element(s): ['C', 'Si'] AFLOW prototype label: AB_hP38_156_7a6b6c_7a6b6c 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', 'z37', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.094', '15.543891', '0.039430474', '0.14470115', '0.25001061', '0.46061394', '0.61850837', '0.93416308', '0.82891157', '0.2105292', '0.89471234', '0.42103578', '0.78942874', '0.10526689', '0.99997353', '0.57893489', '0.67100113', '0.9869322', '0.77632658', '0.5657508', '0.35534826', '0.19746324', '0.6315554', '0.94735182', '0.52627409', '0.73684203', '0.31577466', '0.15789526', '0.88167', '0.7237717', '0.51316777', '0.40784222', '0.30259195', '0.09220804', '0.26311478', '0.36839622', '0.47368651', '0.052630088', '0.68419366', '0.84209103'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.03943047] [0. 0. 0.14470115] [0. 0. 0.25001061] [0. 0. 0.46061394] [0. 0. 0.61850837] [0. 0. 0.93416308] [0. 0. 0.82891157] [0.33333333 0.66666667 0.67100113] [0.33333333 0.66666667 0.9869322 ] [0.33333333 0.66666667 0.77632658] [0.33333333 0.66666667 0.5657508 ] [0.33333333 0.66666667 0.35534826] [0.33333333 0.66666667 0.19746324] [0.66666667 0.33333333 0.88167 ] [0.66666667 0.33333333 0.7237717 ] [0.66666667 0.33333333 0.51316777] [0.66666667 0.33333333 0.40784222] [0.66666667 0.33333333 0.30259195] [0.66666667 0.33333333 0.09220804] [0. 0. 0.2105292 ] [0. 0. 0.89471234] [0. 0. 0.42103578] [0. 0. 0.78942874] [0. 0. 0.10526689] [0. 0. 0.99997353] [0. 0. 0.57893489] [0.33333333 0.66666667 0.6315554 ] [0.33333333 0.66666667 0.94735182] [0.33333333 0.66666667 0.52627409] [0.33333333 0.66666667 0.73684203] [0.33333333 0.66666667 0.31577466] [0.33333333 0.66666667 0.15789526] [0.66666667 0.33333333 0.26311478] [0.66666667 0.33333333 0.36839622] [0.66666667 0.33333333 0.47368651] [0.66666667 0.33333333 0.05263009] [0.66666667 0.33333333 0.68419366] [0.66666667 0.33333333 0.84209103]] spacegroup = 156 cell = [[3.094, 0, 0], [-1.547, 2.6794825993091, 0], [0, 0, 48.0928]] ========================================= Step Time Energy fmax BFGS: 0 11:49:02 -243.602286 0.257469 BFGS: 1 11:49:02 -243.608336 0.219739 BFGS: 2 11:49:02 -243.612353 0.180619 BFGS: 3 11:49:02 -243.615381 0.175676 BFGS: 4 11:49:02 -243.624775 0.195251 BFGS: 5 11:49:02 -243.634459 0.223161 BFGS: 6 11:49:03 -243.644092 0.157054 BFGS: 7 11:49:04 -243.649690 0.094234 BFGS: 8 11:49:04 -243.652631 0.085933 BFGS: 9 11:49:04 -243.653696 0.041423 BFGS: 10 11:49:04 -243.653945 0.020559 BFGS: 11 11:49:04 -243.653983 0.010373 BFGS: 12 11:49:04 -243.653996 0.009569 BFGS: 13 11:49:04 -243.654013 0.009109 BFGS: 14 11:49:04 -243.654029 0.009155 BFGS: 15 11:49:05 -243.654042 0.009430 BFGS: 16 11:49:05 -243.654054 0.009563 BFGS: 17 11:49:05 -243.654070 0.009330 BFGS: 18 11:49:05 -243.654089 0.008532 BFGS: 19 11:49:05 -243.654109 0.012259 BFGS: 20 11:49:05 -243.654130 0.012225 BFGS: 21 11:49:05 -243.654156 0.014586 BFGS: 22 11:49:05 -243.654192 0.015573 BFGS: 23 11:49:05 -243.654230 0.013065 BFGS: 24 11:49:05 -243.654253 0.008864 BFGS: 25 11:49:05 -243.654261 0.004358 BFGS: 26 11:49:05 -243.654264 0.003557 BFGS: 27 11:49:05 -243.654267 0.003606 BFGS: 28 11:49:05 -243.654269 0.003224 BFGS: 29 11:49:05 -243.654271 0.002116 BFGS: 30 11:49:05 -243.654272 0.002263 BFGS: 31 11:49:06 -243.654273 0.001738 BFGS: 32 11:49:06 -243.654273 0.001100 BFGS: 33 11:49:06 -243.654273 0.000654 BFGS: 34 11:49:06 -243.654273 0.000538 BFGS: 35 11:49:06 -243.654273 0.000388 BFGS: 36 11:49:06 -243.654273 0.000247 BFGS: 37 11:49:06 -243.654274 0.000174 BFGS: 38 11:49:06 -243.654274 0.000151 BFGS: 39 11:49:06 -243.654274 0.000161 BFGS: 40 11:49:06 -243.654274 0.000209 BFGS: 41 11:49:06 -243.654274 0.000156 BFGS: 42 11:49:06 -243.654274 0.000141 BFGS: 43 11:49:06 -243.654274 0.000140 BFGS: 44 11:49:06 -243.654274 0.000121 BFGS: 45 11:49:06 -243.654274 0.000091 BFGS: 46 11:49:06 -243.654274 0.000035 BFGS: 47 11:49:06 -243.654274 0.000008 BFGS: 48 11:49:06 -243.654274 0.000008 BFGS: 49 11:49:06 -243.654274 0.000012 BFGS: 50 11:49:06 -243.654274 0.000017 BFGS: 51 11:49:07 -243.654274 0.000030 BFGS: 52 11:49:07 -243.654274 0.000037 BFGS: 53 11:49:07 -243.654274 0.000026 BFGS: 54 11:49:07 -243.654274 0.000008 BFGS: 55 11:49:07 -243.654274 0.000002 BFGS: 56 11:49:07 -243.654274 0.000001 BFGS: 57 11:49:07 -243.654274 0.000001 BFGS: 58 11:49:07 -243.654274 0.000001 BFGS: 59 11:49:07 -243.654274 0.000000 BFGS: 60 11:49:07 -243.654274 0.000000 BFGS: 61 11:49:07 -243.654274 0.000000 BFGS: 62 11:49:07 -243.654274 0.000000 BFGS: 63 11:49:07 -243.654274 0.000000 BFGS: 64 11:49:07 -243.654274 0.000000 BFGS: 65 11:49:07 -243.654274 0.000000 BFGS: 66 11:49:07 -243.654274 0.000000 BFGS: 67 11:49:07 -243.654274 0.000000 BFGS: 68 11:49:07 -243.654274 0.000000 BFGS: 69 11:49:07 -243.654274 0.000000 BFGS: 70 11:49:07 -243.654274 0.000000 BFGS: 71 11:49:07 -243.654274 0.000000 BFGS: 72 11:49:07 -243.654274 0.000000 BFGS: 73 11:49:08 -243.654274 0.000000 BFGS: 74 11:49:08 -243.654274 0.000000 BFGS: 75 11:49:08 -243.654274 0.000000 BFGS: 76 11:49:08 -243.654274 0.000000 BFGS: 77 11:49:08 -243.654274 0.000000 BFGS: 78 11:49:08 -243.654274 0.000000 BFGS: 79 11:49:08 -243.654274 0.000000 BFGS: 80 11:49:08 -243.654274 0.000000 BFGS: 81 11:49:08 -243.654274 0.000000 BFGS: 82 11:49:08 -243.654274 0.000000 BFGS: 83 11:49:08 -243.654274 0.000000 Minimization converged after 83 steps. Maximum force component: 9.845733117685995e-09 eV/Angstrom Maximum stress component: 1.749919210808642e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.57574270e-46 2.62419707e-45 3.94763159e-02] [0.00000000e+00 2.59068210e-34 1.44739474e-01] [0.00000000e+00 7.28218683e-36 2.50002632e-01] [0.00000000e+00 4.96591558e-36 4.60528947e-01] [0.00000000e+00 8.41555817e-36 6.18423684e-01] [1.44010145e-36 0.00000000e+00 9.34213158e-01] [0.00000000e+00 2.03007779e-35 8.28950000e-01] [3.33333333e-01 6.66666667e-01 6.71055263e-01] [3.33333333e-01 6.66666667e-01 9.86844737e-01] [3.33333333e-01 6.66666667e-01 7.76318421e-01] [3.33333333e-01 6.66666667e-01 5.65792105e-01] [3.33333333e-01 6.66666667e-01 3.55265790e-01] [3.33333333e-01 6.66666667e-01 1.97371053e-01] [6.66666667e-01 3.33333333e-01 8.81581579e-01] [6.66666667e-01 3.33333333e-01 7.23686842e-01] [6.66666667e-01 3.33333333e-01 5.13160526e-01] [6.66666667e-01 3.33333333e-01 4.07897368e-01] [6.66666667e-01 3.33333333e-01 3.02634211e-01] [6.66666667e-01 3.33333333e-01 9.21078948e-02] [0.00000000e+00 1.97285251e-36 2.10528947e-01] [0.00000000e+00 1.30596807e-35 8.94739474e-01] [4.06661073e-37 0.00000000e+00 4.21055263e-01] [0.00000000e+00 2.66542629e-36 7.89476316e-01] [0.00000000e+00 4.85319514e-37 1.05265789e-01] [0.00000000e+00 2.75875752e-36 2.63166792e-06] [0.00000000e+00 1.69087233e-36 5.78950000e-01] [3.33333333e-01 6.66666667e-01 6.31581579e-01] [3.33333333e-01 6.66666667e-01 9.47371053e-01] [3.33333333e-01 6.66666667e-01 5.26318421e-01] [3.33333333e-01 6.66666667e-01 7.36844737e-01] [3.33333333e-01 6.66666667e-01 3.15792105e-01] [3.33333333e-01 6.66666667e-01 1.57897368e-01] [6.66666667e-01 3.33333333e-01 2.63160526e-01] [6.66666667e-01 3.33333333e-01 3.68423684e-01] [6.66666667e-01 3.33333333e-01 4.73686842e-01] [6.66666667e-01 3.33333333e-01 5.26342106e-02] [6.66666667e-01 3.33333333e-01 6.84213158e-01] [6.66666667e-01 3.33333333e-01 8.42107895e-01]] cellpar = Cell([[3.0830003376965003, 7.145840627428477e-19, 6.527817065315366e-30], [-1.5415001688482501, 2.6699566123211724, 1.3055634131668062e-29], [1.0127691618121651e-28, 2.9236127390076386e-28, 47.82792545985237]]) forces = [[-1.46842252e-38 -4.23897068e-38 -6.93461111e-09] [ 1.62460843e-38 4.68984056e-38 7.67219754e-09] [-1.11534130e-38 -3.21971299e-38 -5.26718846e-09] [-5.65813978e-39 -1.63336426e-38 -2.67205102e-09] [ 1.48597943e-38 4.28965312e-38 7.01752345e-09] [ 4.90591741e-39 1.41621637e-38 2.31681474e-09] [ 1.05563245e-38 3.04734840e-38 4.98521402e-09] [ 1.51825597e-39 4.38282745e-39 7.16994908e-10] [-1.79030205e-38 -5.16815684e-38 -8.45468406e-09] [-3.24274460e-30 2.80829914e-30 -6.91874469e-09] [ 6.32212528e-39 1.82504036e-38 2.98561753e-09] [ 6.98416514e-39 2.01615481e-38 3.29826522e-09] [ 4.02144881e-39 1.16089228e-38 1.89912530e-09] [ 2.08222475e-38 6.01086509e-38 9.83328619e-09] [-1.69008786e-38 -4.87886340e-38 -7.98142352e-09] [-9.34550023e-39 -2.69781353e-38 -4.41340342e-09] [ 5.58181552e-39 1.61133135e-38 2.63600697e-09] [-6.63381495e-39 -1.91501742e-38 -3.13281268e-09] [ 6.48006526e-39 1.87063371e-38 3.06020453e-09] [-8.76711011e-39 -2.53084669e-38 -4.14025925e-09] [ 1.11998466e-38 3.23311722e-38 5.28911670e-09] [-2.53816430e-39 -7.32704919e-39 -1.19864563e-09] [ 2.98909844e-39 8.62878393e-39 1.41159884e-09] [ 1.54528937e-38 4.46086617e-38 7.29761407e-09] [-1.93098933e-38 -5.57428604e-38 -9.11907838e-09] [ 1.41935049e-38 4.09731194e-38 6.70286893e-09] [ 7.38002553e-39 2.13042986e-38 3.48520990e-09] [-1.27289056e-38 -3.67451852e-38 -6.01121330e-09] [ 1.42555703e-39 4.11522868e-39 6.73217926e-10] [-1.87195388e-38 -5.40386539e-38 -8.84028406e-09] [ 3.57020811e-39 1.03063031e-38 1.68602732e-09] [ 9.18800222e-39 2.65234778e-38 4.33902514e-09] [-9.72644915e-39 -2.80778402e-38 -4.59330618e-09] [ 7.72883916e-39 2.23112368e-38 3.64993680e-09] [-1.09597492e-38 -3.16380709e-38 -5.17573095e-09] [ 6.15702155e-40 1.77737902e-39 2.90764746e-10] [-1.32111757e-38 -3.81373791e-38 -6.23896490e-09] [ 2.08486042e-38 6.01847362e-38 9.84573312e-09]] stress = [ 5.36829230e-13 5.36829230e-13 -1.74991921e-12 -5.13974736e-34 2.83786434e-37 -1.36656562e-28] energy per atom = -6.41195456686978 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0