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: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== 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 11:39:56 -228.113512 0.249044 BFGS: 1 11:39:56 -228.120471 0.187429 BFGS: 2 11:39:57 -228.122542 0.178500 BFGS: 3 11:39:57 -228.126173 0.165090 BFGS: 4 11:39:57 -228.130095 0.149079 BFGS: 5 11:39:57 -228.138237 0.163128 BFGS: 6 11:39:57 -228.146345 0.153604 BFGS: 7 11:39:57 -228.151341 0.096580 BFGS: 8 11:39:58 -228.152718 0.051910 BFGS: 9 11:39:58 -228.153023 0.024953 BFGS: 10 11:39:58 -228.153128 0.014452 BFGS: 11 11:39:58 -228.153170 0.012980 BFGS: 12 11:39:58 -228.153186 0.011978 BFGS: 13 11:39:58 -228.153199 0.011044 BFGS: 14 11:39:58 -228.153214 0.010188 BFGS: 15 11:39:58 -228.153231 0.010185 BFGS: 16 11:39:58 -228.153255 0.012087 BFGS: 17 11:39:58 -228.153288 0.011325 BFGS: 18 11:39:58 -228.153327 0.012507 BFGS: 19 11:39:58 -228.153362 0.012372 BFGS: 20 11:39:58 -228.153385 0.009062 BFGS: 21 11:39:58 -228.153396 0.005444 BFGS: 22 11:39:58 -228.153402 0.004542 BFGS: 23 11:39:58 -228.153405 0.002602 BFGS: 24 11:39:58 -228.153406 0.001647 BFGS: 25 11:39:59 -228.153406 0.001546 BFGS: 26 11:39:59 -228.153407 0.000974 BFGS: 27 11:39:59 -228.153407 0.000348 BFGS: 28 11:39:59 -228.153407 0.000218 BFGS: 29 11:39:59 -228.153407 0.000157 BFGS: 30 11:39:59 -228.153407 0.000166 BFGS: 31 11:39:59 -228.153407 0.000177 BFGS: 32 11:39:59 -228.153407 0.000200 BFGS: 33 11:39:59 -228.153407 0.000153 BFGS: 34 11:39:59 -228.153407 0.000066 BFGS: 35 11:39:59 -228.153407 0.000016 BFGS: 36 11:39:59 -228.153407 0.000009 BFGS: 37 11:39:59 -228.153407 0.000007 BFGS: 38 11:39:59 -228.153407 0.000008 BFGS: 39 11:39:59 -228.153407 0.000007 BFGS: 40 11:39:59 -228.153407 0.000004 BFGS: 41 11:39:59 -228.153407 0.000001 BFGS: 42 11:39:59 -228.153407 0.000001 BFGS: 43 11:39:59 -228.153407 0.000002 BFGS: 44 11:39:59 -228.153407 0.000003 BFGS: 45 11:40:00 -228.153407 0.000004 BFGS: 46 11:40:00 -228.153407 0.000004 BFGS: 47 11:40:00 -228.153407 0.000003 BFGS: 48 11:40:00 -228.153407 0.000002 BFGS: 49 11:40:00 -228.153407 0.000001 BFGS: 50 11:40:00 -228.153407 0.000001 BFGS: 51 11:40:00 -228.153407 0.000001 BFGS: 52 11:40:00 -228.153407 0.000000 BFGS: 53 11:40:00 -228.153407 0.000000 BFGS: 54 11:40:00 -228.153407 0.000000 BFGS: 55 11:40:00 -228.153407 0.000000 BFGS: 56 11:40:00 -228.153407 0.000000 BFGS: 57 11:40:00 -228.153407 0.000000 BFGS: 58 11:40:00 -228.153407 0.000000 BFGS: 59 11:40:00 -228.153407 0.000000 BFGS: 60 11:40:00 -228.153407 0.000000 BFGS: 61 11:40:00 -228.153407 0.000000 BFGS: 62 11:40:01 -228.153407 0.000000 BFGS: 63 11:40:01 -228.153407 0.000000 BFGS: 64 11:40:01 -228.153407 0.000000 BFGS: 65 11:40:01 -228.153407 0.000000 BFGS: 66 11:40:01 -228.153407 0.000000 BFGS: 67 11:40:01 -228.153407 0.000000 BFGS: 68 11:40:01 -228.153407 0.000000 BFGS: 69 11:40:01 -228.153407 0.000000 BFGS: 70 11:40:01 -228.153407 0.000000 Minimization converged after 70 steps. Maximum force component: 9.770615299470745e-09 eV/Angstrom Maximum stress component: 9.625734000851495e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.83661801e-39 0.00000000e+00 9.72222228e-02] [1.43200646e-35 0.00000000e+00 2.08333334e-01] [0.00000000e+00 2.41612968e-36 3.19444445e-01] [4.11949451e-36 0.00000000e+00 4.30555556e-01] [0.00000000e+00 0.00000000e+00 5.41666667e-01] [0.00000000e+00 1.65501033e-35 6.52777778e-01] [1.57484537e-36 0.00000000e+00 7.63888889e-01] [1.27736276e-36 0.00000000e+00 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 4.97984667e-36 9.44444445e-01] [5.07961768e-37 1.97673419e-36 7.22222223e-01] [0.00000000e+00 0.00000000e+00 6.11111112e-01] [0.00000000e+00 2.44105055e-36 5.00000001e-01] [0.00000000e+00 4.81845982e-37 3.88888889e-01] [0.00000000e+00 2.35465866e-36 2.77777778e-01] [0.00000000e+00 2.19630998e-36 1.66666667e-01] [1.55894581e-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 5.41521272e-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([[3.0846778118451774, 7.322003582620916e-19, 6.132646299718566e-30], [-1.5423389059225887, 2.671409347548119, 1.2265292626782094e-29], [9.013882363145025e-29, 2.602083695839142e-28, 45.33531995950787]]) forces = [[-1.94266142e-38 -5.60798044e-38 -9.77061530e-09] [ 1.65751228e-38 4.78482579e-38 8.33645777e-09] [-1.06251290e-38 -3.06721052e-38 -5.34390845e-09] [ 5.60684487e-39 1.61855669e-38 2.81996254e-09] [-4.15827917e-39 -1.20039179e-38 -2.09140644e-09] [ 2.07260429e-39 5.98309320e-39 1.04241629e-09] [-7.49530513e-40 -2.16370821e-39 -3.76976360e-10] [ 1.49448345e-38 4.31420211e-38 7.51650430e-09] [-8.45470277e-39 -2.44066245e-38 -4.25229263e-09] [-1.24537598e-39 -3.59509078e-39 -6.26361831e-10] [ 3.49539602e-39 1.00903391e-38 1.75800937e-09] [ 1.53378435e-38 4.42765403e-38 7.71416816e-09] [ 1.49387640e-38 4.31244970e-38 7.51345114e-09] [-1.81829082e-38 -5.24895344e-38 -9.14509338e-09] [-7.35824780e-39 -2.12414317e-38 -3.70083062e-09] [-9.96254673e-39 -2.87593951e-38 -5.01066273e-09] [ 5.41235947e-40 1.56241359e-39 2.72214611e-10] [ 4.08116146e-39 1.17812983e-38 2.05262009e-09] [ 1.06034412e-38 3.06094981e-38 5.33300059e-09] [ 1.02827407e-38 2.96837153e-38 5.17170425e-09] [-8.76531747e-39 -2.53032919e-38 -4.40851629e-09] [ 1.03490648e-38 2.98751766e-38 5.20506197e-09] [-2.38325412e-39 -6.87986203e-39 -1.19865762e-09] [-4.69800082e-39 -1.35619601e-38 -2.36285944e-09] [ 1.20266073e-38 3.47178247e-38 6.04878196e-09] [-1.51977069e-38 -4.38720008e-38 -7.64368647e-09] [ 1.29578690e-38 3.74061457e-38 6.51716003e-09] [ 1.26027460e-38 3.63809940e-38 6.33855093e-09] [ 1.23534913e-38 3.56614575e-38 6.21318826e-09] [ 1.11540155e-38 3.21988690e-38 5.60991190e-09] [-8.11405043e-39 -2.34232459e-38 -4.08096154e-09] [-1.17000781e-38 -3.37752161e-38 -5.88455411e-09] [-1.24874683e-38 -3.60482158e-38 -6.28057199e-09] [-1.68043609e-38 -4.85100113e-38 -8.45175306e-09] [-6.70759046e-39 -1.93631457e-38 -3.37358252e-09] [-2.90262142e-39 -8.37914626e-39 -1.45987340e-09]] stress = [-9.62573400e-12 -9.62573400e-12 -2.89880091e-12 1.02549283e-36 3.55241136e-37 -2.60495455e-27] energy per atom = -6.337594632028321 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0