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_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== 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 15:39:27 -311.360166 0.3173 BFGS: 1 15:39:28 -311.397005 0.3133 BFGS: 2 15:39:28 -311.484885 0.2859 BFGS: 3 15:39:28 -311.492261 0.2801 BFGS: 4 15:39:28 -311.516832 0.2516 BFGS: 5 15:39:28 -311.526023 0.2409 BFGS: 6 15:39:28 -311.550689 0.2138 BFGS: 7 15:39:28 -311.572869 0.1886 BFGS: 8 15:39:28 -311.593827 0.1681 BFGS: 9 15:39:28 -311.613136 0.1633 BFGS: 10 15:39:28 -311.630211 0.1427 BFGS: 11 15:39:28 -311.645059 0.1505 BFGS: 12 15:39:29 -311.658590 0.1297 BFGS: 13 15:39:29 -311.672270 0.1141 BFGS: 14 15:39:29 -311.686946 0.1352 BFGS: 15 15:39:29 -311.697083 0.1155 BFGS: 16 15:39:29 -311.702146 0.0652 BFGS: 17 15:39:29 -311.703713 0.0367 BFGS: 18 15:39:29 -311.704478 0.0334 BFGS: 19 15:39:29 -311.705147 0.0311 BFGS: 20 15:39:29 -311.705588 0.0273 BFGS: 21 15:39:29 -311.705760 0.0172 BFGS: 22 15:39:29 -311.705801 0.0164 BFGS: 23 15:39:30 -311.705814 0.0156 BFGS: 24 15:39:30 -311.705827 0.0148 BFGS: 25 15:39:30 -311.705849 0.0137 BFGS: 26 15:39:30 -311.705890 0.0125 BFGS: 27 15:39:30 -311.705959 0.0110 BFGS: 28 15:39:30 -311.706064 0.0131 BFGS: 29 15:39:30 -311.706198 0.0127 BFGS: 30 15:39:30 -311.706330 0.0119 BFGS: 31 15:39:31 -311.706432 0.0096 BFGS: 32 15:39:31 -311.706501 0.0106 BFGS: 33 15:39:31 -311.706548 0.0084 BFGS: 34 15:39:31 -311.706575 0.0038 BFGS: 35 15:39:31 -311.706586 0.0015 BFGS: 36 15:39:31 -311.706588 0.0005 BFGS: 37 15:39:31 -311.706588 0.0002 BFGS: 38 15:39:32 -311.706588 0.0001 BFGS: 39 15:39:32 -311.706588 0.0001 BFGS: 40 15:39:32 -311.706588 0.0000 BFGS: 41 15:39:32 -311.706588 0.0000 BFGS: 42 15:39:32 -311.706588 0.0000 BFGS: 43 15:39:32 -311.706588 0.0000 BFGS: 44 15:39:32 -311.706588 0.0000 BFGS: 45 15:39:32 -311.706588 0.0000 BFGS: 46 15:39:32 -311.706588 0.0000 BFGS: 47 15:39:33 -311.706588 0.0000 BFGS: 48 15:39:33 -311.706588 0.0000 Minimization converged after 48 steps. Maximum force component: 7.0411614039311835e-09 eV/Angstrom Maximum stress component: 2.6652268425324187e-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 4.77721142e-35 3.17691239e-01] [5.15274957e-35 4.93860617e-35 8.17691239e-01] [0.00000000e+00 0.00000000e+00 6.82308761e-01] [0.00000000e+00 0.00000000e+00 1.82308761e-01] [3.33333333e-01 6.66666667e-01 3.19273183e-01] [6.66666667e-01 3.33333333e-01 8.19273183e-01] [6.66666667e-01 3.33333333e-01 6.80726817e-01] [3.33333333e-01 6.66666667e-01 1.80726817e-01] [5.33603618e-01 6.72072358e-02 2.50000000e-01] [9.32792764e-01 4.66396382e-01 2.50000000e-01] [5.33603618e-01 4.66396382e-01 2.50000000e-01] [4.66396382e-01 9.32792764e-01 7.50000000e-01] [6.72072358e-02 5.33603618e-01 7.50000000e-01] [4.66396382e-01 5.33603618e-01 7.50000000e-01] [7.97793489e-01 5.95586978e-01 2.50000000e-01] [4.04413022e-01 2.02206511e-01 2.50000000e-01] [7.97793489e-01 2.02206511e-01 2.50000000e-01] [2.02206511e-01 4.04413022e-01 7.50000000e-01] [5.95586978e-01 7.97793489e-01 7.50000000e-01] [2.02206511e-01 7.97793489e-01 7.50000000e-01] [5.42719123e-01 8.54382469e-02 6.35535754e-01] [9.14561753e-01 4.57280877e-01 6.35535754e-01] [5.42719123e-01 4.57280877e-01 6.35535754e-01] [4.57280877e-01 9.14561753e-01 1.35535754e-01] [8.54382469e-02 5.42719123e-01 1.35535754e-01] [4.57280877e-01 5.42719123e-01 1.35535754e-01] [8.54382469e-02 5.42719123e-01 3.64464246e-01] [4.57280877e-01 9.14561753e-01 3.64464246e-01] [4.57280877e-01 5.42719123e-01 3.64464246e-01] [9.14561753e-01 4.57280877e-01 8.64464246e-01] [5.42719123e-01 8.54382469e-02 8.64464246e-01] [5.42719123e-01 4.57280877e-01 8.64464246e-01] [8.76999387e-01 7.53998774e-01 1.39456614e-01] [2.46001226e-01 1.23000613e-01 1.39456614e-01] [8.76999387e-01 1.23000613e-01 1.39456614e-01] [1.23000613e-01 2.46001226e-01 6.39456614e-01] [7.53998774e-01 8.76999387e-01 6.39456614e-01] [1.23000613e-01 8.76999387e-01 6.39456614e-01] [7.53998774e-01 8.76999387e-01 8.60543386e-01] [1.23000613e-01 2.46001226e-01 8.60543386e-01] [1.23000613e-01 8.76999387e-01 8.60543386e-01] [2.46001226e-01 1.23000613e-01 3.60543386e-01] [8.76999387e-01 7.53998774e-01 3.60543386e-01] [8.76999387e-01 1.23000613e-01 3.60543386e-01] [2.79693276e-01 9.50757108e-01 6.49807362e-02] [4.92428924e-02 3.28936169e-01 6.49807362e-02] [6.71063831e-01 7.20306724e-01 6.49807362e-02] [7.20306724e-01 4.92428924e-02 5.64980736e-01] [9.50757108e-01 6.71063831e-01 5.64980736e-01] [3.28936169e-01 2.79693276e-01 5.64980736e-01] [9.50757108e-01 2.79693276e-01 9.35019264e-01] [3.28936169e-01 4.92428924e-02 9.35019264e-01] [7.20306724e-01 6.71063831e-01 9.35019264e-01] [4.92428924e-02 7.20306724e-01 4.35019264e-01] [6.71063831e-01 9.50757108e-01 4.35019264e-01] [2.79693276e-01 3.28936169e-01 4.35019264e-01] [7.20306724e-01 4.92428924e-02 9.35019264e-01] [9.50757108e-01 6.71063831e-01 9.35019264e-01] [3.28936169e-01 2.79693276e-01 9.35019264e-01] [2.79693276e-01 9.50757108e-01 4.35019264e-01] [4.92428924e-02 3.28936169e-01 4.35019264e-01] [6.71063831e-01 7.20306724e-01 4.35019264e-01] [4.92428924e-02 7.20306724e-01 6.49807362e-02] [6.71063831e-01 9.50757108e-01 6.49807362e-02] [2.79693276e-01 3.28936169e-01 6.49807362e-02] [9.50757108e-01 2.79693276e-01 5.64980736e-01] [3.28936169e-01 4.92428924e-02 5.64980736e-01] [7.20306724e-01 6.71063831e-01 5.64980736e-01]] cellpar = Cell([[10.321951522209456, -7.456916291313847e-18, -3.827661991583178e-38], [-5.160975761104728, 8.939072234864845, -2.1531188697780234e-37], [-6.868300493153022e-37, 3.44670192972882e-36, 16.93235950879834]]) forces = [[-2.85611774e-46 1.43327837e-45 7.04116140e-09] [-5.51320793e-31 -2.20365144e-31 7.04116140e-09] [ 7.20957960e-31 -7.34550481e-32 -7.04116140e-09] [-1.69637167e-31 2.93820192e-31 -7.04116140e-09] [ 6.36139377e-32 1.10182572e-31 2.65306726e-09] [-4.24092918e-31 1.46910096e-31 2.65306726e-09] [-5.08911501e-31 -5.39683012e-46 -2.65306726e-09] [ 8.48185836e-32 -1.46910096e-31 -2.65306726e-09] [-2.37285970e-25 1.62392169e-09 -4.25915296e-47] [-1.40635744e-09 -8.11960844e-10 2.65109229e-47] [ 1.40635744e-09 -8.11960844e-10 1.60806067e-47] [-1.62938320e-25 -1.62392169e-09 4.25915296e-47] [ 1.40635744e-09 8.11960844e-10 -2.65109229e-47] [-1.40635744e-09 8.11960844e-10 -2.78276593e-31] [ 4.38271027e-25 -1.90335742e-09 -2.08707445e-31] [ 1.64835588e-09 9.51678712e-10 -1.04353722e-31] [-1.64835588e-09 9.51678712e-10 -6.95691482e-32] [-2.31475874e-25 1.90335742e-09 -1.39138296e-31] [-1.64835588e-09 -9.51678712e-10 1.39138296e-31] [ 1.64835588e-09 -9.51678712e-10 1.39138296e-31] [ 4.26680810e-26 1.81083162e-09 1.02988192e-09] [-1.56822618e-09 -9.05415810e-10 1.02988192e-09] [ 1.56822618e-09 -9.05415810e-10 1.02988192e-09] [ 2.24148112e-25 -1.81083162e-09 1.02988192e-09] [ 1.56822618e-09 9.05415810e-10 1.02988192e-09] [-1.56822618e-09 9.05415810e-10 1.02988192e-09] [ 1.56822618e-09 9.05415810e-10 -1.02988192e-09] [-4.26680810e-26 -1.81083162e-09 -1.02988192e-09] [-1.56822618e-09 9.05415810e-10 -1.02988192e-09] [-1.56822618e-09 -9.05415810e-10 -1.02988192e-09] [ 2.49463234e-25 1.81083162e-09 -1.02988192e-09] [ 1.56822618e-09 -9.05415810e-10 -1.02988192e-09] [ 1.97489492e-25 2.12830392e-09 6.56764313e-10] [-1.84316526e-09 -1.06415196e-09 6.56764313e-10] [ 1.84316526e-09 -1.06415196e-09 6.56764313e-10] [ 6.93267016e-26 -2.12830392e-09 6.56764313e-10] [ 1.84316526e-09 1.06415196e-09 6.56764313e-10] [-1.84316526e-09 1.06415196e-09 6.56764313e-10] [ 1.84316526e-09 1.06415196e-09 -6.56764313e-10] [ 9.30566157e-27 -2.12830392e-09 -6.56764313e-10] [-1.84316526e-09 1.06415196e-09 -6.56764313e-10] [-1.84316526e-09 -1.06415196e-09 -6.56764313e-10] [ 1.97489492e-25 2.12830392e-09 -6.56764313e-10] [ 1.84316526e-09 -1.06415196e-09 -6.56764313e-10] [ 1.96893078e-10 8.01227089e-10 -4.27306372e-10] [-7.92329552e-10 -2.30099137e-10 -4.27306372e-10] [ 5.95436474e-10 -5.71127951e-10 -4.27306372e-10] [-1.96893078e-10 -8.01227089e-10 -4.27306372e-10] [ 7.92329552e-10 2.30099137e-10 -4.27306372e-10] [-5.95436474e-10 5.71127951e-10 -4.27306372e-10] [ 5.95436474e-10 5.71127951e-10 4.27306372e-10] [ 1.96893078e-10 -8.01227089e-10 4.27306372e-10] [-7.92329552e-10 2.30099137e-10 4.27306372e-10] [-5.95436474e-10 -5.71127951e-10 4.27306372e-10] [-1.96893078e-10 8.01227089e-10 4.27306372e-10] [ 7.92329552e-10 -2.30099137e-10 4.27306372e-10] [-1.96893078e-10 -8.01227089e-10 4.27306372e-10] [ 7.92329552e-10 2.30099137e-10 4.27306372e-10] [-5.95436474e-10 5.71127951e-10 4.27306372e-10] [ 1.96893078e-10 8.01227089e-10 4.27306372e-10] [-7.92329552e-10 -2.30099137e-10 4.27306372e-10] [ 5.95436474e-10 -5.71127951e-10 4.27306372e-10] [-5.95436474e-10 -5.71127951e-10 -4.27306372e-10] [-1.96893078e-10 8.01227089e-10 -4.27306372e-10] [ 7.92329552e-10 -2.30099137e-10 -4.27306372e-10] [ 5.95436474e-10 5.71127951e-10 -4.27306372e-10] [ 1.96893078e-10 -8.01227089e-10 -4.27306372e-10] [-7.92329552e-10 2.30099137e-10 -4.27306372e-10]] stress = [-1.36012027e-11 -1.36012027e-11 -2.66522684e-11 -5.64615261e-33 -1.55166489e-47 -1.01433507e-27] energy per atom = -4.583920412910617 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0