element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 15:01:57 -1202.597165 4.009195 BFGS: 1 15:01:58 -1224.306369 3.801711 BFGS: 2 15:02:00 -1249.413362 2.804121 BFGS: 3 15:02:02 -1267.748736 2.111606 BFGS: 4 15:02:04 -1281.118744 1.509146 BFGS: 5 15:02:05 -1290.178453 0.979357 BFGS: 6 15:02:06 -1295.385768 0.501104 BFGS: 7 15:02:08 -1297.095197 0.086808 BFGS: 8 15:02:09 -1297.113113 0.052361 BFGS: 9 15:02:11 -1297.113831 0.010614 BFGS: 10 15:02:12 -1297.113996 0.003905 BFGS: 11 15:02:12 -1297.114025 0.002575 BFGS: 12 15:02:14 -1297.114034 0.002256 BFGS: 13 15:02:15 -1297.114058 0.002273 BFGS: 14 15:02:16 -1297.114073 0.001840 BFGS: 15 15:02:17 -1297.114080 0.000652 BFGS: 16 15:02:19 -1297.114080 0.000134 BFGS: 17 15:02:20 -1297.114080 0.000102 BFGS: 18 15:02:21 -1297.114080 0.000123 BFGS: 19 15:02:22 -1297.114080 0.000175 BFGS: 20 15:02:23 -1297.114081 0.000217 BFGS: 21 15:02:24 -1297.114081 0.000149 BFGS: 22 15:02:25 -1297.114081 0.000050 BFGS: 23 15:02:26 -1297.114081 0.000013 BFGS: 24 15:02:26 -1297.114081 0.000009 BFGS: 25 15:02:27 -1297.114081 0.000008 BFGS: 26 15:02:27 -1297.114081 0.000004 BFGS: 27 15:02:28 -1297.114081 0.000001 BFGS: 28 15:02:28 -1297.114081 0.000000 BFGS: 29 15:02:28 -1297.114081 0.000000 BFGS: 30 15:02:29 -1297.114081 0.000000 Minimization converged after 30 steps. Maximum force component: 1.3101669532264443e-09 eV/Angstrom Maximum stress component: 2.484818265266531e-12 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.23655047e-36 5.21073123e-02 7.47859145e-01] [6.04208867e-36 9.47892688e-01 7.47859145e-01] [0.00000000e+00 5.21073123e-02 2.52140855e-01] [8.26180280e-37 9.47892688e-01 2.52140855e-01] [7.47859145e-01 1.00000000e+00 5.21073123e-02] [7.47859145e-01 1.00000000e+00 9.47892688e-01] [2.52140855e-01 1.00000000e+00 5.21073123e-02] [2.52140855e-01 1.00000000e+00 9.47892688e-01] [5.21073123e-02 7.47859145e-01 4.52400488e-36] [9.47892688e-01 7.47859145e-01 5.07384343e-36] [5.21073123e-02 2.52140855e-01 0.00000000e+00] [9.47892688e-01 2.52140855e-01 0.00000000e+00] [1.88227028e-37 5.52107312e-01 2.47859145e-01] [2.17645542e-35 4.47892688e-01 2.47859145e-01] [0.00000000e+00 5.52107312e-01 7.52140855e-01] [0.00000000e+00 4.47892688e-01 7.52140855e-01] [7.47859145e-01 5.00000000e-01 5.52107312e-01] [7.47859145e-01 5.00000000e-01 4.47892688e-01] [2.52140855e-01 5.00000000e-01 5.52107312e-01] [2.52140855e-01 5.00000000e-01 4.47892688e-01] [5.21073123e-02 2.47859145e-01 5.00000000e-01] [9.47892688e-01 2.47859145e-01 5.00000000e-01] [5.21073123e-02 7.52140855e-01 5.00000000e-01] [9.47892688e-01 7.52140855e-01 5.00000000e-01] [5.00000000e-01 5.21073123e-02 2.47859145e-01] [5.00000000e-01 9.47892688e-01 2.47859145e-01] [5.00000000e-01 5.21073123e-02 7.52140855e-01] [5.00000000e-01 9.47892688e-01 7.52140855e-01] [2.47859145e-01 1.00000000e+00 5.52107312e-01] [2.47859145e-01 1.00000000e+00 4.47892688e-01] [7.52140855e-01 1.00000000e+00 5.52107312e-01] [7.52140855e-01 1.00000000e+00 4.47892688e-01] [5.52107312e-01 7.47859145e-01 5.00000000e-01] [4.47892688e-01 7.47859145e-01 5.00000000e-01] [5.52107312e-01 2.52140855e-01 5.00000000e-01] [4.47892688e-01 2.52140855e-01 5.00000000e-01] [5.00000000e-01 5.52107312e-01 7.47859145e-01] [5.00000000e-01 4.47892688e-01 7.47859145e-01] [5.00000000e-01 5.52107312e-01 2.52140855e-01] [5.00000000e-01 4.47892688e-01 2.52140855e-01] [2.47859145e-01 5.00000000e-01 5.21073123e-02] [2.47859145e-01 5.00000000e-01 9.47892688e-01] [7.52140855e-01 5.00000000e-01 5.21073123e-02] [7.52140855e-01 5.00000000e-01 9.47892688e-01] [5.52107312e-01 2.47859145e-01 4.51414787e-36] [4.47892688e-01 2.47859145e-01 4.63682695e-36] [5.52107312e-01 7.52140855e-01 0.00000000e+00] [4.47892688e-01 7.52140855e-01 0.00000000e+00] [6.03969465e-01 7.79911719e-01 5.83914726e-01] [3.96030535e-01 2.20088281e-01 5.83914726e-01] [3.96030535e-01 7.79911719e-01 4.16085274e-01] [6.03969465e-01 2.20088281e-01 4.16085274e-01] [5.83914726e-01 6.03969465e-01 7.79911719e-01] [5.83914726e-01 3.96030535e-01 2.20088281e-01] [4.16085274e-01 3.96030535e-01 7.79911719e-01] [4.16085274e-01 6.03969465e-01 2.20088281e-01] [7.79911719e-01 5.83914726e-01 6.03969465e-01] [2.20088281e-01 5.83914726e-01 3.96030535e-01] [7.79911719e-01 4.16085274e-01 3.96030535e-01] [2.20088281e-01 4.16085274e-01 6.03969465e-01] [6.03969465e-01 2.79911719e-01 8.39147261e-02] [3.96030535e-01 7.20088281e-01 8.39147261e-02] [3.96030535e-01 2.79911719e-01 9.16085274e-01] [6.03969465e-01 7.20088281e-01 9.16085274e-01] [5.83914726e-01 1.03969465e-01 2.79911719e-01] [5.83914726e-01 8.96030535e-01 7.20088281e-01] [4.16085274e-01 8.96030535e-01 2.79911719e-01] [4.16085274e-01 1.03969465e-01 7.20088281e-01] [7.79911719e-01 8.39147261e-02 1.03969465e-01] [2.20088281e-01 8.39147261e-02 8.96030535e-01] [7.79911719e-01 9.16085274e-01 8.96030535e-01] [2.20088281e-01 9.16085274e-01 1.03969465e-01] [1.03969465e-01 7.79911719e-01 8.39147261e-02] [8.96030535e-01 2.20088281e-01 8.39147261e-02] [8.96030535e-01 7.79911719e-01 9.16085274e-01] [1.03969465e-01 2.20088281e-01 9.16085274e-01] [8.39147261e-02 6.03969465e-01 2.79911719e-01] [8.39147261e-02 3.96030535e-01 7.20088281e-01] [9.16085274e-01 3.96030535e-01 2.79911719e-01] [9.16085274e-01 6.03969465e-01 7.20088281e-01] [2.79911719e-01 5.83914726e-01 1.03969465e-01] [7.20088281e-01 5.83914726e-01 8.96030535e-01] [2.79911719e-01 4.16085274e-01 8.96030535e-01] [7.20088281e-01 4.16085274e-01 1.03969465e-01] [1.03969465e-01 2.79911719e-01 5.83914726e-01] [8.96030535e-01 7.20088281e-01 5.83914726e-01] [8.96030535e-01 2.79911719e-01 4.16085274e-01] [1.03969465e-01 7.20088281e-01 4.16085274e-01] [8.39147261e-02 1.03969465e-01 7.79911719e-01] [8.39147261e-02 8.96030535e-01 2.20088281e-01] [9.16085274e-01 8.96030535e-01 7.79911719e-01] [9.16085274e-01 1.03969465e-01 2.20088281e-01] [2.79911719e-01 8.39147261e-02 6.03969465e-01] [7.20088281e-01 8.39147261e-02 3.96030535e-01] [2.79911719e-01 9.16085274e-01 3.96030535e-01] [7.20088281e-01 9.16085274e-01 6.03969465e-01] [3.96030535e-01 2.20088281e-01 4.16085274e-01] [6.03969465e-01 7.79911719e-01 4.16085274e-01] [6.03969465e-01 2.20088281e-01 5.83914726e-01] [3.96030535e-01 7.79911719e-01 5.83914726e-01] [4.16085274e-01 3.96030535e-01 2.20088281e-01] [4.16085274e-01 6.03969465e-01 7.79911719e-01] [5.83914726e-01 6.03969465e-01 2.20088281e-01] [5.83914726e-01 3.96030535e-01 7.79911719e-01] [2.20088281e-01 4.16085274e-01 3.96030535e-01] [7.79911719e-01 4.16085274e-01 6.03969465e-01] [2.20088281e-01 5.83914726e-01 6.03969465e-01] [7.79911719e-01 5.83914726e-01 3.96030535e-01] [3.96030535e-01 7.20088281e-01 9.16085274e-01] [6.03969465e-01 2.79911719e-01 9.16085274e-01] [6.03969465e-01 7.20088281e-01 8.39147261e-02] [3.96030535e-01 2.79911719e-01 8.39147261e-02] [4.16085274e-01 8.96030535e-01 7.20088281e-01] [4.16085274e-01 1.03969465e-01 2.79911719e-01] [5.83914726e-01 1.03969465e-01 7.20088281e-01] [5.83914726e-01 8.96030535e-01 2.79911719e-01] [2.20088281e-01 9.16085274e-01 8.96030535e-01] [7.79911719e-01 9.16085274e-01 1.03969465e-01] [2.20088281e-01 8.39147261e-02 1.03969465e-01] [7.79911719e-01 8.39147261e-02 8.96030535e-01] [8.96030535e-01 2.20088281e-01 9.16085274e-01] [1.03969465e-01 7.79911719e-01 9.16085274e-01] [1.03969465e-01 2.20088281e-01 8.39147261e-02] [8.96030535e-01 7.79911719e-01 8.39147261e-02] [9.16085274e-01 3.96030535e-01 7.20088281e-01] [9.16085274e-01 6.03969465e-01 2.79911719e-01] [8.39147261e-02 6.03969465e-01 7.20088281e-01] [8.39147261e-02 3.96030535e-01 2.79911719e-01] [7.20088281e-01 4.16085274e-01 8.96030535e-01] [2.79911719e-01 4.16085274e-01 1.03969465e-01] [7.20088281e-01 5.83914726e-01 1.03969465e-01] [2.79911719e-01 5.83914726e-01 8.96030535e-01] [8.96030535e-01 7.20088281e-01 4.16085274e-01] [1.03969465e-01 2.79911719e-01 4.16085274e-01] [1.03969465e-01 7.20088281e-01 5.83914726e-01] [8.96030535e-01 2.79911719e-01 5.83914726e-01] [9.16085274e-01 8.96030535e-01 2.20088281e-01] [9.16085274e-01 1.03969465e-01 7.79911719e-01] [8.39147261e-02 1.03969465e-01 2.20088281e-01] [8.39147261e-02 8.96030535e-01 7.79911719e-01] [7.20088281e-01 9.16085274e-01 3.96030535e-01] [2.79911719e-01 9.16085274e-01 6.03969465e-01] [7.20088281e-01 8.39147261e-02 6.03969465e-01] [2.79911719e-01 8.39147261e-02 3.96030535e-01] [6.87884191e-01 3.31773871e-01 5.18621529e-02] [3.12115809e-01 6.68226129e-01 5.18621529e-02] [3.12115809e-01 3.31773871e-01 9.48137847e-01] [6.87884191e-01 6.68226129e-01 9.48137847e-01] [5.18621529e-02 6.87884191e-01 3.31773871e-01] [5.18621529e-02 3.12115809e-01 6.68226129e-01] [9.48137847e-01 3.12115809e-01 3.31773871e-01] [9.48137847e-01 6.87884191e-01 6.68226129e-01] [3.31773871e-01 5.18621529e-02 6.87884191e-01] [6.68226129e-01 5.18621529e-02 3.12115809e-01] [3.31773871e-01 9.48137847e-01 3.12115809e-01] [6.68226129e-01 9.48137847e-01 6.87884191e-01] [6.87884191e-01 8.31773871e-01 5.51862153e-01] [3.12115809e-01 1.68226129e-01 5.51862153e-01] [3.12115809e-01 8.31773871e-01 4.48137847e-01] [6.87884191e-01 1.68226129e-01 4.48137847e-01] [5.18621529e-02 1.87884191e-01 8.31773871e-01] [5.18621529e-02 8.12115809e-01 1.68226129e-01] [9.48137847e-01 8.12115809e-01 8.31773871e-01] [9.48137847e-01 1.87884191e-01 1.68226129e-01] [3.31773871e-01 5.51862153e-01 1.87884191e-01] [6.68226129e-01 5.51862153e-01 8.12115809e-01] [3.31773871e-01 4.48137847e-01 8.12115809e-01] [6.68226129e-01 4.48137847e-01 1.87884191e-01] [1.87884191e-01 3.31773871e-01 5.51862153e-01] [8.12115809e-01 6.68226129e-01 5.51862153e-01] [8.12115809e-01 3.31773871e-01 4.48137847e-01] [1.87884191e-01 6.68226129e-01 4.48137847e-01] [5.51862153e-01 6.87884191e-01 8.31773871e-01] [5.51862153e-01 3.12115809e-01 1.68226129e-01] [4.48137847e-01 3.12115809e-01 8.31773871e-01] [4.48137847e-01 6.87884191e-01 1.68226129e-01] [8.31773871e-01 5.18621529e-02 1.87884191e-01] [1.68226129e-01 5.18621529e-02 8.12115809e-01] [8.31773871e-01 9.48137847e-01 8.12115809e-01] [1.68226129e-01 9.48137847e-01 1.87884191e-01] [1.87884191e-01 8.31773871e-01 5.18621529e-02] 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-7.27490884e-11] [ 7.27490884e-11 -1.29214520e-09 -1.23847429e-09] [ 7.27490884e-11 1.29214520e-09 1.23847429e-09] [-7.27490884e-11 1.29214520e-09 -1.23847429e-09] [-7.27490884e-11 -1.29214520e-09 1.23847429e-09] [-1.23847429e-09 7.27490884e-11 -1.29214520e-09] [ 1.23847429e-09 7.27490884e-11 1.29214520e-09] [-1.23847429e-09 -7.27490884e-11 1.29214520e-09] [ 1.23847429e-09 -7.27490884e-11 -1.29214520e-09] [ 1.29214520e-09 1.23847429e-09 -7.27490884e-11] [-1.29214520e-09 -1.23847429e-09 -7.27490884e-11] [-1.29214520e-09 1.23847429e-09 7.27490884e-11] [ 1.29214520e-09 -1.23847429e-09 7.27490884e-11] [-7.27490884e-11 1.29214520e-09 1.23847429e-09] [-7.27490884e-11 -1.29214520e-09 -1.23847429e-09] [ 7.27490884e-11 -1.29214520e-09 1.23847429e-09] [ 7.27490884e-11 1.29214520e-09 -1.23847429e-09] [ 1.23847429e-09 -7.27490884e-11 1.29214520e-09] [-1.23847429e-09 -7.27490884e-11 -1.29214520e-09] [ 1.23847429e-09 7.27490884e-11 -1.29214520e-09] [-1.23847429e-09 7.27490884e-11 1.29214520e-09] [ 1.29214520e-09 1.23847429e-09 -7.27490884e-11] [-1.29214520e-09 -1.23847429e-09 -7.27490884e-11] [-1.29214520e-09 1.23847429e-09 7.27490884e-11] [ 1.29214520e-09 -1.23847429e-09 7.27490884e-11] [-7.27490884e-11 1.29214520e-09 1.23847429e-09] [-7.27490884e-11 -1.29214520e-09 -1.23847429e-09] [ 7.27490884e-11 -1.29214520e-09 1.23847429e-09] [ 7.27490884e-11 1.29214520e-09 -1.23847429e-09] [ 1.23847429e-09 -7.27490884e-11 1.29214520e-09] [-1.23847429e-09 -7.27490884e-11 -1.29214520e-09] [ 1.23847429e-09 7.27490884e-11 -1.29214520e-09] [-1.23847429e-09 7.27490884e-11 1.29214520e-09] [ 1.29214520e-09 1.23847429e-09 -7.27490884e-11] [-1.29214520e-09 -1.23847429e-09 -7.27490884e-11] [-1.29214520e-09 1.23847429e-09 7.27490884e-11] [ 1.29214520e-09 -1.23847429e-09 7.27490884e-11] [-7.27490884e-11 1.29214520e-09 1.23847429e-09] [-7.27490884e-11 -1.29214520e-09 -1.23847429e-09] [ 7.27490884e-11 -1.29214520e-09 1.23847429e-09] [ 7.27490884e-11 1.29214520e-09 -1.23847429e-09] [ 1.23847429e-09 -7.27490884e-11 1.29214520e-09] [-1.23847429e-09 -7.27490884e-11 -1.29214520e-09] [ 1.23847429e-09 7.27490884e-11 -1.29214520e-09] [-1.23847429e-09 7.27490884e-11 1.29214520e-09] [ 1.29214520e-09 1.23847429e-09 -7.27490884e-11] [-1.29214520e-09 -1.23847429e-09 -7.27490884e-11] [-1.29214520e-09 1.23847429e-09 7.27490884e-11] [ 1.29214520e-09 -1.23847429e-09 7.27490884e-11] [-7.27490884e-11 1.29214520e-09 1.23847429e-09] [-7.27490884e-11 -1.29214520e-09 -1.23847429e-09] [ 7.27490884e-11 -1.29214520e-09 1.23847429e-09] [ 7.27490884e-11 1.29214520e-09 -1.23847429e-09] [ 1.23847429e-09 -7.27490884e-11 1.29214520e-09] [-1.23847429e-09 -7.27490884e-11 -1.29214520e-09] [ 1.23847429e-09 7.27490884e-11 -1.29214520e-09] [-1.23847429e-09 7.27490884e-11 1.29214520e-09]] stress = [2.48481827e-12 2.48481827e-12 2.48481827e-12 0.00000000e+00 0.00000000e+00 1.47574903e-34] energy per atom = -5.404642003305969 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0