -258.787284 0.000002 BFGS: 58 14:42:54 -258.787284 0.000001 BFGS: 59 14:42:54 -258.787284 0.000001 BFGS: 60 14:42:54 -258.787284 0.000000 BFGS: 61 14:42:54 -258.787284 0.000000 BFGS: 62 14:42:54 -258.787284 0.000000 BFGS: 63 14:42:54 -258.787284 0.000000 BFGS: 64 14:42:54 -258.787284 0.000000 BFGS: 65 14:42:54 -258.787284 0.000000 BFGS: 66 14:42:54 -258.787284 0.000000 Minimization converged after 66 steps. Maximum force component: 6.358086040297859e-09 eV/Angstrom Maximum stress component: 1.3159470915421683e-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([[9.971323183428323, 1.7307764617055909e-18, -1.999470438114352e-38], [-4.985661591714162, 8.635419186193646, 1.4120647156603836e-38], [2.1744758240831608e-37, 5.4447901770531924e-37, 15.910001788572078]]) forces = [[ 2.52877475e-47 6.33193883e-47 1.85023031e-09] [-2.52877475e-47 -6.33193883e-47 -1.85023031e-09] [ 9.83248379e-31 -5.67678716e-31 -6.35808604e-09] [ 1.63874730e-31 8.51518075e-31 6.35808604e-09] [-2.71340912e-10 1.56658748e-10 1.94177463e-09] [ 7.43549979e-27 -3.13317497e-10 1.94177463e-09] [ 2.71340912e-10 1.56658748e-10 1.94177463e-09] [ 2.71340912e-10 -1.56658748e-10 -1.94177463e-09] [-2.71340912e-10 -1.56658748e-10 -1.94177463e-09] [-3.96545827e-26 3.13317497e-10 -1.94177463e-09] [-3.33819641e-09 1.92730860e-09 2.63772233e-09] [ 8.82987159e-26 -3.85461719e-09 2.63772233e-09] [ 3.33819641e-09 1.92730860e-09 2.63772233e-09] [ 3.33819641e-09 -1.92730860e-09 -2.63772233e-09] [-3.33819641e-09 -1.92730860e-09 -2.63772233e-09] [-8.82987159e-26 3.85461719e-09 -2.63772233e-09] [ 3.07534595e-09 -1.77555181e-09 7.25954371e-10] [-9.88108618e-26 3.55110363e-09 7.25954371e-10] [-3.07534595e-09 -1.77555181e-09 7.25954371e-10] [-3.07534595e-09 1.77555181e-09 -7.25954371e-10] [ 3.07534595e-09 1.77555181e-09 -7.25954371e-10] [-1.58941801e-25 -3.55110363e-09 -7.25954371e-10] [-1.35080133e-09 2.38014434e-09 2.04144704e-09] [-1.38586479e-09 -2.35990044e-09 2.04144704e-09] [ 2.73666613e-09 -2.02438974e-11 2.04144704e-09] [ 2.73666613e-09 2.02438974e-11 -2.04144704e-09] [-1.35080133e-09 -2.38014434e-09 -2.04144704e-09] [-1.38586479e-09 2.35990044e-09 -2.04144704e-09] [ 1.35080133e-09 -2.38014434e-09 -2.04144704e-09] [ 1.38586479e-09 2.35990044e-09 -2.04144704e-09] [-2.73666613e-09 2.02438974e-11 -2.04144704e-09] [-2.73666613e-09 -2.02438974e-11 2.04144704e-09] [ 1.35080133e-09 2.38014434e-09 2.04144704e-09] [ 1.38586479e-09 -2.35990044e-09 2.04144704e-09] [ 5.97271557e-10 4.52534659e-10 -1.79840814e-09] [-6.90542289e-10 2.90985012e-10 -1.79840814e-09] [ 9.32707321e-11 -7.43519670e-10 -1.79840814e-09] [ 9.32707321e-11 7.43519670e-10 1.79840814e-09] [ 5.97271557e-10 -4.52534659e-10 1.79840814e-09] [-6.90542289e-10 -2.90985012e-10 1.79840814e-09] [-5.97271557e-10 -4.52534659e-10 1.79840814e-09] [ 6.90542289e-10 -2.90985012e-10 1.79840814e-09] [-9.32707321e-11 7.43519670e-10 1.79840814e-09] [-9.32707321e-11 -7.43519670e-10 -1.79840814e-09] [-5.97271557e-10 4.52534659e-10 -1.79840814e-09] [ 6.90542289e-10 2.90985012e-10 -1.79840814e-09] [ 1.02069133e-09 4.48331234e-10 -2.98349910e-11] [-8.98611902e-10 6.59779003e-10 -2.98349910e-11] [-1.22079426e-10 -1.10811024e-09 -2.98349910e-11] [-1.22079426e-10 1.10811024e-09 2.98349910e-11] [ 1.02069133e-09 -4.48331234e-10 2.98349910e-11] [-8.98611902e-10 -6.59779003e-10 2.98349910e-11] [-1.02069133e-09 -4.48331234e-10 2.98349910e-11] [ 8.98611902e-10 -6.59779003e-10 2.98349910e-11] [ 1.22079426e-10 1.10811024e-09 2.98349910e-11] [ 1.22079426e-10 -1.10811024e-09 -2.98349910e-11] [-1.02069133e-09 4.48331234e-10 -2.98349910e-11] [ 8.98611902e-10 6.59779003e-10 -2.98349910e-11]] stress = [ 2.20907020e-12 2.20907020e-12 -1.31594709e-11 1.02634165e-48 0.00000000e+00 -3.83429697e-28] energy per atom = -4.461849721487622 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0