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: Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000 ==== 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 14:47:05 -310.577494 0.276566 BFGS: 1 14:47:05 -310.591467 0.275226 BFGS: 2 14:47:05 -310.618786 0.264885 BFGS: 3 14:47:05 -310.624408 0.259651 BFGS: 4 14:47:05 -310.652830 0.225948 BFGS: 5 14:47:05 -310.670512 0.196503 BFGS: 6 14:47:05 -310.688048 0.170333 BFGS: 7 14:47:05 -310.708137 0.164141 BFGS: 8 14:47:05 -310.728805 0.159690 BFGS: 9 14:47:05 -310.748313 0.139593 BFGS: 10 14:47:05 -310.764905 0.106903 BFGS: 11 14:47:05 -310.777127 0.089837 BFGS: 12 14:47:05 -310.783242 0.092126 BFGS: 13 14:47:05 -310.788274 0.077883 BFGS: 14 14:47:05 -310.793719 0.092033 BFGS: 15 14:47:05 -310.798472 0.102153 BFGS: 16 14:47:05 -310.802752 0.086662 BFGS: 17 14:47:06 -310.805228 0.049008 BFGS: 18 14:47:06 -310.806019 0.019595 BFGS: 19 14:47:06 -310.806154 0.017781 BFGS: 20 14:47:06 -310.806181 0.017776 BFGS: 21 14:47:06 -310.806199 0.017375 BFGS: 22 14:47:06 -310.806223 0.016717 BFGS: 23 14:47:06 -310.806255 0.015921 BFGS: 24 14:47:06 -310.806301 0.015081 BFGS: 25 14:47:06 -310.806359 0.014399 BFGS: 26 14:47:06 -310.806427 0.013935 BFGS: 27 14:47:06 -310.806513 0.013495 BFGS: 28 14:47:06 -310.806642 0.014543 BFGS: 29 14:47:06 -310.806850 0.016798 BFGS: 30 14:47:06 -310.807143 0.018757 BFGS: 31 14:47:06 -310.807419 0.013934 BFGS: 32 14:47:06 -310.807557 0.006630 BFGS: 33 14:47:06 -310.807593 0.003349 BFGS: 34 14:47:06 -310.807601 0.002319 BFGS: 35 14:47:06 -310.807605 0.001475 BFGS: 36 14:47:06 -310.807607 0.001365 BFGS: 37 14:47:06 -310.807609 0.001075 BFGS: 38 14:47:06 -310.807610 0.000759 BFGS: 39 14:47:06 -310.807610 0.000301 BFGS: 40 14:47:06 -310.807611 0.000090 BFGS: 41 14:47:06 -310.807611 0.000048 BFGS: 42 14:47:06 -310.807611 0.000018 BFGS: 43 14:47:06 -310.807611 0.000005 BFGS: 44 14:47:06 -310.807611 0.000003 BFGS: 45 14:47:07 -310.807611 0.000002 BFGS: 46 14:47:07 -310.807611 0.000001 BFGS: 47 14:47:07 -310.807611 0.000000 BFGS: 48 14:47:07 -310.807611 0.000000 BFGS: 49 14:47:07 -310.807611 0.000000 BFGS: 50 14:47:07 -310.807611 0.000000 BFGS: 51 14:47:07 -310.807611 0.000000 BFGS: 52 14:47:07 -310.807611 0.000000 Minimization converged after 52 steps. Maximum force component: 5.8113053119646105e-09 eV/Angstrom Maximum stress component: 1.7353039865089405e-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 3.17995937e-01] [6.60946298e-35 2.98741754e-36 8.17995937e-01] [1.11027205e-35 0.00000000e+00 6.82004063e-01] [0.00000000e+00 4.69665810e-35 1.82004063e-01] [3.33333333e-01 6.66666667e-01 3.19181781e-01] [6.66666667e-01 3.33333333e-01 8.19181781e-01] [6.66666667e-01 3.33333333e-01 6.80818219e-01] [3.33333333e-01 6.66666667e-01 1.80818219e-01] [5.33594171e-01 6.71883425e-02 2.50000000e-01] [9.32811657e-01 4.66405829e-01 2.50000000e-01] [5.33594171e-01 4.66405829e-01 2.50000000e-01] [4.66405829e-01 9.32811657e-01 7.50000000e-01] [6.71883425e-02 5.33594171e-01 7.50000000e-01] [4.66405829e-01 5.33594171e-01 7.50000000e-01] [7.97054360e-01 5.94108719e-01 2.50000000e-01] [4.05891281e-01 2.02945640e-01 2.50000000e-01] [7.97054360e-01 2.02945640e-01 2.50000000e-01] [2.02945640e-01 4.05891281e-01 7.50000000e-01] [5.94108719e-01 7.97054360e-01 7.50000000e-01] [2.02945640e-01 7.97054360e-01 7.50000000e-01] [5.42559579e-01 8.51191577e-02 6.35512380e-01] [9.14880842e-01 4.57440421e-01 6.35512380e-01] [5.42559579e-01 4.57440421e-01 6.35512380e-01] [4.57440421e-01 9.14880842e-01 1.35512380e-01] [8.51191577e-02 5.42559579e-01 1.35512380e-01] [4.57440421e-01 5.42559579e-01 1.35512380e-01] [8.51191577e-02 5.42559579e-01 3.64487620e-01] [4.57440421e-01 9.14880842e-01 3.64487620e-01] [4.57440421e-01 5.42559579e-01 3.64487620e-01] [9.14880842e-01 4.57440421e-01 8.64487620e-01] [5.42559579e-01 8.51191577e-02 8.64487620e-01] [5.42559579e-01 4.57440421e-01 8.64487620e-01] [8.76342156e-01 7.52684313e-01 1.39079901e-01] [2.47315687e-01 1.23657844e-01 1.39079901e-01] [8.76342156e-01 1.23657844e-01 1.39079901e-01] [1.23657844e-01 2.47315687e-01 6.39079901e-01] [7.52684313e-01 8.76342156e-01 6.39079901e-01] [1.23657844e-01 8.76342156e-01 6.39079901e-01] [7.52684313e-01 8.76342156e-01 8.60920099e-01] [1.23657844e-01 2.47315687e-01 8.60920099e-01] [1.23657844e-01 8.76342156e-01 8.60920099e-01] [2.47315687e-01 1.23657844e-01 3.60920099e-01] [8.76342156e-01 7.52684313e-01 3.60920099e-01] [8.76342156e-01 1.23657844e-01 3.60920099e-01] [2.80231246e-01 9.49894422e-01 6.44848741e-02] [5.01055776e-02 3.30336824e-01 6.44848741e-02] [6.69663176e-01 7.19768754e-01 6.44848741e-02] [7.19768754e-01 5.01055776e-02 5.64484874e-01] [9.49894422e-01 6.69663176e-01 5.64484874e-01] [3.30336824e-01 2.80231246e-01 5.64484874e-01] [9.49894422e-01 2.80231246e-01 9.35515126e-01] [3.30336824e-01 5.01055776e-02 9.35515126e-01] [7.19768754e-01 6.69663176e-01 9.35515126e-01] [5.01055776e-02 7.19768754e-01 4.35515126e-01] [6.69663176e-01 9.49894422e-01 4.35515126e-01] [2.80231246e-01 3.30336824e-01 4.35515126e-01] [7.19768754e-01 5.01055776e-02 9.35515126e-01] [9.49894422e-01 6.69663176e-01 9.35515126e-01] [3.30336824e-01 2.80231246e-01 9.35515126e-01] [2.80231246e-01 9.49894422e-01 4.35515126e-01] [5.01055776e-02 3.30336824e-01 4.35515126e-01] [6.69663176e-01 7.19768754e-01 4.35515126e-01] [5.01055776e-02 7.19768754e-01 6.44848741e-02] [6.69663176e-01 9.49894422e-01 6.44848741e-02] [2.80231246e-01 3.30336824e-01 6.44848741e-02] [9.49894422e-01 2.80231246e-01 5.64484874e-01] [3.30336824e-01 5.01055776e-02 5.64484874e-01] [7.19768754e-01 6.69663176e-01 5.64484874e-01]] cellpar = Cell([[10.326201947775083, -1.2963165953468315e-17, 7.112345694801443e-38], [-5.163100973887541, 8.942753211381572, -1.1036087746132334e-37], [1.6055019799799073e-37, -9.684413453609798e-37, 16.95490725060114]]) forces = [[ 7.63681595e-31 -1.46970592e-31 5.81130531e-09] [ 1.95163074e-30 -1.02879414e-30 5.81130531e-09] [ 1.52736319e-30 -1.46970592e-30 -5.81130531e-09] [-2.75773909e-31 -1.10227944e-31 -5.81130531e-09] [-2.03648425e-30 1.17576473e-30 -4.48124963e-09] [ 1.61221670e-30 -4.40911775e-31 -4.48124963e-09] [ 1.31522941e-30 -1.10227944e-30 4.48124963e-09] [-1.86677723e-30 1.17576473e-30 4.48124963e-09] [ 4.62356914e-26 1.11867002e-09 2.78647156e-31] [-9.68796655e-10 -5.59335009e-10 -6.96617890e-32] [ 9.68796655e-10 -5.59335009e-10 4.17970734e-31] [-4.62356914e-26 -1.11867002e-09 -2.78647156e-31] [ 9.68796655e-10 5.59335009e-10 5.57294312e-31] [-9.68796655e-10 5.59335009e-10 -1.13511510e-47] [-3.96862979e-26 -1.70639705e-10 1.42726791e-48] [ 1.47778319e-10 8.53198523e-11 3.04214133e-49] [-1.47778319e-10 8.53198523e-11 -1.73148204e-48] [ 1.38369038e-26 1.70639705e-10 6.96617890e-32] [-1.47778319e-10 -8.53198523e-11 -6.96617890e-32] [ 1.47778319e-10 -8.53198523e-11 1.73148204e-48] [ 4.27805354e-26 -2.49689123e-10 -1.39451899e-09] [ 2.16237123e-10 1.24844561e-10 -1.39451899e-09] [-2.16237123e-10 1.24844561e-10 -1.39451899e-09] [ 8.91825288e-27 2.49689123e-10 -1.39451899e-09] [-2.16237123e-10 -1.24844561e-10 -1.39451899e-09] [ 2.16237123e-10 -1.24844561e-10 -1.39451899e-09] [-2.16237123e-10 -1.24844561e-10 1.39451899e-09] [-2.60976564e-26 2.49689123e-10 1.39451899e-09] [ 2.16237123e-10 -1.24844561e-10 1.39451899e-09] [ 2.16237123e-10 1.24844561e-10 1.39451899e-09] [ 3.36140203e-26 -2.49689123e-10 1.39451899e-09] [-2.16237123e-10 1.24844561e-10 1.39451899e-09] [-9.41540393e-27 3.83634017e-10 2.30598523e-09] [-3.32236804e-10 -1.91817008e-10 2.30598523e-09] [ 3.32236804e-10 -1.91817008e-10 2.30598523e-09] [ 3.52647981e-26 -3.83634017e-10 2.30598523e-09] [ 3.32236804e-10 1.91817008e-10 2.30598523e-09] [-3.32236804e-10 1.91817008e-10 2.30598523e-09] [ 3.32236804e-10 1.91817008e-10 -2.30598523e-09] [ 9.41540393e-27 -3.83634017e-10 -2.30598523e-09] [-3.32236804e-10 1.91817008e-10 -2.30598523e-09] [-3.32236804e-10 -1.91817008e-10 -2.30598523e-09] [-9.41540393e-27 3.83634017e-10 -2.30598523e-09] [ 3.32236804e-10 -1.91817008e-10 -2.30598523e-09] [ 4.00000466e-10 6.07549380e-10 -9.51603384e-10] [-7.26153430e-10 4.26358746e-11 -9.51603384e-10] [ 3.26152965e-10 -6.50185255e-10 -9.51603384e-10] [-4.00000466e-10 -6.07549380e-10 -9.51603384e-10] [ 7.26153430e-10 -4.26358746e-11 -9.51603384e-10] [-3.26152965e-10 6.50185255e-10 -9.51603384e-10] [ 3.26152965e-10 6.50185255e-10 9.51603384e-10] [ 4.00000466e-10 -6.07549380e-10 9.51603384e-10] [-7.26153430e-10 -4.26358746e-11 9.51603384e-10] [-3.26152965e-10 -6.50185255e-10 9.51603384e-10] [-4.00000466e-10 6.07549380e-10 9.51603384e-10] [ 7.26153430e-10 4.26358746e-11 9.51603384e-10] [-4.00000466e-10 -6.07549380e-10 9.51603384e-10] [ 7.26153430e-10 -4.26358746e-11 9.51603384e-10] [-3.26152965e-10 6.50185255e-10 9.51603384e-10] [ 4.00000466e-10 6.07549380e-10 9.51603384e-10] [-7.26153430e-10 4.26358746e-11 9.51603384e-10] [ 3.26152965e-10 -6.50185255e-10 9.51603384e-10] [-3.26152965e-10 -6.50185255e-10 -9.51603384e-10] [-4.00000466e-10 6.07549380e-10 -9.51603384e-10] [ 7.26153430e-10 4.26358746e-11 -9.51603384e-10] [ 3.26152965e-10 6.50185255e-10 -9.51603384e-10] [ 4.00000466e-10 -6.07549380e-10 -9.51603384e-10] [-7.26153430e-10 -4.26358746e-11 -9.51603384e-10]] stress = [1.73530399e-11 1.73530399e-11 6.55176295e-12 1.08390828e-33 3.75476841e-34 6.43360274e-27] energy per atom = -4.570700154884731 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0