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 18:06:53 -553.011514 6.833493 BFGS: 1 18:06:54 -563.435081 5.466251 BFGS: 2 18:06:55 -569.923308 2.005939 BFGS: 3 18:06:56 -571.226545 0.685947 BFGS: 4 18:06:56 -571.800857 0.613319 BFGS: 5 18:06:57 -572.746340 0.406864 BFGS: 6 18:06:59 -573.177950 0.375331 BFGS: 7 18:07:02 -573.386291 0.313584 BFGS: 8 18:07:03 -573.629705 0.159851 BFGS: 9 18:07:05 -573.663500 0.146405 BFGS: 10 18:07:06 -573.676011 0.140117 BFGS: 11 18:07:08 -573.688258 0.135582 BFGS: 12 18:07:10 -573.694141 0.135467 BFGS: 13 18:07:11 -573.696279 0.136602 BFGS: 14 18:07:12 -573.698301 0.137005 BFGS: 15 18:07:13 -573.703611 0.135531 BFGS: 16 18:07:14 -573.715355 0.128072 BFGS: 17 18:07:15 -573.727794 0.118397 BFGS: 18 18:07:16 -573.741273 0.107492 BFGS: 19 18:07:17 -573.755242 0.095769 BFGS: 20 18:07:18 -573.769051 0.083441 BFGS: 21 18:07:19 -573.782058 0.070643 BFGS: 22 18:07:20 -573.793683 0.057681 BFGS: 23 18:07:21 -573.803445 0.046331 BFGS: 24 18:07:22 -573.810959 0.033556 BFGS: 25 18:07:25 -573.815911 0.019515 BFGS: 26 18:07:26 -573.818017 0.004060 BFGS: 27 18:07:28 -573.818071 0.000743 BFGS: 28 18:07:29 -573.818073 0.000345 BFGS: 29 18:07:30 -573.818074 0.000007 BFGS: 30 18:07:32 -573.818074 0.000000 BFGS: 31 18:07:33 -573.818074 0.000000 BFGS: 32 18:07:35 -573.818074 0.000000 Minimization converged after 32 steps. Maximum force component: 1.7185624557189548e-09 eV/Angstrom Maximum stress component: 2.0905371963690807e-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 = [[0.00000000e+00 3.14575122e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.54959820e-33] [5.00000000e-01 6.09333529e-33 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([[14.66572001923224, -4.181075187560078e-33, 4.056148105427479e-33], [-8.11981827905188e-33, 14.66572001923224, -3.8945235616117435e-18], [-4.060425008963312e-32, -3.8945235616117065e-18, 14.66572001923224]]) forces = [[ 7.08011743e-31 -4.51922389e-31 3.46473832e-31] [ 3.55888882e-31 -4.51922389e-31 -9.79165177e-32] [ 6.32691345e-31 -1.50640796e-31 4.21794230e-31] [ 1.28044677e-31 1.23525453e-30 -1.30146000e-31] [-1.20512637e-31 6.02563186e-32 1.08461373e-30] [-9.03844779e-32 3.61537912e-31 -1.02435742e-30] [-5.72435027e-31 -9.64101098e-31 2.10897115e-31] [ 1.60156375e-63 1.20512637e-31 -6.02563186e-31] [-7.43514406e-10 -7.43514406e-10 -7.43514406e-10] [ 7.43514406e-10 7.43514406e-10 -7.43514406e-10] [ 7.43514406e-10 -7.43514406e-10 7.43514406e-10] [-7.43514406e-10 7.43514406e-10 7.43514406e-10] [-7.43514406e-10 -7.43514406e-10 7.43514406e-10] [ 7.43514406e-10 7.43514406e-10 7.43514406e-10] [-7.43514406e-10 7.43514406e-10 -7.43514406e-10] [ 7.43514406e-10 -7.43514406e-10 -7.43514406e-10] [-7.43514406e-10 -7.43514406e-10 7.43514406e-10] [-7.43514406e-10 7.43514406e-10 -7.43514406e-10] [ 7.43514406e-10 -7.43514406e-10 -7.43514406e-10] [ 7.43514406e-10 7.43514406e-10 -7.43514406e-10] [ 7.43514406e-10 -7.43514406e-10 7.43514406e-10] [-7.43514406e-10 7.43514406e-10 7.43514406e-10] [-7.43514406e-10 -7.43514406e-10 -7.43514406e-10] [ 7.43514406e-10 7.43514406e-10 -7.43514406e-10] [ 7.43514406e-10 -7.43514406e-10 7.43514406e-10] [-7.43514406e-10 -7.43514406e-10 7.43514406e-10] [ 7.43514406e-10 7.43514406e-10 7.43514406e-10] [-7.43514406e-10 7.43514406e-10 -7.43514406e-10] [-7.43514406e-10 -7.43514406e-10 7.43514406e-10] [-7.43514406e-10 7.43514406e-10 -7.43514406e-10] [ 7.43514406e-10 7.43514406e-10 -7.43514406e-10] [ 7.43514406e-10 -7.43514406e-10 7.43514406e-10] [-7.43514406e-10 -7.43514406e-10 -7.43514406e-10] [-7.43514406e-10 7.43514406e-10 7.43514406e-10] [ 7.43514406e-10 7.43514406e-10 7.43514406e-10] [ 7.43514406e-10 -7.43514406e-10 -7.43514406e-10] [ 7.43514406e-10 -7.43514406e-10 -7.43514406e-10] [-7.43514406e-10 7.43514406e-10 7.43514406e-10] [-7.43514406e-10 -7.43514406e-10 -7.43514406e-10] [ 7.43514406e-10 7.43514406e-10 7.43514406e-10] [-4.55408469e-10 -4.55408469e-10 1.71856246e-09] [ 4.55408469e-10 4.55408469e-10 1.71856246e-09] [ 4.55408469e-10 -4.55408469e-10 -1.71856246e-09] [-4.55408469e-10 4.55408469e-10 -1.71856246e-09] [ 1.71856246e-09 -4.55408469e-10 -4.55408469e-10] [ 1.71856246e-09 4.55408469e-10 4.55408469e-10] [-1.71856246e-09 4.55408469e-10 -4.55408469e-10] [-1.71856246e-09 -4.55408469e-10 4.55408469e-10] [-4.55408469e-10 1.71856246e-09 -4.55408469e-10] [ 4.55408469e-10 1.71856246e-09 4.55408469e-10] [-4.55408469e-10 -1.71856246e-09 4.55408469e-10] [ 4.55408469e-10 -1.71856246e-09 -4.55408469e-10] [-4.55408469e-10 -4.55408469e-10 -1.71856246e-09] [ 4.55408469e-10 4.55408469e-10 -1.71856246e-09] [-4.55408469e-10 4.55408469e-10 1.71856246e-09] [ 4.55408469e-10 -4.55408469e-10 1.71856246e-09] [-4.55408469e-10 1.71856246e-09 4.55408469e-10] [ 4.55408469e-10 1.71856246e-09 -4.55408469e-10] [ 4.55408469e-10 -1.71856246e-09 4.55408469e-10] [-4.55408469e-10 -1.71856246e-09 -4.55408469e-10] [ 1.71856246e-09 -4.55408469e-10 4.55408469e-10] [ 1.71856246e-09 4.55408469e-10 -4.55408469e-10] [-1.71856246e-09 -4.55408469e-10 -4.55408469e-10] [-1.71856246e-09 4.55408469e-10 4.55408469e-10] [-4.55408469e-10 -4.55408469e-10 -1.71856246e-09] [-4.55408469e-10 4.55408469e-10 1.71856246e-09] [ 4.55408469e-10 -4.55408469e-10 1.71856246e-09] [-1.71856246e-09 -4.55408469e-10 -4.55408469e-10] [ 1.71856246e-09 -4.55408469e-10 4.55408469e-10] [ 1.71856246e-09 4.55408469e-10 -4.55408469e-10] [-4.55408469e-10 -1.71856246e-09 -4.55408469e-10] [ 4.55408469e-10 1.71856246e-09 -4.55408469e-10] [-4.55408469e-10 1.71856246e-09 4.55408469e-10] [ 4.55408469e-10 4.55408469e-10 1.71856246e-09] [ 4.55408469e-10 -4.55408469e-10 -1.71856246e-09] [-4.55408469e-10 4.55408469e-10 -1.71856246e-09] [ 4.55408469e-10 -1.71856246e-09 -4.55408469e-10] [-4.55408469e-10 -1.71856246e-09 4.55408469e-10] [ 4.55408469e-10 1.71856246e-09 4.55408469e-10] [-1.71856246e-09 4.55408469e-10 -4.55408469e-10] [-1.71856246e-09 -4.55408469e-10 4.55408469e-10] [ 1.71856246e-09 4.55408469e-10 4.55408469e-10] [-4.55408469e-10 -4.55408469e-10 1.71856246e-09] [ 4.55408469e-10 4.55408469e-10 1.71856246e-09] [ 4.55408469e-10 -4.55408469e-10 -1.71856246e-09] [ 1.71856246e-09 -4.55408469e-10 -4.55408469e-10] [-1.71856246e-09 4.55408469e-10 -4.55408469e-10] [-1.71856246e-09 -4.55408469e-10 4.55408469e-10] [-4.55408469e-10 1.71856246e-09 -4.55408469e-10] [ 4.55408469e-10 1.71856246e-09 4.55408469e-10] [ 4.55408469e-10 -1.71856246e-09 -4.55408469e-10] [-4.55408469e-10 -4.55408469e-10 -1.71856246e-09] [ 4.55408469e-10 4.55408469e-10 -1.71856246e-09] [-4.55408469e-10 4.55408469e-10 1.71856246e-09] [-4.55408469e-10 1.71856246e-09 4.55408469e-10] [ 4.55408469e-10 -1.71856246e-09 4.55408469e-10] [-4.55408469e-10 -1.71856246e-09 -4.55408469e-10] [ 1.71856246e-09 -4.55408469e-10 4.55408469e-10] [ 1.71856246e-09 4.55408469e-10 -4.55408469e-10] [-1.71856246e-09 4.55408469e-10 4.55408469e-10] [-4.55408469e-10 -4.55408469e-10 -1.71856246e-09] [-4.55408469e-10 4.55408469e-10 1.71856246e-09] [ 1.71856246e-09 -4.55408469e-10 4.55408469e-10] [ 1.71856246e-09 4.55408469e-10 -4.55408469e-10] [-4.55408469e-10 -1.71856246e-09 -4.55408469e-10] [-4.55408469e-10 1.71856246e-09 4.55408469e-10] [ 4.55408469e-10 4.55408469e-10 1.71856246e-09] [ 4.55408469e-10 -4.55408469e-10 -1.71856246e-09] [ 4.55408469e-10 -1.71856246e-09 -4.55408469e-10] [ 4.55408469e-10 1.71856246e-09 4.55408469e-10] [-1.71856246e-09 4.55408469e-10 -4.55408469e-10] [-1.71856246e-09 -4.55408469e-10 4.55408469e-10] [-4.55408469e-10 -4.55408469e-10 1.71856246e-09] [-4.55408469e-10 4.55408469e-10 -1.71856246e-09] [ 1.71856246e-09 -4.55408469e-10 -4.55408469e-10] [ 1.71856246e-09 4.55408469e-10 4.55408469e-10] [-4.55408469e-10 1.71856246e-09 -4.55408469e-10] [-4.55408469e-10 -1.71856246e-09 4.55408469e-10] [ 4.55408469e-10 4.55408469e-10 -1.71856246e-09] [ 4.55408469e-10 -4.55408469e-10 1.71856246e-09] [ 4.55408469e-10 1.71856246e-09 -4.55408469e-10] [ 4.55408469e-10 -1.71856246e-09 4.55408469e-10] [-1.71856246e-09 -4.55408469e-10 -4.55408469e-10] [-1.71856246e-09 4.55408469e-10 4.55408469e-10] [ 4.55408469e-10 -4.55408469e-10 1.71856246e-09] [-1.71856246e-09 -4.55408469e-10 -4.55408469e-10] [ 4.55408469e-10 1.71856246e-09 -4.55408469e-10] [-4.55408469e-10 4.55408469e-10 -1.71856246e-09] [-4.55408469e-10 -1.71856246e-09 4.55408469e-10] [ 1.71856246e-09 4.55408469e-10 4.55408469e-10] [-4.55408469e-10 -4.55408469e-10 1.71856246e-09] [ 1.71856246e-09 -4.55408469e-10 -4.55408469e-10] [-4.55408469e-10 1.71856246e-09 -4.55408469e-10] [ 4.55408469e-10 4.55408469e-10 -1.71856246e-09] [ 4.55408469e-10 -1.71856246e-09 4.55408469e-10] [-1.71856246e-09 4.55408469e-10 4.55408469e-10]] stress = [ 2.09053720e-12 2.09053720e-12 2.09053720e-12 2.18571355e-28 -1.09204495e-60 6.10636144e-62] energy per atom = -4.219250541744994 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0