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 15:38:36 -310.577494 0.2766 BFGS: 1 15:38:36 -310.591467 0.2752 BFGS: 2 15:38:36 -310.618786 0.2649 BFGS: 3 15:38:36 -310.624408 0.2597 BFGS: 4 15:38:36 -310.652830 0.2259 BFGS: 5 15:38:36 -310.670512 0.1965 BFGS: 6 15:38:36 -310.688048 0.1703 BFGS: 7 15:38:36 -310.708137 0.1641 BFGS: 8 15:38:36 -310.728805 0.1597 BFGS: 9 15:38:36 -310.748313 0.1396 BFGS: 10 15:38:36 -310.764905 0.1069 BFGS: 11 15:38:36 -310.777127 0.0898 BFGS: 12 15:38:36 -310.783242 0.0921 BFGS: 13 15:38:36 -310.788274 0.0779 BFGS: 14 15:38:36 -310.793719 0.0920 BFGS: 15 15:38:36 -310.798472 0.1022 BFGS: 16 15:38:36 -310.802752 0.0867 BFGS: 17 15:38:36 -310.805228 0.0490 BFGS: 18 15:38:37 -310.806019 0.0196 BFGS: 19 15:38:37 -310.806154 0.0178 BFGS: 20 15:38:37 -310.806181 0.0178 BFGS: 21 15:38:37 -310.806199 0.0174 BFGS: 22 15:38:37 -310.806223 0.0167 BFGS: 23 15:38:37 -310.806255 0.0159 BFGS: 24 15:38:38 -310.806301 0.0151 BFGS: 25 15:38:38 -310.806359 0.0144 BFGS: 26 15:38:38 -310.806427 0.0139 BFGS: 27 15:38:38 -310.806513 0.0135 BFGS: 28 15:38:39 -310.806642 0.0145 BFGS: 29 15:38:39 -310.806850 0.0168 BFGS: 30 15:38:39 -310.807143 0.0188 BFGS: 31 15:38:39 -310.807419 0.0139 BFGS: 32 15:38:39 -310.807557 0.0066 BFGS: 33 15:38:39 -310.807593 0.0033 BFGS: 34 15:38:39 -310.807601 0.0023 BFGS: 35 15:38:39 -310.807605 0.0015 BFGS: 36 15:38:39 -310.807607 0.0014 BFGS: 37 15:38:40 -310.807609 0.0011 BFGS: 38 15:38:40 -310.807610 0.0008 BFGS: 39 15:38:40 -310.807610 0.0003 BFGS: 40 15:38:40 -310.807611 0.0001 BFGS: 41 15:38:40 -310.807611 0.0000 BFGS: 42 15:38:40 -310.807611 0.0000 BFGS: 43 15:38:40 -310.807611 0.0000 BFGS: 44 15:38:40 -310.807611 0.0000 BFGS: 45 15:38:40 -310.807611 0.0000 BFGS: 46 15:38:40 -310.807611 0.0000 BFGS: 47 15:38:40 -310.807611 0.0000 BFGS: 48 15:38:41 -310.807611 0.0000 BFGS: 49 15:38:41 -310.807611 0.0000 BFGS: 50 15:38:41 -310.807611 0.0000 BFGS: 51 15:38:41 -310.807611 0.0000 BFGS: 52 15:38:41 -310.807611 0.0000 Minimization converged after 52 steps. Maximum force component: 5.8113315826169315e-09 eV/Angstrom Maximum stress component: 1.7353448337849087e-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 4.97714501e-36 3.17995937e-01] [2.79092930e-35 0.00000000e+00 8.17995937e-01] [1.75186976e-35 0.00000000e+00 6.82004063e-01] [0.00000000e+00 0.00000000e+00 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([[10.32620194777508, -1.496284512989675e-17, 4.372611700186985e-37], [-5.16310097388754, 8.942753211381579, 1.929771861497611e-37], [-9.900095887241488e-37, -3.059417464724385e-36, 16.95490725060114]]) forces = [[ 1.69707021e-30 -5.87882366e-31 5.81133158e-09] [-2.96987287e-30 4.40911775e-31 5.81133158e-09] [-1.78192372e-30 3.08638242e-30 -5.81133158e-09] [ 1.01824213e-30 -1.76364710e-30 -5.81133158e-09] [ 2.75773909e-31 -2.57198535e-31 -4.48126311e-09] [-7.21254840e-31 3.67426479e-31 -4.48126311e-09] [-5.51547819e-31 1.46970592e-31 4.48126311e-09] [ 5.51547819e-31 -7.34852958e-32 4.48126311e-09] [-1.50995396e-25 1.11865068e-09 5.14880936e-47] [-9.68779909e-10 -5.59325341e-10 -6.67668583e-47] [ 9.68779909e-10 -5.59325341e-10 1.52787648e-47] [ 1.81060851e-25 -1.11865068e-09 -5.14880936e-47] [ 9.68779909e-10 5.59325341e-10 6.67668583e-47] [-9.68779909e-10 5.59325341e-10 -1.52787648e-47] [-2.89885416e-26 -1.70648310e-10 -1.39323578e-31] [ 1.47785772e-10 8.53241550e-11 1.39323578e-31] [-1.47785772e-10 8.53241550e-11 -2.33075027e-48] [ 4.56714206e-26 1.70648310e-10 -5.22463417e-32] [-1.47785772e-10 -8.53241550e-11 6.96617890e-32] [ 1.47785772e-10 -8.53241550e-11 3.48308945e-32] [-8.62226651e-27 -2.49695649e-10 -1.39451148e-09] [ 2.16242775e-10 1.24847825e-10 -1.39451148e-09] [-2.16242775e-10 1.24847825e-10 -1.39451148e-09] [ 4.19880245e-26 2.49695649e-10 -1.39451148e-09] [-2.16242775e-10 -1.24847825e-10 -1.39451148e-09] [ 2.16242775e-10 -1.24847825e-10 -1.39451148e-09] [-2.16242775e-10 -1.24847825e-10 1.39451148e-09] [ 4.19880245e-26 2.49695649e-10 1.39451148e-09] [ 2.16242775e-10 -1.24847825e-10 1.39451148e-09] [ 2.16242775e-10 1.24847825e-10 1.39451148e-09] [ 4.30765218e-26 -2.49695649e-10 1.39451148e-09] [-2.16242775e-10 1.24847825e-10 1.39451148e-09] [ 6.46123298e-27 3.83655788e-10 2.30598720e-09] [-3.32255659e-10 -1.91827894e-10 2.30598720e-09] [ 3.32255659e-10 -1.91827894e-10 2.30598720e-09] [-6.46123298e-27 -3.83655788e-10 2.30598720e-09] [ 3.32255659e-10 1.91827894e-10 2.30598720e-09] [-3.32255659e-10 1.91827894e-10 2.30598720e-09] [ 3.32255659e-10 1.91827894e-10 -2.30598720e-09] [-3.23106271e-26 -3.83655788e-10 -2.30598720e-09] [-3.32255659e-10 1.91827894e-10 -2.30598720e-09] [-3.32255659e-10 -1.91827894e-10 -2.30598720e-09] [-1.18717973e-26 3.83655788e-10 -2.30598720e-09] [ 3.32255659e-10 -1.91827894e-10 -2.30598720e-09] [ 3.99994698e-10 6.07562716e-10 -9.51613323e-10] [-7.26162095e-10 4.26242118e-11 -9.51613323e-10] [ 3.26167397e-10 -6.50186928e-10 -9.51613323e-10] [-3.99994698e-10 -6.07562716e-10 -9.51613323e-10] [ 7.26162095e-10 -4.26242118e-11 -9.51613323e-10] [-3.26167397e-10 6.50186928e-10 -9.51613323e-10] [ 3.26167397e-10 6.50186928e-10 9.51613323e-10] [ 3.99994698e-10 -6.07562716e-10 9.51613323e-10] [-7.26162095e-10 -4.26242118e-11 9.51613323e-10] [-3.26167397e-10 -6.50186928e-10 9.51613323e-10] [-3.99994698e-10 6.07562716e-10 9.51613323e-10] [ 7.26162095e-10 4.26242118e-11 9.51613323e-10] [-3.99994698e-10 -6.07562716e-10 9.51613323e-10] [ 7.26162095e-10 -4.26242118e-11 9.51613323e-10] [-3.26167397e-10 6.50186928e-10 9.51613323e-10] [ 3.99994698e-10 6.07562716e-10 9.51613323e-10] [-7.26162095e-10 4.26242118e-11 9.51613323e-10] [ 3.26167397e-10 -6.50186928e-10 9.51613323e-10] [-3.26167397e-10 -6.50186928e-10 -9.51613323e-10] [-3.99994698e-10 6.07562716e-10 -9.51613323e-10] [ 7.26162095e-10 4.26242118e-11 -9.51613323e-10] [ 3.26167397e-10 6.50186928e-10 -9.51613323e-10] [ 3.99994698e-10 -6.07562716e-10 -9.51613323e-10] [-7.26162095e-10 -4.26242118e-11 -9.51613323e-10]] stress = [1.73534483e-11 1.73534483e-11 6.55227094e-12 4.33563310e-34 1.09201245e-48 1.41364453e-27] energy per atom = -4.57070015488473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0