element(s): ['C', 'Si'] AFLOW prototype label: AB_hP36_156_8a5b5c_8a5b5c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0939', '14.727528', '0.097173129', '0.20828436', '0.31939456', '0.43050707', '0.54161674', '0.65272563', '0.76389665', '0.98607212', '0.94439838', '0.722225', '0.61108751', '0.49997312', '0.38885955', '0.27774817', '0.16663876', '0.055529197', '0.87509158', '0.041760924', '0.26398337', '0.48620572', '0.70842417', '0.22220372', '0.44442599', '0.99998379', '0.66665165', '0.83331663', '0.59731516', '0.81940175', '0.37509487', '0.15287279', '0.93056624', '0.11109456', '0.33331393', '0.55554072', '0.77773395', '0.88888856'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0. 0.09717313] [0. 0. 0.20828436] [0. 0. 0.31939456] [0. 0. 0.43050707] [0. 0. 0.54161674] [0. 0. 0.65272563] [0. 0. 0.76389665] [0. 0. 0.98607212] [0.33333333 0.66666667 0.87509158] [0.33333333 0.66666667 0.04176092] [0.33333333 0.66666667 0.26398337] [0.33333333 0.66666667 0.48620572] [0.33333333 0.66666667 0.70842417] [0.66666667 0.33333333 0.59731516] [0.66666667 0.33333333 0.81940175] [0.66666667 0.33333333 0.37509487] [0.66666667 0.33333333 0.15287279] [0.66666667 0.33333333 0.93056624] [0. 0. 0.94439838] [0. 0. 0.722225 ] [0. 0. 0.61108751] [0. 0. 0.49997312] [0. 0. 0.38885955] [0. 0. 0.27774817] [0. 0. 0.16663876] [0. 0. 0.0555292 ] [0.33333333 0.66666667 0.22220372] [0.33333333 0.66666667 0.44442599] [0.33333333 0.66666667 0.99998379] [0.33333333 0.66666667 0.66665165] [0.33333333 0.66666667 0.83331663] [0.66666667 0.33333333 0.11109456] [0.66666667 0.33333333 0.33331393] [0.66666667 0.33333333 0.55554072] [0.66666667 0.33333333 0.77773395] [0.66666667 0.33333333 0.88888856]] spacegroup = 156 cell = [[3.0939, 0, 0], [-1.54695, 2.6793959967687, 0], [0, 0, 45.5655]] ========================================= Step Time Energy fmax BFGS: 0 12:49:54 -228.158591 0.257048 BFGS: 1 12:49:55 -228.164744 0.231634 BFGS: 2 12:49:56 -228.168306 0.210715 BFGS: 3 12:49:56 -228.171594 0.194846 BFGS: 4 12:49:57 -228.179669 0.199521 BFGS: 5 12:49:58 -228.190397 0.229828 BFGS: 6 12:49:58 -228.200748 0.180144 BFGS: 7 12:49:58 -228.208219 0.092886 BFGS: 8 12:49:59 -228.209679 0.060707 BFGS: 9 12:49:59 -228.210046 0.025378 BFGS: 10 12:49:59 -228.210130 0.013741 BFGS: 11 12:49:59 -228.210168 0.009534 BFGS: 12 12:49:59 -228.210179 0.008607 BFGS: 13 12:49:59 -228.210186 0.007917 BFGS: 14 12:49:59 -228.210194 0.007431 BFGS: 15 12:49:59 -228.210202 0.007056 BFGS: 16 12:49:59 -228.210212 0.008320 BFGS: 17 12:49:59 -228.210226 0.007016 BFGS: 18 12:49:59 -228.210241 0.008686 BFGS: 19 12:49:59 -228.210254 0.007793 BFGS: 20 12:50:00 -228.210262 0.005600 BFGS: 21 12:50:00 -228.210265 0.003322 BFGS: 22 12:50:00 -228.210267 0.002363 BFGS: 23 12:50:00 -228.210268 0.001569 BFGS: 24 12:50:00 -228.210268 0.000814 BFGS: 25 12:50:00 -228.210268 0.000629 BFGS: 26 12:50:00 -228.210268 0.000371 BFGS: 27 12:50:00 -228.210268 0.000199 BFGS: 28 12:50:00 -228.210268 0.000226 BFGS: 29 12:50:00 -228.210268 0.000296 BFGS: 30 12:50:00 -228.210268 0.000292 BFGS: 31 12:50:00 -228.210268 0.000206 BFGS: 32 12:50:00 -228.210268 0.000081 BFGS: 33 12:50:00 -228.210268 0.000027 BFGS: 34 12:50:00 -228.210268 0.000013 BFGS: 35 12:50:00 -228.210268 0.000008 BFGS: 36 12:50:00 -228.210268 0.000007 BFGS: 37 12:50:00 -228.210268 0.000009 BFGS: 38 12:50:00 -228.210268 0.000009 BFGS: 39 12:50:00 -228.210268 0.000007 BFGS: 40 12:50:01 -228.210268 0.000005 BFGS: 41 12:50:01 -228.210268 0.000006 BFGS: 42 12:50:01 -228.210268 0.000009 BFGS: 43 12:50:01 -228.210268 0.000013 BFGS: 44 12:50:01 -228.210268 0.000014 BFGS: 45 12:50:01 -228.210268 0.000008 BFGS: 46 12:50:01 -228.210268 0.000002 BFGS: 47 12:50:01 -228.210268 0.000001 BFGS: 48 12:50:01 -228.210268 0.000001 BFGS: 49 12:50:01 -228.210268 0.000000 BFGS: 50 12:50:01 -228.210268 0.000000 BFGS: 51 12:50:01 -228.210268 0.000000 BFGS: 52 12:50:01 -228.210268 0.000000 BFGS: 53 12:50:01 -228.210268 0.000000 BFGS: 54 12:50:01 -228.210268 0.000000 BFGS: 55 12:50:01 -228.210268 0.000000 BFGS: 56 12:50:02 -228.210268 0.000000 BFGS: 57 12:50:02 -228.210268 0.000000 BFGS: 58 12:50:02 -228.210268 0.000000 BFGS: 59 12:50:02 -228.210268 0.000000 BFGS: 60 12:50:02 -228.210268 0.000000 BFGS: 61 12:50:02 -228.210268 0.000000 BFGS: 62 12:50:02 -228.210268 0.000000 BFGS: 63 12:50:02 -228.210268 0.000000 BFGS: 64 12:50:02 -228.210268 0.000000 BFGS: 65 12:50:02 -228.210268 0.000000 Minimization converged after 65 steps. Maximum force component: 9.120467048262526e-09 eV/Angstrom Maximum stress component: 3.033683062034234e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.86071854e-53 3.51988191e-53 9.72222228e-02] [0.00000000e+00 1.30754332e-35 2.08333334e-01] [7.48767325e-37 0.00000000e+00 3.19444445e-01] [3.51725167e-38 4.88026071e-36 4.30555556e-01] [0.00000000e+00 3.76305033e-36 5.41666667e-01] [1.03981506e-36 0.00000000e+00 6.52777778e-01] [5.38351875e-36 0.00000000e+00 7.63888889e-01] [0.00000000e+00 7.76961588e-36 9.86111112e-01] [3.33333333e-01 6.66666667e-01 8.75000001e-01] [3.33333333e-01 6.66666667e-01 4.16666672e-02] [3.33333333e-01 6.66666667e-01 2.63888889e-01] [3.33333333e-01 6.66666667e-01 4.86111112e-01] [3.33333333e-01 6.66666667e-01 7.08333334e-01] [6.66666667e-01 3.33333333e-01 5.97222223e-01] [6.66666667e-01 3.33333333e-01 8.19444445e-01] [6.66666667e-01 3.33333333e-01 3.75000001e-01] [6.66666667e-01 3.33333333e-01 1.52777778e-01] [6.66666667e-01 3.33333333e-01 9.30555556e-01] [0.00000000e+00 1.87093969e-36 9.44444445e-01] [3.23430842e-36 0.00000000e+00 7.22222223e-01] [1.98294241e-36 0.00000000e+00 6.11111112e-01] [0.00000000e+00 0.00000000e+00 5.00000001e-01] [1.51057924e-36 0.00000000e+00 3.88888889e-01] [8.78743550e-37 0.00000000e+00 2.77777778e-01] [2.08270661e-36 0.00000000e+00 1.66666667e-01] [1.03389618e-36 0.00000000e+00 5.55555561e-02] [3.33333333e-01 6.66666667e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 4.44444445e-01] [3.33333333e-01 6.66666667e-01 5.62209390e-10] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 8.33333334e-01] [6.66666667e-01 3.33333333e-01 1.11111112e-01] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [6.66666667e-01 3.33333333e-01 5.55555556e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [6.66666667e-01 3.33333333e-01 8.88888889e-01]] cellpar = Cell([[3.082510379013896, 9.827024006218938e-19, 1.3546681359325814e-38], [-1.541255189506948, 2.669532295655233, 2.7104228784919263e-38], [1.991107234908542e-37, 5.689111128324417e-37, 45.303465332702444]]) forces = [[ 2.47392371e-47 7.06864335e-47 5.62889407e-09] [-1.62111462e-30 1.40392644e-30 -8.20364349e-09] [ 2.92098856e-47 8.34602388e-47 6.64609628e-09] [-3.43166393e-47 -9.80515620e-47 -7.80803089e-09] [-2.02639327e-31 1.75490805e-31 3.93567259e-09] [ 1.62111462e-30 -1.40392644e-30 -4.12989018e-09] [-8.29874446e-48 -2.37116709e-47 -1.88820509e-09] [-2.83161389e-47 -8.09065719e-47 -6.44274298e-09] [ 3.24222924e-30 -2.80785288e-30 -1.57100583e-10] [-6.77559651e-48 -1.93596411e-47 -1.54164475e-09] [-1.62111462e-30 1.40392644e-30 -4.44486872e-09] [-2.77961405e-47 -7.94208013e-47 -6.32442826e-09] [ 1.62111462e-30 -1.40392644e-30 -4.01077763e-09] [ 2.84163631e-47 8.11929387e-47 6.46554690e-09] [ 1.93745388e-47 5.53580954e-47 4.40826958e-09] [ 2.38572438e-47 6.81663494e-47 5.42821502e-09] [ 1.61468871e-47 4.61358552e-47 3.67388520e-09] [ 3.98360840e-48 1.13822051e-47 9.06386466e-10] [-1.40762361e-47 -4.02194669e-47 -3.20275204e-09] [-3.96680445e-48 -1.13341918e-47 -9.02563080e-10] [ 1.37292418e-47 3.92280140e-47 3.12380077e-09] [ 1.32446640e-48 3.78434490e-48 3.01354525e-10] [-2.72711522e-49 -7.79207733e-49 -6.20497820e-11] [-1.62111462e-30 1.40392644e-30 2.64520400e-09] [-7.54643370e-48 -2.15621234e-47 -1.71703257e-09] [ 1.27984436e-47 3.65684815e-47 2.91201718e-09] [ 1.62111462e-30 -1.40392644e-30 -7.93224419e-09] [-1.62111462e-30 1.40392644e-30 -9.08027561e-09] [-3.24222924e-30 2.80785288e-30 -3.67287448e-09] [-2.67063695e-47 -7.63070421e-47 -6.07647374e-09] [ 1.50534915e-47 4.30117396e-47 3.42510598e-09] [-8.10557309e-31 7.01963221e-31 7.85649729e-09] [ 4.00848540e-47 1.14532851e-46 9.12046705e-09] [ 3.20729183e-47 9.16406678e-47 7.29751928e-09] [ 5.74967985e-48 1.64283304e-47 1.30821895e-09] [ 1.10511133e-47 3.15759044e-47 2.51444884e-09]] stress = [-3.03368306e-11 -3.03368306e-11 2.35941629e-12 -1.84467075e-45 -6.39011327e-46 1.59492378e-27] energy per atom = -6.339174124296739 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0