element(s): ['C', 'Si'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.6872441e-01] [0.0000000e+00 0.0000000e+00 8.4370239e-01] [0.0000000e+00 0.0000000e+00 7.1888931e-01] [0.0000000e+00 0.0000000e+00 5.5210798e-01] [0.0000000e+00 0.0000000e+00 4.6882949e-01] [0.0000000e+00 0.0000000e+00 3.4389457e-01] [0.0000000e+00 0.0000000e+00 2.6040292e-01] [0.0000000e+00 0.0000000e+00 9.3870175e-02] [0.0000000e+00 0.0000000e+00 9.3737699e-05] [0.0000000e+00 0.0000000e+00 8.7501304e-01] [0.0000000e+00 0.0000000e+00 7.5013702e-01] [0.0000000e+00 0.0000000e+00 5.8335042e-01] [0.0000000e+00 0.0000000e+00 5.0003876e-01] [0.0000000e+00 0.0000000e+00 3.7516302e-01] [0.0000000e+00 0.0000000e+00 2.9167551e-01] [0.0000000e+00 0.0000000e+00 1.2510724e-01]] spacegroup = 160 cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]] ========================================= Step Time Energy fmax BFGS: 0 16:01:07 -297.233138 0.7165 BFGS: 1 16:01:07 -297.255594 0.6948 BFGS: 2 16:01:07 -297.343423 0.6411 BFGS: 3 16:01:07 -297.419855 0.6105 BFGS: 4 16:01:07 -297.492720 0.5758 BFGS: 5 16:01:07 -297.563453 0.6415 BFGS: 6 16:01:07 -297.631953 0.6743 BFGS: 7 16:01:08 -297.697668 0.6806 BFGS: 8 16:01:08 -297.759918 0.6663 BFGS: 9 16:01:08 -297.818015 0.6359 BFGS: 10 16:01:08 -297.871311 0.5924 BFGS: 11 16:01:08 -297.919218 0.5382 BFGS: 12 16:01:08 -297.961215 0.4749 BFGS: 13 16:01:08 -297.996837 0.4038 BFGS: 14 16:01:08 -298.025668 0.3256 BFGS: 15 16:01:08 -298.047321 0.2425 BFGS: 16 16:01:08 -298.061420 0.1522 BFGS: 17 16:01:08 -298.067563 0.0506 BFGS: 18 16:01:08 -298.067973 0.0277 BFGS: 19 16:01:08 -298.068276 0.0259 BFGS: 20 16:01:08 -298.068687 0.0241 BFGS: 21 16:01:08 -298.068900 0.0282 BFGS: 22 16:01:08 -298.069061 0.0207 BFGS: 23 16:01:08 -298.069198 0.0140 BFGS: 24 16:01:08 -298.069306 0.0118 BFGS: 25 16:01:08 -298.069357 0.0118 BFGS: 26 16:01:08 -298.069379 0.0070 BFGS: 27 16:01:08 -298.069389 0.0040 BFGS: 28 16:01:08 -298.069395 0.0046 BFGS: 29 16:01:08 -298.069396 0.0051 BFGS: 30 16:01:08 -298.069398 0.0053 BFGS: 31 16:01:09 -298.069400 0.0054 BFGS: 32 16:01:09 -298.069406 0.0051 BFGS: 33 16:01:09 -298.069416 0.0039 BFGS: 34 16:01:09 -298.069426 0.0037 BFGS: 35 16:01:09 -298.069431 0.0019 BFGS: 36 16:01:09 -298.069432 0.0006 BFGS: 37 16:01:09 -298.069432 0.0002 BFGS: 38 16:01:09 -298.069432 0.0001 BFGS: 39 16:01:09 -298.069432 0.0000 BFGS: 40 16:01:10 -298.069432 0.0000 BFGS: 41 16:01:10 -298.069432 0.0000 BFGS: 42 16:01:10 -298.069432 0.0000 BFGS: 43 16:01:10 -298.069432 0.0000 BFGS: 44 16:01:10 -298.069432 0.0000 BFGS: 45 16:01:10 -298.069432 0.0000 BFGS: 46 16:01:10 -298.069432 0.0000 BFGS: 47 16:01:11 -298.069432 0.0000 BFGS: 48 16:01:11 -298.069432 0.0000 BFGS: 49 16:01:11 -298.069432 0.0000 BFGS: 50 16:01:11 -298.069432 0.0000 BFGS: 51 16:01:11 -298.069432 0.0000 BFGS: 52 16:01:11 -298.069432 0.0000 BFGS: 53 16:01:11 -298.069432 0.0000 Minimization converged after 53 steps. Maximum force component: 6.701290425348284e-09 eV/Angstrom Maximum stress component: 2.232032301232236e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[9.48190337e-19 0.00000000e+00 9.68812500e-01] [6.66666667e-01 3.33333333e-01 3.02145833e-01] [3.33333333e-01 6.66666667e-01 6.35479166e-01] [4.73851600e-18 0.00000000e+00 8.43812500e-01] [6.66666667e-01 3.33333333e-01 1.77145833e-01] [3.33333333e-01 6.66666667e-01 5.10479166e-01] [8.52250716e-18 0.00000000e+00 7.18812500e-01] [6.66666667e-01 3.33333333e-01 5.21458329e-02] [3.33333333e-01 6.66666667e-01 3.85479166e-01] [8.53102790e-17 0.00000000e+00 5.52145833e-01] [6.66666667e-01 3.33333333e-01 8.85479166e-01] [3.33333333e-01 6.66666667e-01 2.18812500e-01] [8.78350551e-17 0.00000000e+00 4.68812500e-01] [6.66666667e-01 3.33333333e-01 8.02145833e-01] [3.33333333e-01 6.66666667e-01 1.35479166e-01] [9.16227401e-17 0.00000000e+00 3.43812500e-01] [6.66666667e-01 3.33333333e-01 6.77145833e-01] [3.33333333e-01 6.66666667e-01 1.04791662e-02] [9.41539785e-17 1.00000000e+00 2.60479166e-01] [6.66666667e-01 3.33333333e-01 5.93812500e-01] [3.33333333e-01 6.66666667e-01 9.27145833e-01] [9.92027958e-17 1.00000000e+00 9.38124995e-02] [6.66666667e-01 3.33333333e-01 4.27145833e-01] [3.33333333e-01 6.66666667e-01 7.60479166e-01] [1.02045841e-16 1.00000000e+00 6.24995473e-05] [6.66666667e-01 3.33333333e-01 3.33395833e-01] [3.33333333e-01 6.66666667e-01 6.66729166e-01] [3.78926274e-18 0.00000000e+00 8.75062500e-01] [6.66666667e-01 3.33333333e-01 2.08395833e-01] [3.33333333e-01 6.66666667e-01 5.41729166e-01] [7.57516207e-18 0.00000000e+00 7.50062500e-01] [6.66666667e-01 3.33333333e-01 8.33958329e-02] [3.33333333e-01 6.66666667e-01 4.16729166e-01] [8.43630937e-17 0.00000000e+00 5.83395833e-01] [6.66666667e-01 3.33333333e-01 9.16729166e-01] [3.33333333e-01 6.66666667e-01 2.50062500e-01] [8.68888754e-17 0.00000000e+00 5.00062500e-01] [6.66666667e-01 3.33333333e-01 8.33395833e-01] [3.33333333e-01 6.66666667e-01 1.66729166e-01] [9.06747662e-17 0.00000000e+00 3.75062500e-01] [6.66666667e-01 3.33333333e-01 7.08395833e-01] [3.33333333e-01 6.66666667e-01 4.17291662e-02] [9.32058791e-17 1.00000000e+00 2.91729166e-01] [6.66666667e-01 3.33333333e-01 6.25062500e-01] [3.33333333e-01 6.66666667e-01 9.58395833e-01] [9.82557734e-17 1.00000000e+00 1.25062500e-01] [6.66666667e-01 3.33333333e-01 4.58395833e-01] [3.33333333e-01 6.66666667e-01 7.91729166e-01]] cellpar = Cell([[3.0456010329642815, 3.0485448624156497e-18, 8.121409903841051e-18], [-1.5228005164821405, 2.6375678643391947, 7.206086972567901e-16], [3.7891347223761416e-16, 1.6204225740772824e-14, 59.681347918626805]]) forces = [[ 3.82769339e-29 1.63691218e-27 6.02886722e-12] [ 3.82769339e-29 1.63691218e-27 6.02886722e-12] [ 3.82769339e-29 1.63691218e-27 6.02886722e-12] [-4.03410584e-27 -1.72518441e-25 -6.35398030e-10] [-4.03410584e-27 -1.72518441e-25 -6.35398030e-10] [-4.03410584e-27 -1.72518441e-25 -6.35398030e-10] [-2.21511562e-26 -9.47293673e-25 -3.48895185e-09] [-2.21511562e-26 -9.47293673e-25 -3.48895185e-09] [-2.21511562e-26 -9.47293673e-25 -3.48895185e-09] [ 2.24244872e-26 9.58982670e-25 3.53200327e-09] [ 2.24244872e-26 9.58982670e-25 3.53200327e-09] [ 2.24244872e-26 9.58982670e-25 3.53200327e-09] [-4.46235337e-30 -1.90832437e-28 -7.02849815e-13] [-4.46235337e-30 -1.90832437e-28 -7.02849815e-13] [-4.46235337e-30 -1.90832437e-28 -7.02849815e-13] [ 3.92496742e-27 1.67851140e-25 6.18208017e-10] [ 3.92496742e-27 1.67851140e-25 6.18208017e-10] [ 3.92496742e-27 1.67851140e-25 6.18208017e-10] [-3.97279447e-26 -1.69901121e-24 -6.25757908e-09] [-3.97274108e-26 -1.69901121e-24 -6.25757908e-09] [-3.97279447e-26 -1.69901121e-24 -6.25757908e-09] [ 1.63765506e-26 7.00249625e-25 2.57907737e-09] [ 1.63765506e-26 7.00249625e-25 2.57907737e-09] [ 1.63765506e-26 7.00249625e-25 2.57907737e-09] [ 1.80047411e-26 7.69948574e-25 2.83578029e-09] [ 1.80047411e-26 7.69948574e-25 2.83578029e-09] [ 1.80052750e-26 7.69948574e-25 2.83578029e-09] [ 4.25461105e-26 1.81948342e-24 6.70129043e-09] [ 4.25461105e-26 1.81948342e-24 6.70129043e-09] [ 4.25461105e-26 1.81948342e-24 6.70129043e-09] [-4.18512688e-27 -1.78976853e-25 -6.59184832e-10] [-4.18512688e-27 -1.78976853e-25 -6.59184832e-10] [-4.18512688e-27 -1.78976853e-25 -6.59184832e-10] [-2.27085774e-26 -9.71131781e-25 -3.57674934e-09] [-2.27085774e-26 -9.71131781e-25 -3.57674934e-09] [-2.27085774e-26 -9.71131781e-25 -3.57674934e-09] [-1.53853401e-26 -6.57860529e-25 -2.42295523e-09] [-1.53853401e-26 -6.57860529e-25 -2.42295523e-09] [-1.53853401e-26 -6.57860529e-25 -2.42295523e-09] [-1.23813477e-26 -5.29488042e-25 -1.95014316e-09] [-1.23813477e-26 -5.29488042e-25 -1.95014316e-09] [-1.23813477e-26 -5.29488042e-25 -1.95014316e-09] [-8.94411234e-27 -3.82494754e-25 -1.40875614e-09] [-8.94397886e-27 -3.82494754e-25 -1.40875614e-09] [-8.94357844e-27 -3.82495217e-25 -1.40875614e-09] [ 2.62086633e-26 1.12081287e-24 4.12803574e-09] [ 2.62086633e-26 1.12081287e-24 4.12803574e-09] [ 2.62086633e-26 1.12081287e-24 4.12803574e-09]] stress = [ 1.56185922e-10 1.56185922e-10 -2.23203230e-10 2.08170923e-25 -3.28191287e-25 2.12096054e-26] energy per atom = -6.209779826423684 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0