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 15:46:41 -311.360166 0.317264 BFGS: 1 15:46:41 -311.397005 0.313335 BFGS: 2 15:46:41 -311.484885 0.285893 BFGS: 3 15:46:41 -311.492261 0.280062 BFGS: 4 15:46:43 -311.516832 0.251557 BFGS: 5 15:46:44 -311.526023 0.240889 BFGS: 6 15:46:45 -311.550689 0.213811 BFGS: 7 15:46:46 -311.572869 0.188594 BFGS: 8 15:46:47 -311.593827 0.168138 BFGS: 9 15:46:48 -311.613136 0.163260 BFGS: 10 15:46:49 -311.630211 0.142721 BFGS: 11 15:46:49 -311.645059 0.150463 BFGS: 12 15:46:50 -311.658590 0.129722 BFGS: 13 15:46:52 -311.672270 0.114054 BFGS: 14 15:46:53 -311.686946 0.135169 BFGS: 15 15:46:55 -311.697083 0.115530 BFGS: 16 15:46:56 -311.702146 0.065168 BFGS: 17 15:46:57 -311.703713 0.036720 BFGS: 18 15:46:58 -311.704478 0.033428 BFGS: 19 15:46:59 -311.705147 0.031149 BFGS: 20 15:46:59 -311.705588 0.027275 BFGS: 21 15:47:00 -311.705760 0.017188 BFGS: 22 15:47:01 -311.705801 0.016442 BFGS: 23 15:47:02 -311.705814 0.015644 BFGS: 24 15:47:04 -311.705827 0.014810 BFGS: 25 15:47:06 -311.705849 0.013738 BFGS: 26 15:47:07 -311.705890 0.012451 BFGS: 27 15:47:07 -311.705959 0.010997 BFGS: 28 15:47:08 -311.706064 0.013103 BFGS: 29 15:47:10 -311.706198 0.012741 BFGS: 30 15:47:11 -311.706330 0.011912 BFGS: 31 15:47:13 -311.706432 0.009595 BFGS: 32 15:47:14 -311.706501 0.010593 BFGS: 33 15:47:16 -311.706548 0.008422 BFGS: 34 15:47:19 -311.706575 0.003799 BFGS: 35 15:47:21 -311.706586 0.001541 BFGS: 36 15:47:22 -311.706588 0.000510 BFGS: 37 15:47:24 -311.706588 0.000187 BFGS: 38 15:47:26 -311.706588 0.000099 BFGS: 39 15:47:28 -311.706588 0.000054 BFGS: 40 15:47:29 -311.706588 0.000015 BFGS: 41 15:47:29 -311.706588 0.000006 BFGS: 42 15:47:29 -311.706588 0.000002 BFGS: 43 15:47:29 -311.706588 0.000001 BFGS: 44 15:47:30 -311.706588 0.000000 BFGS: 45 15:47:32 -311.706588 0.000000 BFGS: 46 15:47:32 -311.706588 0.000000 BFGS: 47 15:47:33 -311.706588 0.000000 BFGS: 48 15:47:33 -311.706588 0.000000 Minimization converged after 48 steps. Maximum force component: 7.041170632660078e-09 eV/Angstrom Maximum stress component: 2.6652604407280896e-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 5.89110425e-35 3.17691239e-01] [2.63752844e-35 0.00000000e+00 8.17691239e-01] [8.63547117e-36 0.00000000e+00 6.82308761e-01] [0.00000000e+00 2.68457744e-35 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([[10.321951522209462, 1.4268235116516453e-17, -3.004693649317237e-38], [-5.160975761104731, 8.939072234864838, -1.0527379487327545e-37], [-1.957272992798995e-37, 3.150973167612819e-36, 16.93235950879834]]) forces = [[-1.69637167e-30 1.46910096e-30 7.04117063e-09] [ 1.08143694e-30 -1.87310373e-30 7.04117063e-09] [ 1.84480419e-30 -8.44733053e-31 -7.04117063e-09] [-1.86600884e-30 1.17528077e-30 -7.04117063e-09] [-3.39274334e-31 -2.93820192e-31 2.65305484e-09] [-1.16625552e-31 2.02001382e-31 2.65305484e-09] [ 6.78548668e-31 -2.93820192e-31 -2.65305484e-09] [ 1.69637167e-31 -2.93820192e-31 -2.65305484e-09] [-3.40514555e-25 1.62393911e-09 -1.39138296e-31] [-1.40637252e-09 -8.11969555e-10 1.39138296e-31] [ 1.40637252e-09 -8.11969555e-10 -2.78276593e-31] [ 2.80493515e-25 -1.62393911e-09 2.18541058e-47] [ 1.40637252e-09 8.11969555e-10 -1.50209673e-47] [-1.40637252e-09 8.11969555e-10 -6.83313851e-48] [ 7.18258852e-26 -1.90336985e-09 -9.56575787e-32] [ 1.64836664e-09 9.51684925e-10 -1.04353722e-31] [-1.64836664e-09 9.51684925e-10 -2.30991312e-32] [-2.78621038e-25 1.90336985e-09 1.39138296e-31] [-1.64836664e-09 -9.51684925e-10 -1.39138296e-31] [ 1.64836664e-09 -9.51684925e-10 -1.39138296e-31] [-1.97370917e-25 1.81084074e-09 1.02986368e-09] [-1.56823408e-09 -9.05420369e-10 1.02986368e-09] [ 1.56823408e-09 -9.05420369e-10 1.02986368e-09] [ 1.97370917e-25 -1.81084074e-09 1.02986368e-09] [ 1.56823408e-09 9.05420369e-10 1.02986368e-09] [-1.56823408e-09 9.05420369e-10 1.02986368e-09] [ 1.56823408e-09 9.05420369e-10 -1.02986368e-09] [ 1.97370917e-25 -1.81084074e-09 -1.02986368e-09] [-1.56823408e-09 9.05420369e-10 -1.02986368e-09] [-1.56823408e-09 -9.05420369e-10 -1.02986368e-09] [-1.97370917e-25 1.81084074e-09 -1.02986368e-09] [ 1.56823408e-09 -9.05420369e-10 -1.02986368e-09] [-4.31703270e-26 2.12829767e-09 6.56760952e-10] [-1.84315985e-09 -1.06414883e-09 6.56760952e-10] [ 1.84315985e-09 -1.06414883e-09 6.56760952e-10] [-4.90462059e-25 -2.12829767e-09 6.56760952e-10] [ 1.84315985e-09 1.06414883e-09 6.56760952e-10] [-1.84315985e-09 1.06414883e-09 6.56760952e-10] [ 1.84315985e-09 1.06414883e-09 -6.56760952e-10] [-2.23645866e-25 -2.12829767e-09 -6.56760952e-10] [-1.84315985e-09 1.06414883e-09 -6.56760952e-10] [-1.84315985e-09 -1.06414883e-09 -6.56760952e-10] [ 2.23645866e-25 2.12829767e-09 -6.56760952e-10] [ 1.84315985e-09 -1.06414883e-09 -6.56760952e-10] [ 1.96900396e-10 8.01203747e-10 -4.27291580e-10] [-7.92312996e-10 -2.30081129e-10 -4.27291580e-10] [ 5.95412600e-10 -5.71122618e-10 -4.27291580e-10] [-1.96900396e-10 -8.01203747e-10 -4.27291580e-10] [ 7.92312996e-10 2.30081129e-10 -4.27291580e-10] [-5.95412600e-10 5.71122618e-10 -4.27291580e-10] [ 5.95412600e-10 5.71122618e-10 4.27291580e-10] [ 1.96900396e-10 -8.01203747e-10 4.27291580e-10] [-7.92312996e-10 2.30081129e-10 4.27291580e-10] [-5.95412600e-10 -5.71122618e-10 4.27291580e-10] [-1.96900396e-10 8.01203747e-10 4.27291580e-10] [ 7.92312996e-10 -2.30081129e-10 4.27291580e-10] [-1.96900396e-10 -8.01203747e-10 4.27291580e-10] [ 7.92312996e-10 2.30081129e-10 4.27291580e-10] [-5.95412600e-10 5.71122618e-10 4.27291580e-10] [ 1.96900396e-10 8.01203747e-10 4.27291580e-10] [-7.92312996e-10 -2.30081129e-10 4.27291580e-10] [ 5.95412600e-10 -5.71122618e-10 4.27291580e-10] [-5.95412600e-10 -5.71122618e-10 -4.27291580e-10] [-1.96900396e-10 8.01203747e-10 -4.27291580e-10] [ 7.92312996e-10 -2.30081129e-10 -4.27291580e-10] [ 5.95412600e-10 5.71122618e-10 -4.27291580e-10] [ 1.96900396e-10 -8.01203747e-10 -4.27291580e-10] [-7.92312996e-10 2.30081129e-10 -4.27291580e-10]] stress = [-1.36013680e-11 -1.36013680e-11 -2.66526044e-11 3.80029502e-34 6.58230406e-34 -3.02952800e-27] energy per atom = -4.583920412910615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0