element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 16:04:36 -553.011514 6.833493 BFGS: 1 16:04:37 -563.435081 5.466251 BFGS: 2 16:04:38 -569.923308 2.005939 BFGS: 3 16:04:39 -571.226545 0.685947 BFGS: 4 16:04:40 -571.800857 0.613319 BFGS: 5 16:04:40 -572.746340 0.406864 BFGS: 6 16:04:41 -573.177950 0.375331 BFGS: 7 16:04:42 -573.386291 0.313584 BFGS: 8 16:04:44 -573.629705 0.159851 BFGS: 9 16:04:45 -573.663500 0.146405 BFGS: 10 16:04:46 -573.676011 0.140117 BFGS: 11 16:04:47 -573.688258 0.135582 BFGS: 12 16:04:48 -573.694141 0.135467 BFGS: 13 16:04:50 -573.696279 0.136602 BFGS: 14 16:04:51 -573.698301 0.137005 BFGS: 15 16:04:53 -573.703611 0.135531 BFGS: 16 16:04:54 -573.715355 0.128072 BFGS: 17 16:04:56 -573.727794 0.118397 BFGS: 18 16:04:57 -573.741273 0.107492 BFGS: 19 16:04:59 -573.755242 0.095769 BFGS: 20 16:05:01 -573.769051 0.083441 BFGS: 21 16:05:02 -573.782058 0.070643 BFGS: 22 16:05:04 -573.793683 0.057681 BFGS: 23 16:05:06 -573.803445 0.046331 BFGS: 24 16:05:09 -573.810959 0.033556 BFGS: 25 16:05:11 -573.815911 0.019515 BFGS: 26 16:05:13 -573.818017 0.004060 BFGS: 27 16:05:14 -573.818071 0.000743 BFGS: 28 16:05:17 -573.818073 0.000345 BFGS: 29 16:05:18 -573.818074 0.000007 BFGS: 30 16:05:19 -573.818074 0.000000 BFGS: 31 16:05:20 -573.818074 0.000000 BFGS: 32 16:05:24 -573.818074 0.000000 Minimization converged after 32 steps. Maximum force component: 1.7185644470730852e-09 eV/Angstrom Maximum stress component: 2.0899344438120055e-12 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', '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 = [[5.71359190e-33 0.00000000e+00 0.00000000e+00] [4.49384143e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.01325659e-01 9.01325659e-01 9.01325659e-01] [9.86743406e-02 5.98674341e-01 4.01325659e-01] [5.98674341e-01 4.01325659e-01 9.86743406e-02] [4.01325659e-01 9.86743406e-02 5.98674341e-01] [6.51325659e-01 1.51325659e-01 8.48674341e-01] [3.48674341e-01 3.48674341e-01 3.48674341e-01] [1.51325659e-01 8.48674341e-01 6.51325659e-01] [8.48674341e-01 6.51325659e-01 1.51325659e-01] [1.51325659e-01 6.51325659e-01 8.48674341e-01] [6.51325659e-01 8.48674341e-01 1.51325659e-01] [8.48674341e-01 1.51325659e-01 6.51325659e-01] [5.98674341e-01 9.86743406e-02 4.01325659e-01] [9.86743406e-02 4.01325659e-01 5.98674341e-01] [4.01325659e-01 5.98674341e-01 9.86743406e-02] [9.01325659e-01 4.01325659e-01 4.01325659e-01] [9.86743406e-02 9.86743406e-02 9.01325659e-01] [5.98674341e-01 9.01325659e-01 5.98674341e-01] [6.51325659e-01 6.51325659e-01 3.48674341e-01] [3.48674341e-01 8.48674341e-01 8.48674341e-01] [1.51325659e-01 3.48674341e-01 1.51325659e-01] [1.51325659e-01 1.51325659e-01 3.48674341e-01] [6.51325659e-01 3.48674341e-01 6.51325659e-01] [5.98674341e-01 5.98674341e-01 9.01325659e-01] [9.86743406e-02 9.01325659e-01 9.86743406e-02] [4.01325659e-01 9.01325659e-01 4.01325659e-01] [9.01325659e-01 9.86743406e-02 9.86743406e-02] [8.48674341e-01 3.48674341e-01 8.48674341e-01] [3.48674341e-01 6.51325659e-01 6.51325659e-01] [3.48674341e-01 1.51325659e-01 1.51325659e-01] [9.01325659e-01 5.98674341e-01 5.98674341e-01] [4.01325659e-01 4.01325659e-01 9.01325659e-01] [8.48674341e-01 8.48674341e-01 3.48674341e-01] [4.41716176e-01 4.41716176e-01 2.56615279e-01] [5.58283824e-01 5.82838243e-02 7.56615279e-01] [5.82838243e-02 9.41716176e-01 7.43384721e-01] [9.41716176e-01 5.58283824e-01 2.43384721e-01] [2.56615279e-01 4.41716176e-01 4.41716176e-01] [7.56615279e-01 5.58283824e-01 5.82838243e-02] [7.43384721e-01 5.82838243e-02 9.41716176e-01] [2.43384721e-01 9.41716176e-01 5.58283824e-01] [4.41716176e-01 2.56615279e-01 4.41716176e-01] [5.82838243e-02 7.56615279e-01 5.58283824e-01] [9.41716176e-01 7.43384721e-01 5.82838243e-02] [5.58283824e-01 2.43384721e-01 9.41716176e-01] [1.91716176e-01 6.91716176e-01 4.93384721e-01] [8.08283824e-01 8.08283824e-01 9.93384721e-01] [6.91716176e-01 3.08283824e-01 6.61527910e-03] [3.08283824e-01 1.91716176e-01 5.06615279e-01] [1.91716176e-01 5.06615279e-01 3.08283824e-01] [3.08283824e-01 6.61527910e-03 6.91716176e-01] [8.08283824e-01 9.93384721e-01 8.08283824e-01] [6.91716176e-01 4.93384721e-01 1.91716176e-01] [6.61527910e-03 6.91716176e-01 3.08283824e-01] [5.06615279e-01 3.08283824e-01 1.91716176e-01] [4.93384721e-01 1.91716176e-01 6.91716176e-01] [9.93384721e-01 8.08283824e-01 8.08283824e-01] [6.91716176e-01 1.91716176e-01 4.93384721e-01] [1.91716176e-01 3.08283824e-01 5.06615279e-01] [3.08283824e-01 6.91716176e-01 6.61527910e-03] [4.93384721e-01 6.91716176e-01 1.91716176e-01] [5.06615279e-01 1.91716176e-01 3.08283824e-01] [6.61527910e-03 3.08283824e-01 6.91716176e-01] [1.91716176e-01 4.93384721e-01 6.91716176e-01] [3.08283824e-01 5.06615279e-01 1.91716176e-01] [6.91716176e-01 6.61527910e-03 3.08283824e-01] [5.82838243e-02 5.58283824e-01 7.56615279e-01] [5.58283824e-01 9.41716176e-01 2.43384721e-01] [9.41716176e-01 5.82838243e-02 7.43384721e-01] [5.82838243e-02 7.43384721e-01 9.41716176e-01] [9.41716176e-01 2.43384721e-01 5.58283824e-01] [5.58283824e-01 7.56615279e-01 5.82838243e-02] [2.43384721e-01 5.58283824e-01 9.41716176e-01] [7.43384721e-01 9.41716176e-01 5.82838243e-02] [7.56615279e-01 5.82838243e-02 5.58283824e-01] [4.41716176e-01 9.41716176e-01 7.56615279e-01] [5.58283824e-01 5.58283824e-01 2.56615279e-01] [5.82838243e-02 4.41716176e-01 2.43384721e-01] [2.56615279e-01 9.41716176e-01 9.41716176e-01] [7.43384721e-01 5.58283824e-01 4.41716176e-01] [2.43384721e-01 4.41716176e-01 5.82838243e-02] [4.41716176e-01 7.56615279e-01 9.41716176e-01] [5.82838243e-02 2.56615279e-01 5.82838243e-02] [5.58283824e-01 7.43384721e-01 4.41716176e-01] [1.91716176e-01 1.91716176e-01 9.93384721e-01] [8.08283824e-01 3.08283824e-01 4.93384721e-01] [6.91716176e-01 8.08283824e-01 5.06615279e-01] [1.91716176e-01 6.61527910e-03 8.08283824e-01] [8.08283824e-01 4.93384721e-01 3.08283824e-01] [6.91716176e-01 9.93384721e-01 6.91716176e-01] [6.61527910e-03 1.91716176e-01 8.08283824e-01] [5.06615279e-01 8.08283824e-01 6.91716176e-01] [9.93384721e-01 3.08283824e-01 3.08283824e-01] [6.91716176e-01 6.91716176e-01 9.93384721e-01] [1.91716176e-01 8.08283824e-01 6.61527910e-03] [5.06615279e-01 6.91716176e-01 8.08283824e-01] [6.61527910e-03 8.08283824e-01 1.91716176e-01] [1.91716176e-01 9.93384721e-01 1.91716176e-01] [6.91716176e-01 5.06615279e-01 8.08283824e-01] [5.82838243e-02 5.82838243e-02 2.56615279e-01] [5.58283824e-01 4.41716176e-01 7.43384721e-01] [5.82838243e-02 2.43384721e-01 4.41716176e-01] [5.58283824e-01 2.56615279e-01 5.58283824e-01] [2.43384721e-01 5.82838243e-02 4.41716176e-01] [7.43384721e-01 4.41716176e-01 5.58283824e-01] [9.41716176e-01 4.41716176e-01 7.56615279e-01] [4.41716176e-01 5.58283824e-01 7.43384721e-01] [7.56615279e-01 4.41716176e-01 9.41716176e-01] [2.56615279e-01 5.58283824e-01 5.58283824e-01] [9.41716176e-01 2.56615279e-01 9.41716176e-01] [4.41716176e-01 7.43384721e-01 5.58283824e-01] [3.08283824e-01 8.08283824e-01 4.93384721e-01] [8.08283824e-01 1.91716176e-01 6.61527910e-03] [8.08283824e-01 6.61527910e-03 1.91716176e-01] [3.08283824e-01 9.93384721e-01 3.08283824e-01] [9.93384721e-01 1.91716176e-01 1.91716176e-01] [4.93384721e-01 8.08283824e-01 3.08283824e-01] [8.08283824e-01 6.91716176e-01 5.06615279e-01] [9.93384721e-01 6.91716176e-01 6.91716176e-01] [8.08283824e-01 5.06615279e-01 6.91716176e-01] [4.41716176e-01 5.82838243e-02 2.43384721e-01] [4.41716176e-01 2.43384721e-01 5.82838243e-02] [2.56615279e-01 5.82838243e-02 5.82838243e-02] [9.41716176e-01 9.41716176e-01 2.56615279e-01] [7.56615279e-01 9.41716176e-01 4.41716176e-01] [9.41716176e-01 7.56615279e-01 4.41716176e-01] [3.08283824e-01 3.08283824e-01 9.93384721e-01] [3.08283824e-01 4.93384721e-01 8.08283824e-01] [4.93384721e-01 3.08283824e-01 8.08283824e-01]] cellpar = Cell([[14.665720019232237, 1.249120178378684e-32, -1.836843098439242e-32], [1.8116462204455883e-32, 14.665720019232237, -5.2609742153933545e-18], [1.3109816985164325e-33, -5.260974215393379e-18, 14.665720019232237]]) forces = [[ 1.65704876e-31 -1.50640796e-32 -1.20512637e-31] [-6.47755425e-31 1.44615165e-30 1.50640796e-31] [ 4.06730151e-31 -7.23075823e-31 -3.61537912e-31] [-3.61537912e-31 -4.36858310e-31 -1.50640796e-31] [ 1.50640796e-32 8.28524381e-31 -4.44390350e-31] [ 8.47354480e-33 -1.25031861e-30 -9.03844779e-32] [-1.20512637e-31 4.02964131e-31 1.35576717e-31] [ 7.53203982e-32 3.76601991e-33 -1.95833035e-31] [-7.43499027e-10 -7.43499027e-10 -7.43499027e-10] [ 7.43499027e-10 7.43499027e-10 -7.43499027e-10] [ 7.43499027e-10 -7.43499027e-10 7.43499027e-10] [-7.43499027e-10 7.43499027e-10 7.43499027e-10] [-7.43499027e-10 -7.43499027e-10 7.43499027e-10] [ 7.43499027e-10 7.43499027e-10 7.43499027e-10] [-7.43499027e-10 7.43499027e-10 -7.43499027e-10] [ 7.43499027e-10 -7.43499027e-10 -7.43499027e-10] [-7.43499027e-10 -7.43499027e-10 7.43499027e-10] [-7.43499027e-10 7.43499027e-10 -7.43499027e-10] [ 7.43499027e-10 -7.43499027e-10 -7.43499027e-10] [ 7.43499027e-10 7.43499027e-10 -7.43499027e-10] [ 7.43499027e-10 -7.43499027e-10 7.43499027e-10] [-7.43499027e-10 7.43499027e-10 7.43499027e-10] [-7.43499027e-10 -7.43499027e-10 -7.43499027e-10] [ 7.43499027e-10 7.43499027e-10 -7.43499027e-10] [ 7.43499027e-10 -7.43499027e-10 7.43499027e-10] [-7.43499027e-10 -7.43499027e-10 7.43499027e-10] [ 7.43499027e-10 7.43499027e-10 7.43499027e-10] [-7.43499027e-10 7.43499027e-10 -7.43499027e-10] [-7.43499027e-10 -7.43499027e-10 7.43499027e-10] [-7.43499027e-10 7.43499027e-10 -7.43499027e-10] [ 7.43499027e-10 7.43499027e-10 -7.43499027e-10] [ 7.43499027e-10 -7.43499027e-10 7.43499027e-10] [-7.43499027e-10 -7.43499027e-10 -7.43499027e-10] [-7.43499027e-10 7.43499027e-10 7.43499027e-10] [ 7.43499027e-10 7.43499027e-10 7.43499027e-10] [ 7.43499027e-10 -7.43499027e-10 -7.43499027e-10] [ 7.43499027e-10 -7.43499027e-10 -7.43499027e-10] [-7.43499027e-10 7.43499027e-10 7.43499027e-10] [-7.43499027e-10 -7.43499027e-10 -7.43499027e-10] [ 7.43499027e-10 7.43499027e-10 7.43499027e-10] [-4.55369837e-10 -4.55369837e-10 1.71856445e-09] [ 4.55369837e-10 4.55369837e-10 1.71856445e-09] [ 4.55369837e-10 -4.55369837e-10 -1.71856445e-09] [-4.55369837e-10 4.55369837e-10 -1.71856445e-09] [ 1.71856445e-09 -4.55369837e-10 -4.55369837e-10] [ 1.71856445e-09 4.55369837e-10 4.55369837e-10] [-1.71856445e-09 4.55369837e-10 -4.55369837e-10] [-1.71856445e-09 -4.55369837e-10 4.55369837e-10] [-4.55369837e-10 1.71856445e-09 -4.55369837e-10] [ 4.55369837e-10 1.71856445e-09 4.55369837e-10] [-4.55369837e-10 -1.71856445e-09 4.55369837e-10] [ 4.55369837e-10 -1.71856445e-09 -4.55369837e-10] [-4.55369837e-10 -4.55369837e-10 -1.71856445e-09] [ 4.55369837e-10 4.55369837e-10 -1.71856445e-09] [-4.55369837e-10 4.55369837e-10 1.71856445e-09] [ 4.55369837e-10 -4.55369837e-10 1.71856445e-09] [-4.55369837e-10 1.71856445e-09 4.55369837e-10] [ 4.55369837e-10 1.71856445e-09 -4.55369837e-10] [ 4.55369837e-10 -1.71856445e-09 4.55369837e-10] [-4.55369837e-10 -1.71856445e-09 -4.55369837e-10] [ 1.71856445e-09 -4.55369837e-10 4.55369837e-10] [ 1.71856445e-09 4.55369837e-10 -4.55369837e-10] [-1.71856445e-09 -4.55369837e-10 -4.55369837e-10] [-1.71856445e-09 4.55369837e-10 4.55369837e-10] [-4.55369837e-10 -4.55369837e-10 -1.71856445e-09] [-4.55369837e-10 4.55369837e-10 1.71856445e-09] [ 4.55369837e-10 -4.55369837e-10 1.71856445e-09] [-1.71856445e-09 -4.55369837e-10 -4.55369837e-10] [ 1.71856445e-09 -4.55369837e-10 4.55369837e-10] [ 1.71856445e-09 4.55369837e-10 -4.55369837e-10] [-4.55369837e-10 -1.71856445e-09 -4.55369837e-10] [ 4.55369837e-10 1.71856445e-09 -4.55369837e-10] [-4.55369837e-10 1.71856445e-09 4.55369837e-10] [ 4.55369837e-10 4.55369837e-10 1.71856445e-09] [ 4.55369837e-10 -4.55369837e-10 -1.71856445e-09] [-4.55369837e-10 4.55369837e-10 -1.71856445e-09] [ 4.55369837e-10 -1.71856445e-09 -4.55369837e-10] [-4.55369837e-10 -1.71856445e-09 4.55369837e-10] [ 4.55369837e-10 1.71856445e-09 4.55369837e-10] [-1.71856445e-09 4.55369837e-10 -4.55369837e-10] [-1.71856445e-09 -4.55369837e-10 4.55369837e-10] [ 1.71856445e-09 4.55369837e-10 4.55369837e-10] [-4.55369837e-10 -4.55369837e-10 1.71856445e-09] [ 4.55369837e-10 4.55369837e-10 1.71856445e-09] [ 4.55369837e-10 -4.55369837e-10 -1.71856445e-09] [ 1.71856445e-09 -4.55369837e-10 -4.55369837e-10] [-1.71856445e-09 4.55369837e-10 -4.55369837e-10] [-1.71856445e-09 -4.55369837e-10 4.55369837e-10] [-4.55369837e-10 1.71856445e-09 -4.55369837e-10] [ 4.55369837e-10 1.71856445e-09 4.55369837e-10] [ 4.55369837e-10 -1.71856445e-09 -4.55369837e-10] [-4.55369837e-10 -4.55369837e-10 -1.71856445e-09] [ 4.55369837e-10 4.55369837e-10 -1.71856445e-09] [-4.55369837e-10 4.55369837e-10 1.71856445e-09] [-4.55369837e-10 1.71856445e-09 4.55369837e-10] [ 4.55369837e-10 -1.71856445e-09 4.55369837e-10] [-4.55369837e-10 -1.71856445e-09 -4.55369837e-10] [ 1.71856445e-09 -4.55369837e-10 4.55369837e-10] [ 1.71856445e-09 4.55369837e-10 -4.55369837e-10] [-1.71856445e-09 4.55369837e-10 4.55369837e-10] [-4.55369837e-10 -4.55369837e-10 -1.71856445e-09] [-4.55369837e-10 4.55369837e-10 1.71856445e-09] [ 1.71856445e-09 -4.55369837e-10 4.55369837e-10] [ 1.71856445e-09 4.55369837e-10 -4.55369837e-10] [-4.55369837e-10 -1.71856445e-09 -4.55369837e-10] [-4.55369837e-10 1.71856445e-09 4.55369837e-10] [ 4.55369837e-10 4.55369837e-10 1.71856445e-09] [ 4.55369837e-10 -4.55369837e-10 -1.71856445e-09] [ 4.55369837e-10 -1.71856445e-09 -4.55369837e-10] [ 4.55369837e-10 1.71856445e-09 4.55369837e-10] [-1.71856445e-09 4.55369837e-10 -4.55369837e-10] [-1.71856445e-09 -4.55369837e-10 4.55369837e-10] [-4.55369837e-10 -4.55369837e-10 1.71856445e-09] [-4.55369837e-10 4.55369837e-10 -1.71856445e-09] [ 1.71856445e-09 -4.55369837e-10 -4.55369837e-10] [ 1.71856445e-09 4.55369837e-10 4.55369837e-10] [-4.55369837e-10 1.71856445e-09 -4.55369837e-10] [-4.55369837e-10 -1.71856445e-09 4.55369837e-10] [ 4.55369837e-10 4.55369837e-10 -1.71856445e-09] [ 4.55369837e-10 -4.55369837e-10 1.71856445e-09] [ 4.55369837e-10 1.71856445e-09 -4.55369837e-10] [ 4.55369837e-10 -1.71856445e-09 4.55369837e-10] [-1.71856445e-09 -4.55369837e-10 -4.55369837e-10] [-1.71856445e-09 4.55369837e-10 4.55369837e-10] [ 4.55369837e-10 -4.55369837e-10 1.71856445e-09] [-1.71856445e-09 -4.55369837e-10 -4.55369837e-10] [ 4.55369837e-10 1.71856445e-09 -4.55369837e-10] [-4.55369837e-10 4.55369837e-10 -1.71856445e-09] [-4.55369837e-10 -1.71856445e-09 4.55369837e-10] [ 1.71856445e-09 4.55369837e-10 4.55369837e-10] [-4.55369837e-10 -4.55369837e-10 1.71856445e-09] [ 1.71856445e-09 -4.55369837e-10 -4.55369837e-10] [-4.55369837e-10 1.71856445e-09 -4.55369837e-10] [ 4.55369837e-10 4.55369837e-10 -1.71856445e-09] [ 4.55369837e-10 -1.71856445e-09 4.55369837e-10] [-1.71856445e-09 4.55369837e-10 4.55369837e-10]] stress = [ 2.08993444e-12 2.08993444e-12 2.08993444e-12 9.41445073e-28 5.11116538e-61 -1.12255825e-61] energy per atom = -4.2192505417449695 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0