element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 18:16:48 -371.197484 0.8199 BFGS: 1 18:16:48 -371.575347 0.4359 BFGS: 2 18:16:48 -371.794061 0.2716 BFGS: 3 18:16:48 -371.848743 0.2212 BFGS: 4 18:16:48 -371.975247 0.1844 BFGS: 5 18:16:48 -372.000627 0.1373 BFGS: 6 18:16:48 -372.037450 0.1286 BFGS: 7 18:16:48 -372.068429 0.1320 BFGS: 8 18:16:48 -372.102461 0.2638 BFGS: 9 18:16:48 -372.135761 0.3297 BFGS: 10 18:16:49 -372.175472 0.3106 BFGS: 11 18:16:49 -372.209114 0.1887 BFGS: 12 18:16:49 -372.224634 0.0567 BFGS: 13 18:16:49 -372.227175 0.0295 BFGS: 14 18:16:49 -372.227422 0.0284 BFGS: 15 18:16:49 -372.227502 0.0280 BFGS: 16 18:16:49 -372.227600 0.0274 BFGS: 17 18:16:49 -372.227758 0.0263 BFGS: 18 18:16:49 -372.228065 0.0236 BFGS: 19 18:16:49 -372.228599 0.0215 BFGS: 20 18:16:49 -372.229309 0.0249 BFGS: 21 18:16:49 -372.229864 0.0177 BFGS: 22 18:16:49 -372.230070 0.0081 BFGS: 23 18:16:49 -372.230105 0.0030 BFGS: 24 18:16:49 -372.230109 0.0008 BFGS: 25 18:16:49 -372.230110 0.0002 BFGS: 26 18:16:49 -372.230110 0.0000 BFGS: 27 18:16:50 -372.230110 0.0000 BFGS: 28 18:16:50 -372.230110 0.0000 BFGS: 29 18:16:50 -372.230110 0.0000 BFGS: 30 18:16:50 -372.230110 0.0000 BFGS: 31 18:16:50 -372.230110 0.0000 BFGS: 32 18:16:50 -372.230110 0.0000 Minimization converged after 32 steps. Maximum force component: 2.9403412943734374e-09 eV/Angstrom Maximum stress component: 6.652978339454871e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.11153291e-36 3.28780441e-49 3.28780441e-49] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.07520539e-01 1.07520539e-01 1.07520539e-01] [8.92479461e-01 8.92479461e-01 1.07520539e-01] [8.92479461e-01 1.07520539e-01 8.92479461e-01] [1.07520539e-01 8.92479461e-01 8.92479461e-01] [6.07520539e-01 6.07520539e-01 6.07520539e-01] [3.92479461e-01 3.92479461e-01 6.07520539e-01] [3.92479461e-01 6.07520539e-01 3.92479461e-01] [6.07520539e-01 3.92479461e-01 3.92479461e-01] [6.73352290e-02 6.73352290e-02 2.87600327e-01] [9.32664771e-01 9.32664771e-01 2.87600327e-01] [9.32664771e-01 6.73352290e-02 7.12399673e-01] [6.73352290e-02 9.32664771e-01 7.12399673e-01] [2.87600327e-01 6.73352290e-02 6.73352290e-02] [2.87600327e-01 9.32664771e-01 9.32664771e-01] [7.12399673e-01 9.32664771e-01 6.73352290e-02] [7.12399673e-01 6.73352290e-02 9.32664771e-01] [6.73352290e-02 2.87600327e-01 6.73352290e-02] [9.32664771e-01 2.87600327e-01 9.32664771e-01] [6.73352290e-02 7.12399673e-01 9.32664771e-01] [9.32664771e-01 7.12399673e-01 6.73352290e-02] [5.67335229e-01 5.67335229e-01 7.87600327e-01] [4.32664771e-01 4.32664771e-01 7.87600327e-01] [4.32664771e-01 5.67335229e-01 2.12399673e-01] [5.67335229e-01 4.32664771e-01 2.12399673e-01] [7.87600327e-01 5.67335229e-01 5.67335229e-01] [7.87600327e-01 4.32664771e-01 4.32664771e-01] [2.12399673e-01 4.32664771e-01 5.67335229e-01] [2.12399673e-01 5.67335229e-01 4.32664771e-01] [5.67335229e-01 7.87600327e-01 5.67335229e-01] [4.32664771e-01 7.87600327e-01 4.32664771e-01] [5.67335229e-01 2.12399673e-01 4.32664771e-01] [4.32664771e-01 2.12399673e-01 5.67335229e-01] [5.15406252e-01 8.65886781e-01 7.33047479e-01] [4.84593748e-01 1.34113219e-01 7.33047479e-01] [4.84593748e-01 8.65886781e-01 2.66952521e-01] [5.15406252e-01 1.34113219e-01 2.66952521e-01] [7.33047479e-01 5.15406252e-01 8.65886781e-01] [7.33047479e-01 4.84593748e-01 1.34113219e-01] [2.66952521e-01 4.84593748e-01 8.65886781e-01] [2.66952521e-01 5.15406252e-01 1.34113219e-01] [8.65886781e-01 7.33047479e-01 5.15406252e-01] [1.34113219e-01 7.33047479e-01 4.84593748e-01] [8.65886781e-01 2.66952521e-01 4.84593748e-01] [1.34113219e-01 2.66952521e-01 5.15406252e-01] [8.65886781e-01 5.15406252e-01 7.33047479e-01] [1.34113219e-01 4.84593748e-01 7.33047479e-01] [8.65886781e-01 4.84593748e-01 2.66952521e-01] [1.34113219e-01 5.15406252e-01 2.66952521e-01] [5.15406252e-01 7.33047479e-01 8.65886781e-01] [4.84593748e-01 7.33047479e-01 1.34113219e-01] [4.84593748e-01 2.66952521e-01 8.65886781e-01] [5.15406252e-01 2.66952521e-01 1.34113219e-01] [7.33047479e-01 8.65886781e-01 5.15406252e-01] [7.33047479e-01 1.34113219e-01 4.84593748e-01] [2.66952521e-01 8.65886781e-01 4.84593748e-01] [2.66952521e-01 1.34113219e-01 5.15406252e-01] [1.54062524e-02 3.65886781e-01 2.33047479e-01] [9.84593748e-01 6.34113219e-01 2.33047479e-01] [9.84593748e-01 3.65886781e-01 7.66952521e-01] [1.54062524e-02 6.34113219e-01 7.66952521e-01] [2.33047479e-01 1.54062524e-02 3.65886781e-01] [2.33047479e-01 9.84593748e-01 6.34113219e-01] [7.66952521e-01 9.84593748e-01 3.65886781e-01] [7.66952521e-01 1.54062524e-02 6.34113219e-01] [3.65886781e-01 2.33047479e-01 1.54062524e-02] [6.34113219e-01 2.33047479e-01 9.84593748e-01] [3.65886781e-01 7.66952521e-01 9.84593748e-01] [6.34113219e-01 7.66952521e-01 1.54062524e-02] [3.65886781e-01 1.54062524e-02 2.33047479e-01] [6.34113219e-01 9.84593748e-01 2.33047479e-01] [3.65886781e-01 9.84593748e-01 7.66952521e-01] [6.34113219e-01 1.54062524e-02 7.66952521e-01] [1.54062524e-02 2.33047479e-01 3.65886781e-01] [9.84593748e-01 2.33047479e-01 6.34113219e-01] [9.84593748e-01 7.66952521e-01 3.65886781e-01] [1.54062524e-02 7.66952521e-01 6.34113219e-01] [2.33047479e-01 3.65886781e-01 1.54062524e-02] [2.33047479e-01 6.34113219e-01 9.84593748e-01] [7.66952521e-01 3.65886781e-01 9.84593748e-01] [7.66952521e-01 6.34113219e-01 1.54062524e-02]] cellpar = Cell([[12.486650921440376, 1.3606726882041445e-32, 7.64600235423406e-33], [4.466368156353832e-32, 12.486650921440376, 5.301415331025216e-19], [-7.743251876296356e-33, 5.301415331027253e-19, 12.486650921440376]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.41269011e-09 1.41269011e-09 1.41269011e-09] [-1.41269011e-09 -1.41269011e-09 1.41269011e-09] [-1.41269011e-09 1.41269011e-09 -1.41269011e-09] [ 1.41269011e-09 -1.41269011e-09 -1.41269011e-09] [ 1.41269011e-09 1.41269011e-09 1.41269011e-09] [-1.41269011e-09 -1.41269011e-09 1.41269011e-09] [-1.41269011e-09 1.41269011e-09 -1.41269011e-09] [ 1.41269011e-09 -1.41269011e-09 -1.41269011e-09] [-1.14705610e-09 -1.14705610e-09 1.86866174e-09] [ 1.14705610e-09 1.14705610e-09 1.86866174e-09] [ 1.14705610e-09 -1.14705610e-09 -1.86866174e-09] [-1.14705610e-09 1.14705610e-09 -1.86866174e-09] [ 1.86866174e-09 -1.14705610e-09 -1.14705610e-09] [ 1.86866174e-09 1.14705610e-09 1.14705610e-09] [-1.86866174e-09 1.14705610e-09 -1.14705610e-09] [-1.86866174e-09 -1.14705610e-09 1.14705610e-09] [-1.14705610e-09 1.86866174e-09 -1.14705610e-09] [ 1.14705610e-09 1.86866174e-09 1.14705610e-09] [-1.14705610e-09 -1.86866174e-09 1.14705610e-09] [ 1.14705610e-09 -1.86866174e-09 -1.14705610e-09] [-1.14705610e-09 -1.14705610e-09 1.86866174e-09] [ 1.14705610e-09 1.14705610e-09 1.86866174e-09] [ 1.14705610e-09 -1.14705610e-09 -1.86866174e-09] [-1.14705610e-09 1.14705610e-09 -1.86866174e-09] [ 1.86866174e-09 -1.14705610e-09 -1.14705610e-09] [ 1.86866174e-09 1.14705610e-09 1.14705610e-09] [-1.86866174e-09 1.14705610e-09 -1.14705610e-09] [-1.86866174e-09 -1.14705610e-09 1.14705610e-09] [-1.14705610e-09 1.86866174e-09 -1.14705610e-09] [ 1.14705610e-09 1.86866174e-09 1.14705610e-09] [-1.14705610e-09 -1.86866174e-09 1.14705610e-09] [ 1.14705610e-09 -1.86866174e-09 -1.14705610e-09] [ 8.81108371e-10 -2.94034129e-09 -8.19136780e-10] [-8.81108371e-10 2.94034129e-09 -8.19136780e-10] [-8.81108371e-10 -2.94034129e-09 8.19136780e-10] [ 8.81108371e-10 2.94034129e-09 8.19136780e-10] [-8.19136780e-10 8.81108371e-10 -2.94034129e-09] [-8.19136780e-10 -8.81108371e-10 2.94034129e-09] [ 8.19136780e-10 -8.81108371e-10 -2.94034129e-09] [ 8.19136780e-10 8.81108371e-10 2.94034129e-09] [-2.94034129e-09 -8.19136780e-10 8.81108371e-10] [ 2.94034129e-09 -8.19136780e-10 -8.81108371e-10] [-2.94034129e-09 8.19136780e-10 -8.81108371e-10] [ 2.94034129e-09 8.19136780e-10 8.81108371e-10] [-2.94034129e-09 8.81108371e-10 -8.19136780e-10] [ 2.94034129e-09 -8.81108371e-10 -8.19136780e-10] [-2.94034129e-09 -8.81108371e-10 8.19136780e-10] [ 2.94034129e-09 8.81108371e-10 8.19136780e-10] [ 8.81108371e-10 -8.19136780e-10 -2.94034129e-09] [-8.81108371e-10 -8.19136780e-10 2.94034129e-09] [-8.81108371e-10 8.19136780e-10 -2.94034129e-09] [ 8.81108371e-10 8.19136780e-10 2.94034129e-09] [-8.19136780e-10 -2.94034129e-09 8.81108371e-10] [-8.19136780e-10 2.94034129e-09 -8.81108371e-10] [ 8.19136780e-10 -2.94034129e-09 -8.81108371e-10] [ 8.19136780e-10 2.94034129e-09 8.81108371e-10] [ 8.81108371e-10 -2.94034129e-09 -8.19136780e-10] [-8.81108371e-10 2.94034129e-09 -8.19136780e-10] [-8.81108371e-10 -2.94034129e-09 8.19136780e-10] [ 8.81108371e-10 2.94034129e-09 8.19136780e-10] [-8.19136780e-10 8.81108371e-10 -2.94034129e-09] [-8.19136780e-10 -8.81108371e-10 2.94034129e-09] [ 8.19136780e-10 -8.81108371e-10 -2.94034129e-09] [ 8.19136780e-10 8.81108371e-10 2.94034129e-09] [-2.94034129e-09 -8.19136780e-10 8.81108371e-10] [ 2.94034129e-09 -8.19136780e-10 -8.81108371e-10] [-2.94034129e-09 8.19136780e-10 -8.81108371e-10] [ 2.94034129e-09 8.19136780e-10 8.81108371e-10] [-2.94034129e-09 8.81108371e-10 -8.19136780e-10] [ 2.94034129e-09 -8.81108371e-10 -8.19136780e-10] [-2.94034129e-09 -8.81108371e-10 8.19136780e-10] [ 2.94034129e-09 8.81108371e-10 8.19136780e-10] [ 8.81108371e-10 -8.19136780e-10 -2.94034129e-09] [-8.81108371e-10 -8.19136780e-10 2.94034129e-09] [-8.81108371e-10 8.19136780e-10 -2.94034129e-09] [ 8.81108371e-10 8.19136780e-10 2.94034129e-09] [-8.19136780e-10 -2.94034129e-09 8.81108371e-10] [-8.19136780e-10 2.94034129e-09 -8.81108371e-10] [ 8.19136780e-10 -2.94034129e-09 -8.81108371e-10] [ 8.19136780e-10 2.94034129e-09 8.81108371e-10]] stress = [-6.65297834e-11 -6.65297834e-11 -6.65297834e-11 -2.57939566e-29 4.21625866e-34 -2.85864428e-53] energy per atom = -4.5393915826304525 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0